LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26136 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 2 1 38 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) = 4.347 | 4.347 | 4.347 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -407.21829 -407.21829 1109.3303 -1946.8987 -1946.8987 7221.7884 -407.21829 0 100 -407.55308 -407.55308 -108.14673 78.387943 42.158114 -444.98624 -407.55308 0 200 -407.55523 -407.55523 -2.1045078 10.121279 14.522201 -30.957003 -407.55523 0 300 -407.55621 -407.55621 5.7112454 4.1866337 4.8785931 8.0685094 -407.55621 0 400 -407.55626 -407.55626 2.4254969 6.5704972 -2.4298603 3.1358538 -407.55626 0 500 -408.08086 -408.08086 -153.96559 348.85561 -216.95908 -593.79329 -408.08086 0 600 -408.13706 -408.13706 -251.65773 -614.29481 300.73707 -441.41545 -408.13706 0 700 -408.15736 -408.15736 -368.3661 -173.725 -484.92491 -446.44839 -408.15736 0 800 -408.17016 -408.17016 -281.73331 -525.18621 -180.48056 -139.53316 -408.17016 0 900 -408.17849 -408.17849 -40.476384 -4.8528544 -114.43689 -2.139413 -408.17849 0 1000 -408.19374 -408.19374 -284.96919 187.61231 -429.00638 -613.51349 -408.19374 0 1100 -408.1966 -408.1966 -16.059266 221.69976 -155.04856 -114.829 -408.1966 0 1200 -408.19801 -408.19801 -20.961443 -17.036971 74.970331 -120.81769 -408.19801 0 1300 -408.1983 -408.1983 5.3530254 -6.2775693 10.268687 12.067959 -408.1983 0 1400 -408.19858 -408.19858 -21.701372 -14.199805 -51.059611 0.15530005 -408.19858 0 1500 -408.19925 -408.19925 -3.4955044 -1.0178591 -3.9927711 -5.4758831 -408.19925 0 1600 -408.19932 -408.19932 -6.5120129 -6.2285304 -7.7394657 -5.5680426 -408.19932 0 1700 -408.19933 -408.19933 -1.3535672 -6.6281434 -1.7332775 4.3007191 -408.19933 0 1800 -408.19938 -408.19938 -0.03336768 -1.8973907 0.25416265 1.543125 -408.19938 0 1900 -408.19939 -408.19939 0.76055947 -0.8038382 2.3662171 0.71929947 -408.19939 0 2000 -408.1994 -408.1994 -0.23494517 -0.017961954 -0.32328369 -0.36358988 -408.1994 0 2100 -408.19941 -408.19941 4.0716722 5.5247671 3.2115077 3.478742 -408.19941 0 2200 -408.19941 -408.19941 1.5587156 1.3443864 1.5211354 1.810625 -408.19941 0 2300 -408.19941 -408.19941 -0.62287056 -0.020153093 -1.9560596 0.10760101 -408.19941 0 2400 -408.19941 -408.19941 -2.4185301 -1.443696 -4.7234032 -1.0884913 -408.19941 0 2500 -408.19942 -408.19942 -3.4406815 -1.4190493 -5.8242978 -3.0786973 -408.19942 0 2600 -408.19942 -408.19942 0.38903642 0.37330864 0.080674562 0.71312606 -408.19942 0 2700 -408.19942 -408.19942 0.20194451 -0.037693104 0.21737522 0.42615142 -408.19942 0 2737 -408.19942 -408.19942 -0.048618821 -0.056736139 -0.056174879 -0.032945444 -408.19942 0 Loop time of 2.65916 on 1 procs for 2737 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.218287114 -408.199415459 -408.199415459 Force two-norm initial, final = 7.23547 9.14317e-05 Force max component initial, final = 6.17529 4.86709e-05 Final line search alpha, max atom move = 1 4.86709e-05 Iterations, force evaluations = 2737 5475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6805 | 1.6805 | 1.6805 | 0.0 | 63.20 Neigh | 0.57428 | 0.57428 | 0.57428 | 0.0 | 21.60 Comm | 0.13649 | 0.13649 | 0.13649 | 0.0 | 5.13 Output | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2673 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9393 Ave neighs/atom = 80.9741 Neighbor list builds = 940 Dangerous builds = 551 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2737 -407.26686 -407.26686 1223.6896 2073.0989 -4971.6932 6569.6633 -407.26686 0 2800 -407.52191 -407.52191 -1344.8488 -2277.6199 -736.02049 -1020.9061 -407.52191 0 2900 -408.00352 -408.00352 -362.97115 271.23923 -296.3567 -1063.796 -408.00352 0 3000 -408.06092 -408.06092 195.77608 398.36027 -172.54533 361.5133 -408.06092 0 3100 -408.08537 -408.08537 -168.73261 -184.48692 -132.82198 -188.88893 -408.08537 0 3200 -408.0944 -408.0944 -39.267563 -63.882763 1.2385193 -55.158446 -408.0944 0 3300 -408.10273 -408.10273 460.9622 331.427 644.56629 406.89332 -408.10273 0 3400 -408.10405 -408.10405 9.2347567 15.535996 18.123239 -5.9549655 -408.10405 0 3500 -408.10494 -408.10494 -25.258368 -33.96618 -16.444642 -25.364281 -408.10494 0 3600 -408.1053 -408.1053 -15.040986 -61.146333 -1.8069257 17.8303 -408.1053 0 3700 -408.10641 -408.10641 -2.5258977 -3.8024361 -1.956331 -1.818926 -408.10641 0 3800 -408.10645 -408.10645 -2.8438836 -1.9289058 -3.455665 -3.1470802 -408.10645 0 3900 -408.10647 -408.10647 -13.411519 -15.131301 -14.074188 -11.029067 -408.10647 0 4000 -408.10648 -408.10648 3.0636904 1.0452911 4.3017804 3.8439996 -408.10648 0 4100 -408.10648 -408.10648 -0.058647306 3.1154351 -7.6929863 4.4016092 -408.10648 0 4200 -408.10648 -408.10648 -0.10496687 -0.38149929 0.1933601 -0.12676143 -408.10648 0 4300 -408.10649 -408.10649 -1.1019795 -3.6089285 1.5396824 -1.2366924 -408.10649 0 4400 -408.10649 -408.10649 -0.017873267 -0.10036585 0.029972922 0.01677313 -408.10649 0 4500 -408.10649 -408.10649 0.016318142 0.01798113 -0.076170208 0.10714351 -408.10649 0 4600 -408.10649 -408.10649 0.0515052 0.07065568 0.093339969 -0.0094800503 -408.10649 0 4699 -408.10649 -408.10649 0.020085889 0.020667574 0.021912973 0.017677119 -408.10649 0 Loop time of 1.23897 on 1 procs for 1962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.266860188 -408.106489411 -408.106489411 Force two-norm initial, final = 7.68979 3.0473e-05 Force max component initial, final = 5.62123 1.88195e-05 Final line search alpha, max atom move = 1 1.88195e-05 Iterations, force evaluations = 1962 3924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84648 | 0.84648 | 0.84648 | 0.0 | 68.32 Neigh | 0.18351 | 0.18351 | 0.18351 | 0.0 | 14.81 Comm | 0.05889 | 0.05889 | 0.05889 | 0.0 | 4.75 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1497 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 581 Dangerous builds = 336 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4699 -408.10649 -408.10649 0.020085889 0.020667574 0.021912974 0.017677119 -408.10649 0 4700 -408.10649 -408.10649 -0.00078863265 -0.00052444962 0.0010616941 -0.0029031424 -408.10649 0 4800 -408.10649 -408.10649 2.9770724e-08 7.7481335e-07 -5.4657186e-08 -6.3084399e-07 -408.10649 0 4900 -408.10649 -408.10649 8.0441683e-08 7.8034342e-08 9.4755323e-08 6.8535382e-08 -408.10649 0 5000 -408.10649 -408.10649 3.2063941e-09 9.79213e-09 -4.9829429e-10 3.2534657e-10 -408.10649 0 5036 -408.10649 -408.10649 -2.2973383e-09 -2.2929052e-09 -3.8995564e-09 -6.9955346e-10 -408.10649 0 Loop time of 0.182944 on 1 procs for 337 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.106489411 -408.106489411 -408.106489411 Force two-norm initial, final = 3.03777e-05 4.26218e-12 Force max component initial, final = 1.87652e-05 3.33938e-12 Final line search alpha, max atom move = 1 3.33938e-12 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14902 | 0.14902 | 0.14902 | 0.0 | 81.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075727 | 0.0075727 | 0.0075727 | 0.0 | 4.14 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.18 Other | | 0.02595 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5036 -408.09378 -408.09378 125.09048 -321.79456 509.75418 187.31183 -408.09378 0 5100 -408.09418 -408.09418 -2.5360993 -2.1624604 -2.9807564 -2.4650812 -408.09418 0 5200 -408.0942 -408.0942 -1.2380228 1.1260521 -0.53119944 -4.308921 -408.0942 0 5300 -408.0942 -408.0942 -0.68341609 -1.2074469 1.0919735 -1.9347749 -408.0942 0 5393 -408.0942 -408.0942 0.00011519114 0.0074446343 -0.0025850593 -0.0045140016 -408.0942 0 Loop time of 0.213452 on 1 procs for 357 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.093779929 -408.094202426 -408.094202426 Force two-norm initial, final = 0.544589 7.79917e-06 Force max component initial, final = 0.436528 6.37779e-06 Final line search alpha, max atom move = 1 6.37779e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16446 | 0.16446 | 0.16446 | 0.0 | 77.05 Neigh | 0.010773 | 0.010773 | 0.010773 | 0.0 | 5.05 Comm | 0.0092175 | 0.0092175 | 0.0092175 | 0.0 | 4.32 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.17 Other | | 0.02857 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5393 -408.05803 -408.05803 357.75876 -146.05883 732.90771 486.42739 -408.05803 0 5400 -408.05885 -408.05885 -66.716591 -17.095412 29.12318 -212.17754 -408.05885 0 5500 -408.05909 -408.05909 -4.7081083 -28.804003 16.258938 -1.5792597 -408.05909 0 5600 -408.0591 -408.0591 -1.1237929 -1.1628951 -1.0958622 -1.1126214 -408.0591 0 5700 -408.0591 -408.0591 -0.1555602 -0.18833177 -0.21494997 -0.063398864 -408.0591 0 5800 -408.0591 -408.0591 0.0019864648 0.001209643 0.002427711 0.0023220404 -408.0591 0 5900 -408.0591 -408.0591 8.3831092e-06 6.7818444e-05 -2.6334654e-05 -1.6334462e-05 -408.0591 0 6000 -408.0591 -408.0591 1.6077959e-08 -5.1032619e-07 5.1330218e-07 4.5257894e-08 -408.0591 0 6052 -408.0591 -408.0591 5.6577444e-08 7.0029581e-08 6.6086973e-08 3.3615776e-08 -408.0591 0 Loop time of 0.371294 on 1 procs for 659 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.058028267 -408.059102253 -408.059102253 Force two-norm initial, final = 0.773258 9.24136e-11 Force max component initial, final = 0.62768 6.00064e-11 Final line search alpha, max atom move = 1 6.00064e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2815 | 0.2815 | 0.2815 | 0.0 | 75.82 Neigh | 0.021816 | 0.021816 | 0.021816 | 0.0 | 5.88 Comm | 0.016535 | 0.016535 | 0.016535 | 0.0 | 4.45 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.04 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.19 Other | | 0.05059 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6052 -408.00162 -408.00162 550.1205 -8.0034847 935.97539 722.3896 -408.00162 0 6100 -408.00355 -408.00355 -24.530559 19.991189 -27.521663 -66.061203 -408.00355 0 6200 -408.00365 -408.00365 -1.7152385 -3.4903811 -1.6453598 -0.009974579 -408.00365 0 6300 -408.00365 -408.00365 -0.1266761 -0.51274989 -0.83802421 0.97074581 -408.00365 0 6400 -408.00365 -408.00365 0.0079619933 -0.03526119 -0.058701661 0.11784883 -408.00365 0 6500 -408.00365 -408.00365 -0.0041029484 -0.0042777493 -0.0038252544 -0.0042058414 -408.00365 0 6576 -408.00365 -408.00365 -8.4408864e-06 -2.8209521e-05 1.6061811e-05 -1.3174949e-05 -408.00365 0 Loop time of 0.28799 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.001615217 -408.003650241 -408.003650241 Force two-norm initial, final = 1.02768 3.08724e-08 Force max component initial, final = 0.801777 2.41797e-08 Final line search alpha, max atom move = 1 2.41797e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21706 | 0.21706 | 0.21706 | 0.0 | 75.37 Neigh | 0.0189 | 0.0189 | 0.0189 | 0.0 | 6.56 Comm | 0.012938 | 0.012938 | 0.012938 | 0.0 | 4.49 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.04 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.18 Other | | 0.03848 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6576 -407.92935 -407.92935 716.78161 139.96668 1111.7897 898.58846 -407.92935 0 6600 -407.9322 -407.9322 -17.048942 -73.718245 -7.0214117 29.59283 -407.9322 0 6700 -407.93244 -407.93244 -2.9975215 -12.681209 11.401874 -7.7132298 -407.93244 0 6800 -407.93244 -407.93244 0.14121647 0.58028577 -0.058277622 -0.098358726 -407.93244 0 6900 -407.93244 -407.93244 0.46702755 0.92906874 0.13091972 0.34109418 -407.93244 0 7000 -407.93244 -407.93244 -0.0068643639 0.0091543877 -0.042157707 0.012410228 -407.93244 0 7100 -407.93244 -407.93244 -0.00041184855 0.00060642951 -0.0046979439 0.0028559687 -407.93244 0 7200 -407.93244 -407.93244 9.4048228e-06 4.2813733e-05 -4.9616355e-05 3.501709e-05 -407.93244 0 7300 -407.93244 -407.93244 -6.9553851e-06 -7.205342e-06 -6.3924428e-06 -7.2683703e-06 -407.93244 0 7400 -407.93244 -407.93244 -2.1688705e-09 4.0255658e-09 -4.434756e-10 -1.0088702e-08 -407.93244 0 7410 -407.93244 -407.93244 -1.6195374e-08 9.1487482e-09 -4.3047728e-08 -1.4687143e-08 -407.93244 0 Loop time of 0.47472 on 1 procs for 834 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.929354087 -407.932438305 -407.932438305 Force two-norm initial, final = 1.24975 4.01142e-11 Force max component initial, final = 0.952715 3.68878e-11 Final line search alpha, max atom move = 1 3.68878e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36042 | 0.36042 | 0.36042 | 0.0 | 75.92 Neigh | 0.020501 | 0.020501 | 0.020501 | 0.0 | 4.32 Comm | 0.030908 | 0.030908 | 0.030908 | 0.0 | 6.51 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.04 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.19 Other | | 0.06181 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7410 -407.84807 -407.84807 804.8031 240.89163 1192.6341 980.88354 -407.84807 0 7500 -407.85192 -407.85192 46.536905 40.448787 161.12514 -61.963214 -407.85192 0 7600 -407.85197 -407.85197 0.58516197 0.92635202 2.1117247 -1.2825908 -407.85197 0 7700 -407.85197 -407.85197 -0.063456562 -0.38514136 0.021340377 0.1734313 -407.85197 0 7800 -407.85197 -407.85197 0.026237783 0.024141336 0.0069424878 0.047629526 -407.85197 0 7802 -407.85197 -407.85197 0.0010331184 -0.041017173 0.035909371 0.0082071572 -407.85197 0 Loop time of 0.245146 on 1 procs for 392 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.848065746 -407.851974484 -407.851974484 Force two-norm initial, final = 1.36045 4.94697e-05 Force max component initial, final = 1.02246 3.5189e-05 Final line search alpha, max atom move = 1 3.5189e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18286 | 0.18286 | 0.18286 | 0.0 | 74.59 Neigh | 0.023397 | 0.023397 | 0.023397 | 0.0 | 9.54 Comm | 0.010342 | 0.010342 | 0.010342 | 0.0 | 4.22 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.15 Other | | 0.02809 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7802 -407.76915 -407.76915 687.77074 175.98207 1020.3649 866.96526 -407.76915 0 7900 -407.77257 -407.77257 -12.932162 13.620101 -30.58403 -21.832556 -407.77257 0 8000 -407.77263 -407.77263 -4.8960989 -2.8473291 -9.8226794 -2.018288 -407.77263 0 8100 -407.77263 -407.77263 0.35152084 0.32495489 0.4182851 0.31132254 -407.77263 0 8200 -407.77263 -407.77263 -0.11001573 -0.11333701 -0.16401127 -0.052698901 -407.77263 0 8300 -407.77263 -407.77263 -0.00038085254 -0.00036099263 -0.00049842331 -0.00028314167 -407.77263 0 8400 -407.77263 -407.77263 -2.1383587e-06 -2.9770631e-06 -2.2639952e-06 -1.1740177e-06 -407.77263 0 8500 -407.77263 -407.77263 -1.6558313e-09 4.3307951e-08 -4.5688574e-08 -2.5868712e-09 -407.77263 0 8584 -407.77263 -407.77263 -1.7836387e-08 -3.1973445e-08 2.2510834e-08 -4.404655e-08 -407.77263 0 Loop time of 0.462283 on 1 procs for 782 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.769152418 -407.772633848 -407.772633848 Force two-norm initial, final = 1.17681 5.08984e-11 Force max component initial, final = 0.87525 3.77947e-11 Final line search alpha, max atom move = 1 3.77947e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35031 | 0.35031 | 0.35031 | 0.0 | 75.78 Neigh | 0.025833 | 0.025833 | 0.025833 | 0.0 | 5.59 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 4.07 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.16 Other | | 0.06643 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8584 -407.70769 -407.70769 420.77809 24.30545 640.90783 597.121 -407.70769 0 8600 -407.70925 -407.70925 -36.21392 -2.5210109 -49.536932 -56.583818 -407.70925 0 8700 -407.70965 -407.70965 15.022174 49.23069 -28.889668 24.725499 -407.70965 0 8800 -407.70966 -407.70966 4.2206147 5.818972 5.158756 1.6841162 -407.70966 0 8900 -407.70966 -407.70966 0.99035728 1.0259666 0.98225629 0.9628489 -407.70966 0 9000 -407.70966 -407.70966 -0.02165092 0.036388266 -0.029042315 -0.07229871 -407.70966 0 9084 -407.70966 -407.70966 -0.032812617 -0.039834631 -0.082000745 0.023397525 -407.70966 0 Loop time of 0.303567 on 1 procs for 500 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.707690567 -407.709657981 -407.709657981 Force two-norm initial, final = 0.764493 0.000106061 Force max component initial, final = 0.550063 7.03874e-05 Final line search alpha, max atom move = 1 7.03874e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23028 | 0.23028 | 0.23028 | 0.0 | 75.86 Neigh | 0.021104 | 0.021104 | 0.021104 | 0.0 | 6.95 Comm | 0.012756 | 0.012756 | 0.012756 | 0.0 | 4.20 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.16 Other | | 0.03885 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9084 -407.67972 -407.67972 182.29567 -20.77612 247.50965 320.15348 -407.67972 0 9100 -407.6802 -407.6802 -14.277566 -20.902209 -17.936603 -3.9938853 -407.6802 0 9200 -407.68035 -407.68035 10.872983 24.125574 3.5113466 4.9820273 -407.68035 0 9300 -407.68037 -407.68037 -1.0972797 0.46823383 -0.42090395 -3.3391689 -407.68037 0 9400 -407.68037 -407.68037 0.19617611 -0.45069095 0.35666415 0.68255514 -407.68037 0 9500 -407.68037 -407.68037 -0.0011945277 -0.00099896443 -0.0012058804 -0.0013787382 -407.68037 0 9562 -407.68037 -407.68037 -9.7400747e-06 1.0114182e-05 -1.909533e-06 -3.7424873e-05 -407.68037 0 Loop time of 0.294876 on 1 procs for 478 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679720844 -407.680367927 -407.680367927 Force two-norm initial, final = 0.354474 9.57187e-08 Force max component initial, final = 0.274896 3.21376e-08 Final line search alpha, max atom move = 1 3.21376e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21285 | 0.21285 | 0.21285 | 0.0 | 72.18 Neigh | 0.033196 | 0.033196 | 0.033196 | 0.0 | 11.26 Comm | 0.012343 | 0.012343 | 0.012343 | 0.0 | 4.19 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.17 Other | | 0.03588 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9562 -407.69381 -407.69381 -78.264094 -49.950735 -194.17129 9.3297459 -407.69381 0 9600 -407.69414 -407.69414 -8.498425 -28.79543 -17.035287 20.335442 -407.69414 0 9700 -407.69417 -407.69417 -1.0850918 -1.4989143 -0.97466265 -0.78169845 -407.69417 0 9800 -407.69417 -407.69417 15.027406 14.551557 15.900449 14.63021 -407.69417 0 9900 -407.69418 -407.69418 0.058426306 0.06346153 -0.0038281039 0.11564549 -407.69418 0 10000 -407.69418 -407.69418 -0.00017996891 0.0026578402 3.8723167e-05 -0.0032364701 -407.69418 0 10006 -407.69418 -407.69418 -0.00039433048 0.00024661157 -0.00053151175 -0.00089809127 -407.69418 0 Loop time of 0.285546 on 1 procs for 444 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.693812445 -407.694175028 -407.694175028 Force two-norm initial, final = 0.183029 9.40834e-07 Force max component initial, final = 0.166763 7.71246e-07 Final line search alpha, max atom move = 1 7.71246e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20776 | 0.20776 | 0.20776 | 0.0 | 72.76 Neigh | 0.019663 | 0.019663 | 0.019663 | 0.0 | 6.89 Comm | 0.011811 | 0.011811 | 0.011811 | 0.0 | 4.14 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.17 Other | | 0.04575 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10006 -407.74356 -407.74356 -367.41068 -148.00387 -652.54804 -301.68015 -407.74356 0 10100 -407.74475 -407.74475 2.2911486 2.348606 2.3750012 2.1498388 -407.74475 0 10200 -407.74475 -407.74475 -1.5198881 -7.1804791 -2.5935737 5.2143885 -407.74475 0 10300 -407.74475 -407.74475 0.37688302 0.35124455 0.35556525 0.42383926 -407.74475 0 10400 -407.74475 -407.74475 -0.16649674 -0.28395278 -0.020068479 -0.19546896 -407.74475 0 10500 -407.74475 -407.74475 -6.9503795e-06 -4.2694679e-05 -1.313644e-05 3.497998e-05 -407.74475 0 10600 -407.74475 -407.74475 -5.8617398e-07 -7.6277454e-07 -8.6643777e-07 -1.2930963e-07 -407.74475 0 10700 -407.74475 -407.74475 -8.0846107e-09 -1.6468416e-08 -3.5147284e-09 -4.2706879e-09 -407.74475 0 10799 -407.74475 -407.74475 -1.2761995e-10 2.1472267e-09 -2.2759932e-10 -2.3024872e-09 -407.74475 0 Loop time of 0.446182 on 1 procs for 793 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.743558158 -407.744754457 -407.744754457 Force two-norm initial, final = 0.643048 3.72135e-12 Force max component initial, final = 0.560404 1.9768e-12 Final line search alpha, max atom move = 1 1.9768e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35639 | 0.35639 | 0.35639 | 0.0 | 79.87 Neigh | 0.012414 | 0.012414 | 0.012414 | 0.0 | 2.78 Comm | 0.018203 | 0.018203 | 0.018203 | 0.0 | 4.08 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.19 Other | | 0.0582 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10799 -407.81209 -407.81209 -634.6919 -310.27209 -1039.458 -554.34563 -407.81209 0 10800 -407.81227 -407.81227 45.360957 283.89897 -270.7662 122.9501 -407.81227 0 10900 -407.81458 -407.81458 2.7883061 3.2112826 3.852318 1.3013176 -407.81458 0 11000 -407.81459 -407.81459 -0.19604435 -0.86472712 1.6022657 -1.3256717 -407.81459 0 11100 -407.81459 -407.81459 -0.053689205 -0.42874698 0.025721739 0.24195763 -407.81459 0 11200 -407.81459 -407.81459 -0.026197613 0.10573709 0.035071925 -0.21940185 -407.81459 0 11300 -407.81459 -407.81459 0.00045587373 0.00040571792 0.00069805895 0.00026384431 -407.81459 0 11367 -407.81459 -407.81459 -0.00058875717 -0.00053620669 -0.00053285491 -0.0006972099 -407.81459 0 Loop time of 0.336688 on 1 procs for 568 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.812091523 -407.814585845 -407.814585845 Force two-norm initial, final = 1.06332 8.83153e-07 Force max component initial, final = 0.892399 5.98315e-07 Final line search alpha, max atom move = 1 5.98315e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25432 | 0.25432 | 0.25432 | 0.0 | 75.54 Neigh | 0.022233 | 0.022233 | 0.022233 | 0.0 | 6.60 Comm | 0.015024 | 0.015024 | 0.015024 | 0.0 | 4.46 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.04 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.18 Other | | 0.04437 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 11367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11367 -407.88491 -407.88491 -713.87672 -340.61795 -1176.5602 -624.45204 -407.88491 0 11400 -407.88763 -407.88763 -51.699278 -59.294201 -11.200648 -84.602984 -407.88763 0 11500 -407.8877 -407.8877 -0.21350167 -3.7989869 4.2996283 -1.1411464 -407.8877 0 11600 -407.8877 -407.8877 0.27528901 -0.43252392 0.87981474 0.37857622 -407.8877 0 11700 -407.8877 -407.8877 0.16826393 0.19485095 -0.061446717 0.37138757 -407.8877 0 11800 -407.8877 -407.8877 0.0085617266 0.0073873365 0.0083190157 0.0099788276 -407.8877 0 11900 -407.8877 -407.8877 1.0378896e-06 6.5247094e-06 -2.7672054e-06 -6.4383537e-07 -407.8877 0 11916 -407.8877 -407.8877 4.7799367e-08 4.2505049e-07 3.7955349e-07 -6.6120587e-07 -407.8877 0 Loop time of 0.306519 on 1 procs for 549 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.884913281 -407.887699545 -407.887699545 Force two-norm initial, final = 1.1983 7.87203e-10 Force max component initial, final = 1.00963 5.67132e-10 Final line search alpha, max atom move = 1 5.67132e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23345 | 0.23345 | 0.23345 | 0.0 | 76.16 Neigh | 0.017364 | 0.017364 | 0.017364 | 0.0 | 5.66 Comm | 0.013378 | 0.013378 | 0.013378 | 0.0 | 4.36 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.18 Other | | 0.04163 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11916 -407.95132 -407.95132 -599.18781 -203.42868 -1067.7887 -526.34604 -407.95132 0 12000 -407.95334 -407.95334 10.988684 21.236927 1.8237695 9.9053546 -407.95334 0 12100 -407.95335 -407.95335 -0.21108654 -0.73192445 -0.25661382 0.35527865 -407.95335 0 12200 -407.95335 -407.95335 -0.20274399 -0.2204308 -0.17078764 -0.21701354 -407.95335 0 12300 -407.95335 -407.95335 -0.00054110434 -0.011887328 -0.008825518 0.019089533 -407.95335 0 12347 -407.95335 -407.95335 -0.00095149824 0.0092787667 0.00019592994 -0.012329191 -407.95335 0 Loop time of 0.239564 on 1 procs for 431 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.951322008 -407.953352203 -407.953352203 Force two-norm initial, final = 1.05179 1.73033e-05 Force max component initial, final = 0.91585 1.05707e-05 Final line search alpha, max atom move = 1 1.05707e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18068 | 0.18068 | 0.18068 | 0.0 | 75.42 Neigh | 0.017754 | 0.017754 | 0.017754 | 0.0 | 7.41 Comm | 0.010353 | 0.010353 | 0.010353 | 0.0 | 4.32 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.03 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.17 Other | | 0.03029 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9390 Ave neighs/atom = 80.9483 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12347 -408.00441 -408.00441 -437.60738 -38.214161 -887.34258 -387.2654 -408.00441 0 12400 -408.0056 -408.0056 6.6777368 15.025426 5.5691842 -0.56139976 -408.0056 0 12500 -408.00561 -408.00561 0.79600595 1.5420669 0.14833374 0.69761717 -408.00561 0 12600 -408.00561 -408.00561 0.036175721 0.060367082 0.02837056 0.019789523 -408.00561 0 12700 -408.00561 -408.00561 -0.018632335 0.073082332 -0.24900628 0.12002694 -408.00561 0 12774 -408.00561 -408.00561 -0.0020261456 -0.0067941337 0.0022972006 -0.0015815037 -408.00561 0 Loop time of 0.262274 on 1 procs for 427 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 = -408.004409871 -408.005612764 -408.005612764 Force two-norm initial, final = 0.842316 6.43365e-06 Force max component initial, final = 0.760778 5.82225e-06 Final line search alpha, max atom move = 1 5.82225e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20429 | 0.20429 | 0.20429 | 0.0 | 77.89 Neigh | 0.013882 | 0.013882 | 0.013882 | 0.0 | 5.29 Comm | 0.010678 | 0.010678 | 0.010678 | 0.0 | 4.07 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.03 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.17 Other | | 0.03289 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 12774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12774 -408.04011 -408.04011 -272.86456 113.52282 -690.03955 -242.07695 -408.04011 0 12800 -408.04068 -408.04068 -2.743095 1.0931662 5.6139889 -14.93644 -408.04068 0 12900 -408.04069 -408.04069 -1.940945 -1.3371926 -5.0212383 0.53559603 -408.04069 0 13000 -408.04069 -408.04069 0.026609953 0.096595655 0.38682095 -0.40358675 -408.04069 0 13100 -408.04069 -408.04069 -0.0089129113 -0.078083901 -0.50086486 0.55221003 -408.04069 0 13200 -408.04069 -408.04069 0.00065801602 0.004116011 -0.0020231708 -0.00011879214 -408.04069 0 13215 -408.04069 -408.04069 -0.00073136246 -0.0031484303 0.00045820039 0.00049614253 -408.04069 0 Loop time of 0.262797 on 1 procs for 441 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.040111028 -408.040688741 -408.040688741 Force two-norm initial, final = 0.640946 7.7173e-06 Force max component initial, final = 0.591445 2.69745e-06 Final line search alpha, max atom move = 1 2.69745e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20928 | 0.20928 | 0.20928 | 0.0 | 79.64 Neigh | 0.0068514 | 0.0068514 | 0.0068514 | 0.0 | 2.61 Comm | 0.010726 | 0.010726 | 0.010726 | 0.0 | 4.08 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.04 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.17 Other | | 0.03539 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 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 : 13215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13215 -408.05654 -408.05654 -114.00605 256.38637 -495.77989 -102.62465 -408.05654 0 13300 -408.05674 -408.05674 0.18097169 -1.836784 1.4225368 0.95716231 -408.05674 0 13400 -408.05674 -408.05674 0.24405968 0.28300057 -0.22698888 0.67616734 -408.05674 0 13500 -408.05674 -408.05674 -0.038652573 -0.045346551 -0.079129446 0.0085182782 -408.05674 0 13505 -408.05674 -408.05674 -0.0085385473 -0.0048503797 0.022463059 -0.043228321 -408.05674 0 Loop time of 0.185999 on 1 procs for 290 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.056535517 -408.056743652 -408.056743652 Force two-norm initial, final = 0.488463 4.28339e-05 Force max component initial, final = 0.424863 3.70419e-05 Final line search alpha, max atom move = 1 3.70419e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14854 | 0.14854 | 0.14854 | 0.0 | 79.86 Neigh | 0.0038848 | 0.0038848 | 0.0038848 | 0.0 | 2.09 Comm | 0.0075088 | 0.0075088 | 0.0075088 | 0.0 | 4.04 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.04 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.19 Other | | 0.02562 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 13505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13505 -408.05239 -408.05239 78.845308 515.64904 -357.71521 78.602096 -408.05239 0 13600 -408.05262 -408.05262 -1.9816853 -1.3644577 -3.7321173 -0.84848088 -408.05262 0 13700 -408.05263 -408.05263 0.24689475 0.73691189 0.1756366 -0.17186424 -408.05263 0 13800 -408.05263 -408.05263 0.029201728 0.0025980589 -0.012730737 0.09773786 -408.05263 0 13900 -408.05263 -408.05263 0.00015894517 0.00021887395 0.00030983104 -5.1869486e-05 -408.05263 0 14000 -408.05263 -408.05263 -6.4156427e-07 -6.4284006e-06 1.8019087e-06 2.7017992e-06 -408.05263 0 14100 -408.05263 -408.05263 1.7414321e-08 1.2738068e-08 1.7803369e-08 2.1701526e-08 -408.05263 0 14110 -408.05263 -408.05263 -3.6200131e-08 -7.4477176e-08 1.0091398e-09 -3.5132356e-08 -408.05263 0 Loop time of 0.338339 on 1 procs for 605 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.052388797 -408.052625041 -408.052625041 Force two-norm initial, final = 0.543953 7.0842e-11 Force max component initial, final = 0.441854 6.37976e-11 Final line search alpha, max atom move = 1 6.37976e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27486 | 0.27486 | 0.27486 | 0.0 | 81.24 Neigh | 0.0031257 | 0.0031257 | 0.0031257 | 0.0 | 0.92 Comm | 0.013784 | 0.013784 | 0.013784 | 0.0 | 4.07 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.19 Other | | 0.0458 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 14110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14110 -408.02313 -408.02313 356.89689 967.69394 -280.88636 383.8831 -408.02313 0 14200 -408.02435 -408.02435 6.5383809 5.8774888 10.377513 3.3601407 -408.02435 0 14300 -408.02436 -408.02436 0.4287208 0.42498317 0.36892736 0.49225186 -408.02436 0 14400 -408.02436 -408.02436 -0.17647745 -0.14621786 -0.29573311 -0.087481387 -408.02436 0 14500 -408.02436 -408.02436 6.5454885e-05 -0.0081134325 -0.012097886 0.020407683 -408.02436 0 14600 -408.02436 -408.02436 -1.3346468e-05 0.00010938006 0.00033038788 -0.00047980734 -408.02436 0 14700 -408.02436 -408.02436 -1.5974265e-07 -4.334202e-07 -9.6533067e-08 5.072532e-08 -408.02436 0 14800 -408.02436 -408.02436 5.1736956e-09 4.1589081e-09 1.159239e-09 1.020294e-08 -408.02436 0 14820 -408.02436 -408.02436 -7.7767447e-10 -8.3219613e-10 1.1719011e-09 -2.6727283e-09 -408.02436 0 Loop time of 0.393542 on 1 procs for 710 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.023125368 -408.024358424 -408.024358424 Force two-norm initial, final = 0.934628 4.48818e-12 Force max component initial, final = 0.829237 2.29073e-12 Final line search alpha, max atom move = 1 2.29073e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31294 | 0.31294 | 0.31294 | 0.0 | 79.52 Neigh | 0.011288 | 0.011288 | 0.011288 | 0.0 | 2.87 Comm | 0.016092 | 0.016092 | 0.016092 | 0.0 | 4.09 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.04 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.18 Other | | 0.05234 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14820 -407.96335 -407.96335 693.81792 1508.6347 -210.41767 783.23677 -407.96335 0 14900 -407.96695 -407.96695 -4.6727927 -7.9015252 -5.3673363 -0.74951653 -407.96695 0 15000 -407.96696 -407.96696 -2.2316154 6.654423 -16.219901 2.8706315 -407.96696 0 15100 -407.96696 -407.96696 -0.47288726 -1.6319422 -0.039796184 0.25307662 -407.96696 0 15200 -407.96696 -407.96696 -0.097740015 -0.10749829 -0.072791099 -0.11293066 -407.96696 0 15300 -407.96696 -407.96696 0.0012214187 0.032501676 -0.006101339 -0.022736081 -407.96696 0 15400 -407.96696 -407.96696 1.5756347e-05 -5.9579298e-05 -2.5327513e-05 0.00013217585 -407.96696 0 15500 -407.96696 -407.96696 -3.7021202e-08 -1.1772701e-06 -2.4837323e-06 3.5499388e-06 -407.96696 0 15600 -407.96696 -407.96696 -5.6750947e-09 3.0100678e-08 2.2319483e-08 -6.9445445e-08 -407.96696 0 15624 -407.96696 -407.96696 3.183634e-08 5.5529084e-08 7.986204e-09 3.1993731e-08 -407.96696 0 Loop time of 0.469525 on 1 procs for 804 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.963346985 -407.966958994 -407.966958994 Force two-norm initial, final = 1.48973 6.87634e-11 Force max component initial, final = 1.29303 4.75736e-11 Final line search alpha, max atom move = 1 4.75736e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37138 | 0.37138 | 0.37138 | 0.0 | 79.10 Neigh | 0.01323 | 0.01323 | 0.01323 | 0.0 | 2.82 Comm | 0.019831 | 0.019831 | 0.019831 | 0.0 | 4.22 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.04 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.19 Other | | 0.06403 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 15624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15624 -407.87279 -407.87279 985.53524 1933.2282 -134.17217 1157.5497 -407.87279 0 15700 -407.87983 -407.87983 24.279552 47.074069 39.824497 -14.05991 -407.87983 0 15800 -407.8799 -407.8799 -0.23899525 -0.33944754 -1.2363827 0.85884447 -407.8799 0 15900 -407.87991 -407.87991 -0.42213379 -0.28458023 -0.46659765 -0.5152235 -407.87991 0 16000 -407.87991 -407.87991 -0.0067326148 -0.014439748 0.01796183 -0.023719927 -407.87991 0 16100 -407.87991 -407.87991 -1.38287e-05 0.00026265355 0.00015904097 -0.00046318062 -407.87991 0 16200 -407.87991 -407.87991 -9.8743875e-06 -9.4103627e-06 -5.1018943e-06 -1.5110906e-05 -407.87991 0 16287 -407.87991 -407.87991 1.6530186e-07 3.1104103e-07 8.977047e-08 9.5094071e-08 -407.87991 0 Loop time of 0.391702 on 1 procs for 663 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.87279112 -407.879907521 -407.879907521 Force two-norm initial, final = 1.96841 2.96112e-10 Force max component initial, final = 1.65757 2.66584e-10 Final line search alpha, max atom move = 1 2.66584e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29493 | 0.29493 | 0.29493 | 0.0 | 75.29 Neigh | 0.029438 | 0.029438 | 0.029438 | 0.0 | 7.52 Comm | 0.016854 | 0.016854 | 0.016854 | 0.0 | 4.30 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.16 Other | | 0.04973 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 93 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16287 -407.76125 -407.76125 972.53773 1765.4606 -121.45595 1273.6086 -407.76125 0 16300 -407.76907 -407.76907 -175.85401 -117.48879 -300.4895 -109.58372 -407.76907 0 16400 -407.76966 -407.76966 21.999561 12.205381 36.219969 17.573334 -407.76966 0 16500 -407.76969 -407.76969 -8.4899666 -19.549182 4.0448361 -9.9655538 -407.76969 0 16600 -407.76969 -407.76969 0.92215196 1.3815714 0.74405753 0.64082696 -407.76969 0 16700 -407.76969 -407.76969 -0.19306596 0.24452058 -0.4553573 -0.36836115 -407.76969 0 16800 -407.76969 -407.76969 -0.0017360395 -0.0010907937 0.00022852776 -0.0043458527 -407.76969 0 16900 -407.76969 -407.76969 -7.710559e-07 -7.757204e-08 3.0439941e-06 -5.2795897e-06 -407.76969 0 16968 -407.76969 -407.76969 7.6680133e-08 7.2379237e-08 7.6566563e-08 8.1094598e-08 -407.76969 0 Loop time of 0.409557 on 1 procs for 681 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.761247262 -407.769688993 -407.769688993 Force two-norm initial, final = 1.90984 1.35356e-10 Force max component initial, final = 1.51457 6.96002e-11 Final line search alpha, max atom move = 1 6.96002e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30625 | 0.30625 | 0.30625 | 0.0 | 74.78 Neigh | 0.03519 | 0.03519 | 0.03519 | 0.0 | 8.59 Comm | 0.017346 | 0.017346 | 0.017346 | 0.0 | 4.24 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.17 Other | | 0.04992 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16968 -407.63772 -407.63772 279.55959 264.61244 -208.37768 782.44401 -407.63772 0 17000 -407.64206 -407.64206 24.096759 22.50825 21.731248 28.050777 -407.64206 0 17100 -407.64226 -407.64226 -0.019088984 3.020985 -4.7510696 1.6728177 -407.64226 0 17200 -407.64229 -407.64229 1.8760927 3.3075991 3.4573832 -1.1367041 -407.64229 0 17300 -407.64229 -407.64229 -1.510162 -1.3171795 -1.1350926 -2.0782138 -407.64229 0 17400 -407.64229 -407.64229 -0.0025900051 0.14987169 -0.18387582 0.026234113 -407.64229 0 17486 -407.64229 -407.64229 -0.0043015826 -0.011664795 0.0027055323 -0.0039454848 -407.64229 0 Loop time of 0.341601 on 1 procs for 518 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.63771514 -407.642286269 -407.642286269 Force two-norm initial, final = 0.784954 1.24733e-05 Force max component initial, final = 0.671661 1.00139e-05 Final line search alpha, max atom move = 1 1.00139e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25495 | 0.25495 | 0.25495 | 0.0 | 74.63 Neigh | 0.029201 | 0.029201 | 0.029201 | 0.0 | 8.55 Comm | 0.014591 | 0.014591 | 0.014591 | 0.0 | 4.27 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.17 Other | | 0.04218 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17486 -407.50227 -407.50227 -639.31747 -1652.1263 -336.84841 71.022249 -407.50227 0 17500 -407.50333 -407.50333 -18.534897 36.4099 -58.651802 -33.362789 -407.50333 0 17600 -407.50345 -407.50345 -6.1207496 -5.4925077 -9.0381034 -3.8316376 -407.50345 0 17700 -407.50346 -407.50346 -0.51707433 0.0032587612 -0.73119756 -0.82328419 -407.50346 0 17800 -407.50346 -407.50346 0.78804443 0.74289219 0.64649284 0.97474825 -407.50346 0 17900 -407.50346 -407.50346 -0.026179751 -0.037193833 -0.056157256 0.014811835 -407.50346 0 18000 -407.50346 -407.50346 -0.00037239345 -0.00084297554 -0.00035322224 7.9017436e-05 -407.50346 0 18100 -407.50346 -407.50346 -8.7113526e-05 -3.6600962e-05 -9.7951302e-05 -0.00012678831 -407.50346 0 18140 -407.50346 -407.50346 -4.4928115e-06 -2.4588366e-05 9.2300514e-06 1.8798802e-06 -407.50346 0 Loop time of 0.357903 on 1 procs for 654 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.502270589 -407.503464088 -407.503464088 Force two-norm initial, final = 1.4523 2.47876e-08 Force max component initial, final = 1.41848 2.11205e-08 Final line search alpha, max atom move = 1 2.11205e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28002 | 0.28002 | 0.28002 | 0.0 | 78.24 Neigh | 0.015883 | 0.015883 | 0.015883 | 0.0 | 4.44 Comm | 0.015091 | 0.015091 | 0.015091 | 0.0 | 4.22 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.05 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.17 Other | | 0.04613 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18140 -407.36024 -407.36024 -906.48977 -2264.895 -373.18384 -81.390449 -407.36024 0 18200 -407.36154 -407.36154 -1.051823 -0.46633577 -5.2030038 2.5138706 -407.36154 0 18300 -407.36154 -407.36154 -0.11952126 1.8648917 -0.21651914 -2.0069364 -407.36154 0 18400 -407.36154 -407.36154 0.017447527 -0.29792448 0.17973048 0.17053658 -407.36154 0 18500 -407.36154 -407.36154 -0.30655235 -0.34841435 -0.25962973 -0.31161296 -407.36154 0 18600 -407.36154 -407.36154 0.0036540141 0.0088032385 0.0030185835 -0.00085977967 -407.36154 0 18655 -407.36154 -407.36154 0.0053276202 0.0060583505 0.0050035898 0.0049209202 -407.36154 0 Loop time of 0.318748 on 1 procs for 515 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.360236551 -407.361543451 -407.361543451 Force two-norm initial, final = 1.97183 9.33916e-06 Force max component initial, final = 1.94372 5.20229e-06 Final line search alpha, max atom move = 1 5.20229e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25706 | 0.25706 | 0.25706 | 0.0 | 80.65 Neigh | 0.013961 | 0.013961 | 0.013961 | 0.0 | 4.38 Comm | 0.011678 | 0.011678 | 0.011678 | 0.0 | 3.66 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.16 Other | | 0.03546 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18655 -407.22239 -407.22239 -603.30995 -1755.949 -305.8904 251.90954 -407.22239 0 18700 -407.22362 -407.22362 12.107502 12.402925 23.329503 0.59007645 -407.22362 0 18800 -407.22363 -407.22363 -2.5337464 -1.9213393 -2.6416903 -3.0382095 -407.22363 0 18900 -407.22364 -407.22364 0.25317795 0.37318632 0.11040927 0.27593825 -407.22364 0 19000 -407.22364 -407.22364 -0.045604294 -0.061302683 -0.0018794406 -0.07363076 -407.22364 0 19100 -407.22364 -407.22364 -0.0012706833 -0.0044849893 -0.0038883902 0.0045613296 -407.22364 0 19200 -407.22364 -407.22364 -0.00045871098 -0.0004680391 -0.00034097024 -0.00056712361 -407.22364 0 19300 -407.22364 -407.22364 -1.3370852e-05 -1.5625957e-05 -1.0536378e-05 -1.395022e-05 -407.22364 0 19400 -407.22364 -407.22364 -5.1019528e-09 -4.5218279e-08 5.2246113e-08 -2.2333693e-08 -407.22364 0 19408 -407.22364 -407.22364 1.5114473e-07 2.4118434e-07 2.6521351e-07 -5.2963647e-08 -407.22364 0 Loop time of 0.845499 on 1 procs for 753 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 = -407.222394465 -407.22363772 -407.22363772 Force two-norm initial, final = 1.54711 4.93532e-10 Force max component initial, final = 1.50598 2.27319e-10 Final line search alpha, max atom move = 1 2.27319e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61123 | 0.61123 | 0.61123 | 0.0 | 72.29 Neigh | 0.023202 | 0.023202 | 0.023202 | 0.0 | 2.74 Comm | 0.061843 | 0.061843 | 0.061843 | 0.0 | 7.31 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.10 Other | | 0.1482 | | | 17.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9343 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9343 Ave neighs/atom = 80.5431 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19408 -407.09401 -407.09401 -283.81025 -1200.3511 -223.18866 572.109 -407.09401 0 19500 -407.096 -407.096 -21.802474 -34.410813 -2.5703235 -28.426286 -407.096 0 19600 -407.09601 -407.09601 -1.0846696 -0.9240877 -3.3487288 1.0188077 -407.09601 0 19700 -407.09601 -407.09601 -0.72814346 -2.3550046 2.6637413 -2.493167 -407.09601 0 19800 -407.09601 -407.09601 -0.13686725 -0.29597249 -0.12278818 0.0081589028 -407.09601 0 19900 -407.09601 -407.09601 -0.001558106 0.023166482 -0.0069468834 -0.020893917 -407.09601 0 20000 -407.09601 -407.09601 -0.0003557969 0.00057058778 -0.0076450414 0.006007063 -407.09601 0 20100 -407.09601 -407.09601 0.025192091 0.014665807 0.031062184 0.029848283 -407.09601 0 20200 -407.09601 -407.09601 2.413881e-06 5.0281189e-06 1.2677228e-05 -1.0463704e-05 -407.09601 0 20251 -407.09601 -407.09601 -5.0955215e-05 -2.6805471e-05 -6.1683159e-05 -6.4377014e-05 -407.09601 0 Loop time of 0.859428 on 1 procs for 843 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.094009331 -407.096013464 -407.096013464 Force two-norm initial, final = 1.16834 7.99028e-08 Force max component initial, final = 1.02907 5.51632e-08 Final line search alpha, max atom move = 1 5.51632e-08 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68832 | 0.68832 | 0.68832 | 0.0 | 80.09 Neigh | 0.031273 | 0.031273 | 0.031273 | 0.0 | 3.64 Comm | 0.03097 | 0.03097 | 0.03097 | 0.0 | 3.60 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.09 Other | | 0.1079 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20251 -406.98314 -406.98314 -33.509297 -755.4022 -134.24811 789.12242 -406.98314 0 20300 -406.98595 -406.98595 54.325133 73.122428 71.316428 18.536545 -406.98595 0 20400 -406.98609 -406.98609 4.6860387 7.9611612 3.6828831 2.4140718 -406.98609 0 20500 -406.9861 -406.9861 1.0143671 1.2337204 1.0660062 0.74337459 -406.9861 0 20600 -406.9861 -406.9861 0.21650877 0.24705192 0.1410238 0.2614506 -406.9861 0 20700 -406.9861 -406.9861 0.00055759045 -0.0022025943 0.0039663604 -9.0994706e-05 -406.9861 0 20800 -406.9861 -406.9861 -6.790828e-06 1.4829743e-06 -6.5523895e-06 -1.5303069e-05 -406.9861 0 20900 -406.9861 -406.9861 3.2019934e-07 7.1670266e-07 4.3176319e-07 -1.8786784e-07 -406.9861 0 20958 -406.9861 -406.9861 -2.4049308e-09 -2.7434469e-09 -4.4539974e-09 -1.7348091e-11 -406.9861 0 Loop time of 0.36623 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.983139481 -406.986095373 -406.986095373 Force two-norm initial, final = 0.968237 5.90949e-12 Force max component initial, final = 0.676431 3.81786e-12 Final line search alpha, max atom move = 1 3.81786e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28877 | 0.28877 | 0.28877 | 0.0 | 78.85 Neigh | 0.015335 | 0.015335 | 0.015335 | 0.0 | 4.19 Comm | 0.015209 | 0.015209 | 0.015209 | 0.0 | 4.15 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.18 Other | | 0.04612 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20958 -406.89533 -406.89533 114.22234 -465.08741 -61.579336 869.33375 -406.89533 0 21000 -406.89843 -406.89843 51.459697 119.33199 16.592104 18.454997 -406.89843 0 21100 -406.8986 -406.8986 13.171344 9.3967865 17.767649 12.349597 -406.8986 0 21200 -406.8986 -406.8986 -0.94278236 -0.71003605 -0.090672807 -2.0276382 -406.8986 0 21300 -406.8986 -406.8986 -0.027246656 0.092926096 -0.019645459 -0.1550206 -406.8986 0 21394 -406.8986 -406.8986 -0.0099608587 -0.003651202 -0.0074241333 -0.018807241 -406.8986 0 Loop time of 0.339106 on 1 procs for 436 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.895333848 -406.898601666 -406.898601666 Force two-norm initial, final = 0.877749 1.98412e-05 Force max component initial, final = 0.745243 1.61197e-05 Final line search alpha, max atom move = 1 1.61197e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28025 | 0.28025 | 0.28025 | 0.0 | 82.64 Neigh | 0.019684 | 0.019684 | 0.019684 | 0.0 | 5.80 Comm | 0.010341 | 0.010341 | 0.010341 | 0.0 | 3.05 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.11 Other | | 0.02838 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9343 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9343 Ave neighs/atom = 80.5431 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21394 -406.83056 -406.83056 180.98549 -250.51732 -16.251777 809.72558 -406.83056 0 21400 -406.83253 -406.83253 -284.17993 -372.93782 -473.63198 -5.9699987 -406.83253 0 21500 -406.83328 -406.83328 4.4410476 28.629417 -2.7994566 -12.506818 -406.83328 0 21600 -406.83328 -406.83328 -0.17264331 -0.020337536 -0.033244265 -0.46434814 -406.83328 0 21700 -406.83328 -406.83328 -0.13430883 -0.56160734 -0.014243017 0.17292388 -406.83328 0 21800 -406.83328 -406.83328 -0.00046013601 0.0046742539 -0.0057046758 -0.00034998619 -406.83328 0 21900 -406.83328 -406.83328 -1.9406935e-06 -0.00011471726 0.00014566864 -3.6773461e-05 -406.83328 0 21908 -406.83328 -406.83328 -0.00010192313 -0.00038818445 0.00035639431 -0.00027397923 -406.83328 0 Loop time of 0.321346 on 1 procs for 514 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.830561891 -406.833281573 -406.833281573 Force two-norm initial, final = 0.757756 5.1277e-07 Force max component initial, final = 0.694272 3.32953e-07 Final line search alpha, max atom move = 1 3.32953e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2545 | 0.2545 | 0.2545 | 0.0 | 79.20 Neigh | 0.019318 | 0.019318 | 0.019318 | 0.0 | 6.01 Comm | 0.011959 | 0.011959 | 0.011959 | 0.0 | 3.72 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.04 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.15 Other | | 0.03496 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9343 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9343 Ave neighs/atom = 80.5431 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21908 -406.78487 -406.78487 192.99295 -104.89724 7.2607978 676.6153 -406.78487 0 22000 -406.78672 -406.78672 -7.0234734 9.15859 -47.775825 17.546815 -406.78672 0 22100 -406.78673 -406.78673 1.5867118 2.0087045 1.2358624 1.5155686 -406.78673 0 22200 -406.78673 -406.78673 0.010111608 -0.13003843 0.018529466 0.14184378 -406.78673 0 22300 -406.78673 -406.78673 -0.056922796 -0.078291846 -0.016396792 -0.076079748 -406.78673 0 22400 -406.78673 -406.78673 6.7853194e-06 2.7174256e-06 4.8003828e-05 -3.0365295e-05 -406.78673 0 22500 -406.78673 -406.78673 1.5181999e-05 1.7362689e-05 1.1179488e-05 1.7003819e-05 -406.78673 0 22600 -406.78673 -406.78673 -2.505571e-08 -9.0002888e-08 6.8651376e-08 -5.3815617e-08 -406.78673 0 22700 -406.78673 -406.78673 1.4929501e-10 -6.3343017e-09 -9.0159048e-10 7.6837772e-09 -406.78673 0 22703 -406.78673 -406.78673 1.9448204e-08 1.1026371e-08 4.9201284e-09 4.2398113e-08 -406.78673 0 Loop time of 0.425062 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.784868848 -406.786727048 -406.786727048 Force two-norm initial, final = 0.613728 3.81787e-11 Force max component initial, final = 0.580263 3.63591e-11 Final line search alpha, max atom move = 1 3.63591e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33407 | 0.33407 | 0.33407 | 0.0 | 78.59 Neigh | 0.019418 | 0.019418 | 0.019418 | 0.0 | 4.57 Comm | 0.017542 | 0.017542 | 0.017542 | 0.0 | 4.13 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.04 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.17 Other | | 0.05316 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22703 -406.75498 -406.75498 158.03606 -32.626266 14.752509 491.98193 -406.75498 0 22800 -406.75599 -406.75599 2.5292511 1.1376929 2.9872111 3.4628494 -406.75599 0 22900 -406.756 -406.756 0.39038657 3.8086657 -0.53051447 -2.1069916 -406.756 0 23000 -406.756 -406.756 -0.24790508 -0.7284016 0.39588723 -0.41120087 -406.756 0 23100 -406.756 -406.756 -0.00318125 -0.0047870093 -0.0085388018 0.003782061 -406.756 0 23200 -406.756 -406.756 -0.00015273018 -0.0005986725 7.2915866e-05 6.7566094e-05 -406.756 0 23300 -406.756 -406.756 -8.4423214e-06 -9.3412177e-06 -4.8437905e-07 -1.5501367e-05 -406.756 0 23400 -406.756 -406.756 -5.244416e-07 -6.7797168e-07 -2.3839407e-07 -6.5695906e-07 -406.756 0 23432 -406.756 -406.756 -5.2339733e-09 -5.9759182e-08 2.3257604e-08 2.0799658e-08 -406.756 0 Loop time of 0.381193 on 1 procs for 729 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.754977732 -406.7559986 -406.7559986 Force two-norm initial, final = 0.44328 6.55482e-11 Force max component initial, final = 0.422005 5.12686e-11 Final line search alpha, max atom move = 1 5.12686e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29482 | 0.29482 | 0.29482 | 0.0 | 77.34 Neigh | 0.023076 | 0.023076 | 0.023076 | 0.0 | 6.05 Comm | 0.01612 | 0.01612 | 0.01612 | 0.0 | 4.23 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.04 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.17 Other | | 0.04637 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9343 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9343 Ave neighs/atom = 80.5431 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23432 -406.73937 -406.73937 86.616462 -14.309353 8.7993155 265.35942 -406.73937 0 23500 -406.73971 -406.73971 14.827569 1.0148816 15.240327 28.227498 -406.73971 0 23600 -406.73972 -406.73972 -5.1681375 -6.5576352 -4.5644954 -4.3822819 -406.73972 0 23700 -406.73972 -406.73972 0.31456278 -0.011892693 0.07893791 0.87664311 -406.73972 0 23800 -406.73972 -406.73972 -0.0075642245 -0.27493551 -0.059970654 0.31221349 -406.73972 0 23900 -406.73972 -406.73972 0.00044586921 -0.021481786 0.0044000197 0.018419373 -406.73972 0 23913 -406.73972 -406.73972 -0.00077675547 -0.0013138995 -0.0010586411 4.2274167e-05 -406.73972 0 Loop time of 0.277552 on 1 procs for 481 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.739371499 -406.739716116 -406.739716116 Force two-norm initial, final = 0.240572 3.22565e-06 Force max component initial, final = 0.227652 1.1273e-06 Final line search alpha, max atom move = 1 1.1273e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22876 | 0.22876 | 0.22876 | 0.0 | 82.42 Neigh | 0.0073354 | 0.0073354 | 0.0073354 | 0.0 | 2.64 Comm | 0.009974 | 0.009974 | 0.009974 | 0.0 | 3.59 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.14 Other | | 0.03101 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9342 ave 9342 max 9342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9342 Ave neighs/atom = 80.5345 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 : 23913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23913 -406.73743 -406.73743 11.843706 -2.0532521 1.1966433 36.387726 -406.73743 0 24000 -406.7375 -406.7375 -0.31185799 -0.071053343 0.13216547 -0.99668609 -406.7375 0 24100 -406.7375 -406.7375 0.25858023 0.38948015 0.35185668 0.034403867 -406.7375 0 24200 -406.7375 -406.7375 -0.133142 -0.75798546 0.21143796 0.1471215 -406.7375 0 24300 -406.7375 -406.7375 -8.2798442e-06 0.00018632694 -0.00021831674 7.150267e-06 -406.7375 0 24400 -406.7375 -406.7375 8.6289306e-10 9.9042212e-10 7.2326113e-09 -5.6343542e-09 -406.7375 0 24500 -406.7375 -406.7375 8.7179061e-10 -9.8349926e-10 2.8124288e-09 7.8644235e-10 -406.7375 0 24562 -406.7375 -406.7375 5.9027977e-10 -1.0750816e-09 2.7580487e-09 8.7872224e-11 -406.7375 0 Loop time of 0.685442 on 1 procs for 649 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.737432439 -406.737501686 -406.737501686 Force two-norm initial, final = 0.0462433 3.7554e-12 Force max component initial, final = 0.0312197 2.36636e-12 Final line search alpha, max atom move = 1 2.36636e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56979 | 0.56979 | 0.56979 | 0.0 | 83.13 Neigh | 0.006742 | 0.006742 | 0.006742 | 0.0 | 0.98 Comm | 0.014226 | 0.014226 | 0.014226 | 0.0 | 2.08 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.09 Other | | 0.09393 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24562 -406.7491 -406.7491 -62.329865 9.2820953 -6.452066 -189.81962 -406.7491 0 24600 -406.74929 -406.74929 7.9886665 -4.2614273 15.073599 13.153827 -406.74929 0 24700 -406.74931 -406.74931 -2.503659 -3.8026399 -2.7305737 -0.97776337 -406.74931 0 24800 -406.74931 -406.74931 0.16826571 1.3909954 -1.3919547 0.50575641 -406.74931 0 24900 -406.74931 -406.74931 0.1811532 0.82766912 0.22784509 -0.5120546 -406.74931 0 25000 -406.74931 -406.74931 0.01510787 0.05977243 -0.0063707212 -0.0080780995 -406.74931 0 25100 -406.74931 -406.74931 0.0053950093 0.01432871 0.0011643188 0.00069199949 -406.74931 0 25200 -406.74931 -406.74931 0.00014827294 0.00017561467 -0.00073328063 0.0010024848 -406.74931 0 25300 -406.74931 -406.74931 -0.001463564 0.0066704411 -0.0097054734 -0.0013556598 -406.74931 0 25400 -406.74931 -406.74931 -4.5809674e-07 -2.6874099e-06 1.2307227e-06 8.239704e-08 -406.74931 0 25450 -406.74931 -406.74931 5.324487e-08 1.603079e-07 6.0824871e-08 -6.1398162e-08 -406.74931 0 Loop time of 0.553408 on 1 procs for 888 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.749097935 -406.749307345 -406.749307345 Force two-norm initial, final = 0.173401 1.62629e-10 Force max component initial, final = 0.162862 1.37532e-10 Final line search alpha, max atom move = 1 1.37532e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45461 | 0.45461 | 0.45461 | 0.0 | 82.15 Neigh | 0.013543 | 0.013543 | 0.013543 | 0.0 | 2.45 Comm | 0.020128 | 0.020128 | 0.020128 | 0.0 | 3.64 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.16 Other | | 0.06404 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25450 -406.77463 -406.77463 -134.695 21.076185 -13.539488 -411.62171 -406.77463 0 25500 -406.77535 -406.77535 -7.6638182 -13.000067 -9.8728907 -0.11849683 -406.77535 0 25600 -406.77539 -406.77539 -1.6056151 -0.49244382 -1.7882854 -2.5361159 -406.77539 0 25700 -406.77539 -406.77539 -1.4085621 -1.043921 -1.8517825 -1.3299829 -406.77539 0 25800 -406.77539 -406.77539 0.011929063 -0.22531361 0.53314566 -0.27204486 -406.77539 0 25900 -406.77539 -406.77539 0.4828085 0.25919992 0.62273773 0.56648783 -406.77539 0 26000 -406.77539 -406.77539 0.03738845 0.010720039 0.066528559 0.034916751 -406.77539 0 26100 -406.77539 -406.77539 0.10108373 0.091780854 0.11876115 0.092709179 -406.77539 0 26200 -406.77539 -406.77539 -0.0014622194 -0.00049864064 0.037030893 -0.04091891 -406.77539 0 26300 -406.77539 -406.77539 0.0012860994 0.0026377622 -0.0025464424 0.0037669784 -406.77539 0 26400 -406.77539 -406.77539 -2.9583827e-05 -2.701002e-05 -1.1923355e-05 -4.9818106e-05 -406.77539 0 26500 -406.77539 -406.77539 1.139322e-06 1.671889e-06 1.0437836e-06 7.0229335e-07 -406.77539 0 26600 -406.77539 -406.77539 -1.4070694e-08 -7.9750696e-09 -1.9178561e-08 -1.5058451e-08 -406.77539 0 26630 -406.77539 -406.77539 1.8849409e-10 -1.7437804e-09 -1.4250322e-09 3.7342949e-09 -406.77539 0 Loop time of 0.779903 on 1 procs for 1180 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.774632714 -406.775390428 -406.775390428 Force two-norm initial, final = 0.370829 5.53125e-12 Force max component initial, final = 0.353142 3.20378e-12 Final line search alpha, max atom move = 1 3.20378e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61947 | 0.61947 | 0.61947 | 0.0 | 79.43 Neigh | 0.042697 | 0.042697 | 0.042697 | 0.0 | 5.47 Comm | 0.027344 | 0.027344 | 0.027344 | 0.0 | 3.51 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.03 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.16 Other | | 0.08896 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26630 -406.81518 -406.81518 -173.17009 79.856433 -8.365273 -591.00143 -406.81518 0 26700 -406.81663 -406.81663 3.8684867 1.3338145 5.2973111 4.9743346 -406.81663 0 26800 -406.81669 -406.81669 1.173017 1.2085343 0.76990283 1.5406139 -406.81669 0 26900 -406.81669 -406.81669 -0.65409915 -0.8104719 -0.66961516 -0.48221039 -406.81669 0 27000 -406.81669 -406.81669 0.57498672 0.9304906 0.3965516 0.39791796 -406.81669 0 27100 -406.81669 -406.81669 0.51660057 0.53749716 0.7659418 0.24636273 -406.81669 0 27200 -406.81669 -406.81669 0.10403733 -0.029761705 0.30289721 0.03897649 -406.81669 0 27300 -406.81669 -406.81669 0.27247761 0.4794635 0.20939851 0.12857084 -406.81669 0 27400 -406.81669 -406.81669 0.015337685 0.059998136 -0.091453181 0.077468102 -406.81669 0 27500 -406.81669 -406.81669 0.00089599289 0.00097978598 0.00084022053 0.00086797216 -406.81669 0 27600 -406.81669 -406.81669 5.3430031e-06 2.7469898e-05 1.0022845e-05 -2.1463734e-05 -406.81669 0 27700 -406.81669 -406.81669 -2.4680136e-07 -5.4069811e-07 -1.647764e-08 -1.8322832e-07 -406.81669 0 27753 -406.81669 -406.81669 1.5957373e-08 9.4879545e-09 1.7489155e-08 2.0895009e-08 -406.81669 0 Loop time of 0.84183 on 1 procs for 1123 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.815181807 -406.816692566 -406.816692566 Force two-norm initial, final = 0.534537 2.91959e-11 Force max component initial, final = 0.506969 1.79245e-11 Final line search alpha, max atom move = 1 1.79245e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6341 | 0.6341 | 0.6341 | 0.0 | 75.32 Neigh | 0.025525 | 0.025525 | 0.025525 | 0.0 | 3.03 Comm | 0.038739 | 0.038739 | 0.038739 | 0.0 | 4.60 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.14 Other | | 0.1421 | | | 16.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27753 -406.87339 -406.87339 -162.4726 212.64394 13.563019 -713.62475 -406.87339 0 27800 -406.87554 -406.87554 -12.440077 33.029943 -55.426547 -14.923625 -406.87554 0 27900 -406.87567 -406.87567 -1.1399348 0.93655917 -3.2473862 -1.1089773 -406.87567 0 28000 -406.87567 -406.87567 -0.24786448 -0.20515708 -0.4440846 -0.094351759 -406.87567 0 28100 -406.87567 -406.87567 -0.06959819 0.014412269 -0.027560364 -0.19564647 -406.87567 0 28200 -406.87567 -406.87567 -0.0011970142 -0.015979942 -0.00027222507 0.012661124 -406.87567 0 28300 -406.87567 -406.87567 -3.4255948e-05 -4.2825941e-05 -1.9008166e-05 -4.0933738e-05 -406.87567 0 28396 -406.87567 -406.87567 -7.033198e-06 2.5247552e-06 8.0733774e-06 -3.1697727e-05 -406.87567 0 Loop time of 0.397137 on 1 procs for 643 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.873386641 -406.875673099 -406.875673099 Force two-norm initial, final = 0.665473 2.82645e-08 Force max component initial, final = 0.612042 2.71877e-08 Final line search alpha, max atom move = 1 2.71877e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30289 | 0.30289 | 0.30289 | 0.0 | 76.27 Neigh | 0.024516 | 0.024516 | 0.024516 | 0.0 | 6.17 Comm | 0.017065 | 0.017065 | 0.017065 | 0.0 | 4.30 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.18 Other | | 0.05184 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28396 -406.95295 -406.95295 -119.01704 398.55694 45.497117 -801.10518 -406.95295 0 28400 -406.95372 -406.95372 688.86233 328.52576 980.73009 757.33113 -406.95372 0 28500 -406.95595 -406.95595 -11.045348 -12.525462 -14.766658 -5.8439234 -406.95595 0 28600 -406.95595 -406.95595 -0.088861259 0.16064481 0.12908566 -0.55631425 -406.95595 0 28700 -406.95595 -406.95595 0.58927711 1.6675065 0.21918708 -0.11886223 -406.95595 0 28800 -406.95595 -406.95595 0.038373286 0.069369612 -0.025323922 0.071074167 -406.95595 0 28900 -406.95595 -406.95595 0.0012490349 0.0015484783 0.0015553902 0.0006432361 -406.95595 0 29000 -406.95595 -406.95595 2.539363e-05 0.00010405298 9.819677e-05 -0.00012606886 -406.95595 0 29007 -406.95595 -406.95595 -0.00016076707 -0.00019176043 -0.00018874301 -0.00010179778 -406.95595 0 Loop time of 0.402043 on 1 procs for 611 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.952946983 -406.955953447 -406.955953447 Force two-norm initial, final = 0.796618 2.47871e-07 Force max component initial, final = 0.686926 1.64362e-07 Final line search alpha, max atom move = 1 1.64362e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31574 | 0.31574 | 0.31574 | 0.0 | 78.53 Neigh | 0.0156 | 0.0156 | 0.0156 | 0.0 | 3.88 Comm | 0.014393 | 0.014393 | 0.014393 | 0.0 | 3.58 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.04 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.15 Other | | 0.05555 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29007 -407.05599 -407.05599 -16.972012 645.15001 103.6433 -799.70934 -407.05599 0 29100 -407.05906 -407.05906 -15.637033 -43.005864 27.422625 -31.327861 -407.05906 0 29200 -407.05909 -407.05909 0.085190774 0.083029859 0.15565272 0.016889744 -407.05909 0 29300 -407.05909 -407.05909 0.43242749 0.88857018 0.70540356 -0.29669126 -407.05909 0 29400 -407.05909 -407.05909 -0.00090272726 0.016817638 0.0066336988 -0.026159519 -407.05909 0 29500 -407.05909 -407.05909 0.0084989879 0.015210083 -0.0016654905 0.011952371 -407.05909 0 29600 -407.05909 -407.05909 9.7970052e-05 0.00014954859 -0.00035376231 0.00049812387 -407.05909 0 29700 -407.05909 -407.05909 -8.5081581e-05 -7.0393714e-05 -0.0001026572 -8.2193829e-05 -407.05909 0 29800 -407.05909 -407.05909 1.6360326e-07 1.2252524e-07 1.8045187e-07 1.8783267e-07 -407.05909 0 29816 -407.05909 -407.05909 1.6139662e-08 2.7858475e-08 -3.4556262e-09 2.4016136e-08 -407.05909 0 Loop time of 0.481786 on 1 procs for 809 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.055989506 -407.059090329 -407.059090329 Force two-norm initial, final = 0.910322 4.25517e-11 Force max component initial, final = 0.685592 2.38718e-11 Final line search alpha, max atom move = 1 2.38718e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37172 | 0.37172 | 0.37172 | 0.0 | 77.16 Neigh | 0.026154 | 0.026154 | 0.026154 | 0.0 | 5.43 Comm | 0.020547 | 0.020547 | 0.020547 | 0.0 | 4.26 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.04 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.18 Other | | 0.06232 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29816 -407.1799 -407.1799 188.30964 1037.651 188.55022 -661.27232 -407.1799 0 29900 -407.1822 -407.1822 26.747602 39.566964 14.021321 26.654522 -407.1822 0 30000 -407.18225 -407.18225 -3.6499317 -1.9358151 -4.0406815 -4.9732985 -407.18225 0 30100 -407.18225 -407.18225 0.11268234 0.018061097 0.23964177 0.080344157 -407.18225 0 30200 -407.18225 -407.18225 -0.011378296 -0.093311266 0.069782544 -0.010606166 -407.18225 0 30279 -407.18225 -407.18225 8.7534385e-05 0.0005947555 0.00097078599 -0.0013029383 -407.18225 0 Loop time of 0.26314 on 1 procs for 463 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.17989734 -407.182252191 -407.182252191 Force two-norm initial, final = 1.08182 1.4871e-06 Force max component initial, final = 0.889465 1.11737e-06 Final line search alpha, max atom move = 1 1.11737e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19303 | 0.19303 | 0.19303 | 0.0 | 73.35 Neigh | 0.025825 | 0.025825 | 0.025825 | 0.0 | 9.81 Comm | 0.011797 | 0.011797 | 0.011797 | 0.0 | 4.48 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.18 Other | | 0.03195 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30279 -407.31694 -407.31694 470.26205 1560.9665 276.17389 -426.35422 -407.31694 0 30300 -407.31836 -407.31836 -66.908232 47.617434 -139.65893 -108.6832 -407.31836 0 30400 -407.31847 -407.31847 -3.5480007 -18.850502 11.261362 -3.0548627 -407.31847 0 30500 -407.31848 -407.31848 1.2304634 -5.084345 9.1162913 -0.34055606 -407.31848 0 30600 -407.31848 -407.31848 0.028653632 0.53163581 -1.0829162 0.63724125 -407.31848 0 30700 -407.31848 -407.31848 0.26999718 0.40294617 0.28144436 0.12560099 -407.31848 0 30800 -407.31848 -407.31848 0.0010704362 0.0018592658 0.00030422997 0.0010478128 -407.31848 0 30900 -407.31848 -407.31848 3.513944e-06 8.5258534e-06 1.1456697e-06 8.7030901e-07 -407.31848 0 31000 -407.31848 -407.31848 -4.1010902e-07 -4.0760839e-07 -3.9343479e-07 -4.2928387e-07 -407.31848 0 31100 -407.31848 -407.31848 2.9267021e-08 3.3757794e-08 6.4198203e-08 -1.0154936e-08 -407.31848 0 31172 -407.31848 -407.31848 -3.9997132e-09 -2.337124e-09 -4.1762898e-10 -9.2443867e-09 -407.31848 0 Loop time of 0.600801 on 1 procs for 893 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.316941 -407.318484858 -407.318484858 Force two-norm initial, final = 1.4124 8.87339e-12 Force max component initial, final = 1.3381 7.9299e-12 Final line search alpha, max atom move = 1 7.9299e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41897 | 0.41897 | 0.41897 | 0.0 | 69.74 Neigh | 0.041696 | 0.041696 | 0.041696 | 0.0 | 6.94 Comm | 0.033556 | 0.033556 | 0.033556 | 0.0 | 5.59 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.15 Other | | 0.1055 | | | 17.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3177 ave 3177 max 3177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 76 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 : 31172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31172 -407.45923 -407.45923 791.86581 2139.6178 357.83763 -121.85795 -407.45923 0 31200 -407.46048 -407.46048 8.4134682 13.290973 16.680367 -4.7309354 -407.46048 0 31300 -407.4605 -407.4605 -2.5486125 1.9591842 -7.4671982 -2.1378236 -407.4605 0 31400 -407.46051 -407.46051 1.7045733 0.25859881 2.0951719 2.7599493 -407.46051 0 31500 -407.46051 -407.46051 -0.24211092 -1.1878676 0.31030138 0.15123349 -407.46051 0 31600 -407.46051 -407.46051 -0.062283633 -0.2140023 0.08544077 -0.058289371 -407.46051 0 31700 -407.46051 -407.46051 -0.0038729299 -0.004066605 -0.014150782 0.0065985977 -407.46051 0 31800 -407.46051 -407.46051 -0.00011949788 -0.00055204983 -0.00016348615 0.00035704235 -407.46051 0 31900 -407.46051 -407.46051 2.1996351e-05 -2.0111e-05 -2.6337652e-05 0.00011243771 -407.46051 0 32000 -407.46051 -407.46051 -3.264501e-08 4.5165034e-08 -1.9603486e-08 -1.2349658e-07 -407.46051 0 32100 -407.46051 -407.46051 -1.1499057e-09 1.2779593e-09 1.0706719e-08 -1.5434395e-08 -407.46051 0 32200 -407.46051 -407.46051 -1.9475337e-09 5.5224459e-10 4.5076682e-09 -1.0902514e-08 -407.46051 0 32203 -407.46051 -407.46051 -3.4180177e-10 -2.3366384e-09 4.1572015e-11 1.2696611e-09 -407.46051 0 Loop time of 0.82872 on 1 procs for 1031 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.45923265 -407.46050782 -407.46050782 Force two-norm initial, final = 1.86399 3.81184e-12 Force max component initial, final = 1.83465 2.00233e-12 Final line search alpha, max atom move = 1 2.00233e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70599 | 0.70599 | 0.70599 | 0.0 | 85.19 Neigh | 0.013422 | 0.013422 | 0.013422 | 0.0 | 1.62 Comm | 0.022772 | 0.022772 | 0.022772 | 0.0 | 2.75 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.12 Other | | 0.08534 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 32203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32203 -407.60167 -407.60167 768.1087 2013.7505 367.32293 -76.747305 -407.60167 0 32300 -407.60268 -407.60268 -1.0590301 -1.5362928 -0.76784006 -0.87295748 -407.60268 0 32400 -407.60268 -407.60268 0.95542754 1.4671463 0.78408019 0.61505608 -407.60268 0 32500 -407.60268 -407.60268 -0.058669799 -0.095674246 0.29919232 -0.37952747 -407.60268 0 32600 -407.60268 -407.60268 -0.79870304 0.022632793 -2.0228391 -0.39590277 -407.60268 0 32700 -407.60268 -407.60268 -0.24862243 -0.083866877 -0.53804483 -0.12395557 -407.60268 0 32800 -407.60268 -407.60268 -0.036075927 -0.012858172 -0.082895651 -0.012473958 -407.60268 0 32900 -407.60268 -407.60268 -0.013678318 0.00053236492 -0.031957561 -0.0096097588 -407.60268 0 33000 -407.60268 -407.60268 -7.874411e-07 -9.1630553e-06 1.2059686e-05 -5.2589542e-06 -407.60268 0 33100 -407.60268 -407.60268 -2.8180232e-08 -2.0971083e-08 1.3608868e-07 -1.9965829e-07 -407.60268 0 33200 -407.60268 -407.60268 -5.4333953e-09 -7.8577945e-09 -2.0378718e-09 -6.4045195e-09 -407.60268 0 33255 -407.60268 -407.60268 -1.0841051e-09 1.4004003e-09 -1.892141e-09 -2.7605747e-09 -407.60268 0 Loop time of 0.579371 on 1 procs for 1052 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.601672611 -407.602681099 -407.602681099 Force two-norm initial, final = 1.7577 3.42619e-12 Force max component initial, final = 1.72766 2.37046e-12 Final line search alpha, max atom move = 1 2.37046e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47177 | 0.47177 | 0.47177 | 0.0 | 81.43 Neigh | 0.004756 | 0.004756 | 0.004756 | 0.0 | 0.82 Comm | 0.023391 | 0.023391 | 0.023391 | 0.0 | 4.04 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.20 Other | | 0.07813 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9386 Ave neighs/atom = 80.9138 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 : 33255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33255 -407.73411 -407.73411 -20.665646 368.40733 234.45916 -664.86343 -407.73411 0 33300 -407.73794 -407.73794 -21.11442 -46.191872 -1.9403543 -15.211033 -407.73794 0 33400 -407.73814 -407.73814 11.790327 -5.219085 24.141045 16.44902 -407.73814 0 33500 -407.73818 -407.73818 15.916427 1.2724699 19.196844 27.279966 -407.73818 0 33600 -407.7382 -407.7382 3.1413699 0.84082574 6.186064 2.3972201 -407.7382 0 33700 -407.7382 -407.7382 -0.073429715 -0.013978717 -0.090166228 -0.1161442 -407.7382 0 33800 -407.7382 -407.7382 0.087823809 0.080807671 0.083791858 0.098871897 -407.7382 0 33900 -407.7382 -407.7382 -0.1010982 -0.12139711 -0.043005892 -0.1388916 -407.7382 0 34000 -407.7382 -407.7382 2.0383278e-05 -0.00042111495 -0.00017838474 0.00066064952 -407.7382 0 34100 -407.7382 -407.7382 4.2162464e-06 -1.6192052e-05 6.0884689e-06 2.2752322e-05 -407.7382 0 34200 -407.7382 -407.7382 2.0937632e-07 3.2171244e-07 3.9929487e-07 -9.2878339e-08 -407.7382 0 34300 -407.7382 -407.7382 2.5601556e-09 1.3303117e-08 4.7145705e-09 -1.0337221e-08 -407.7382 0 34342 -407.7382 -407.7382 -4.3579279e-09 -2.7789058e-09 -7.8299172e-09 -2.4649608e-09 -407.7382 0 Loop time of 0.741467 on 1 procs for 1087 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.734114633 -407.738200328 -407.738200328 Force two-norm initial, final = 0.724441 8.4425e-12 Force max component initial, final = 0.570714 6.72059e-12 Final line search alpha, max atom move = 1 6.72059e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58465 | 0.58465 | 0.58465 | 0.0 | 78.85 Neigh | 0.028876 | 0.028876 | 0.028876 | 0.0 | 3.89 Comm | 0.026731 | 0.026731 | 0.026731 | 0.0 | 3.61 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.03 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.15 Other | | 0.09984 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34342 -407.85267 -407.85267 -916.52652 -1518.4641 97.343608 -1328.459 -407.85267 0 34400 -407.86182 -407.86182 -30.768817 -47.993502 -25.498475 -18.814474 -407.86182 0 34500 -407.86215 -407.86215 -0.9004143 -1.093079 -1.6127949 0.0046309735 -407.86215 0 34600 -407.86216 -407.86216 1.3918451 -2.7855116 2.0454232 4.9156236 -407.86216 0 34700 -407.86216 -407.86216 -0.22040503 0.22125265 -0.35813211 -0.52433563 -407.86216 0 34800 -407.86216 -407.86216 0.026617014 0.032937478 0.011691961 0.035221603 -407.86216 0 34900 -407.86216 -407.86216 0.034416635 0.032511597 0.047683517 0.02305479 -407.86216 0 35000 -407.86216 -407.86216 -0.026844669 -0.017859133 -0.03962387 -0.023051004 -407.86216 0 35100 -407.86216 -407.86216 -2.1167057e-06 -0.0004487032 -0.00061274825 0.0010551013 -407.86216 0 35136 -407.86216 -407.86216 -6.6988606e-06 -0.00011300075 -0.00017474193 0.0002676461 -407.86216 0 Loop time of 0.465438 on 1 procs for 794 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.852665888 -407.862162826 -407.862162826 Force two-norm initial, final = 1.77289 3.25778e-07 Force max component initial, final = 1.30341 2.29695e-07 Final line search alpha, max atom move = 1 2.29695e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36478 | 0.36478 | 0.36478 | 0.0 | 78.37 Neigh | 0.026089 | 0.026089 | 0.026089 | 0.0 | 5.61 Comm | 0.018542 | 0.018542 | 0.018542 | 0.0 | 3.98 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.04 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.16 Other | | 0.05511 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35136 -407.95847 -407.95847 -1089.8444 -2011.0759 107.02466 -1365.482 -407.95847 0 35200 -407.96852 -407.96852 -25.181193 -22.833404 -110.58244 57.872263 -407.96852 0 35300 -407.96871 -407.96871 11.852925 15.481076 17.378205 2.6994944 -407.96871 0 35400 -407.96874 -407.96874 0.93584737 1.0796513 0.74025738 0.98763346 -407.96874 0 35500 -407.96874 -407.96874 -0.067367714 -0.13256221 -0.068197074 -0.0013438599 -407.96874 0 35600 -407.96874 -407.96874 0.00065300543 -0.009788318 0.0020283427 0.0097189915 -407.96874 0 35683 -407.96874 -407.96874 -0.00090865093 -0.006101363 -0.0011163899 0.0044918001 -407.96874 0 Loop time of 0.300524 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.958470345 -407.968741339 -407.968741339 Force two-norm initial, final = 2.12223 6.62129e-06 Force max component initial, final = 1.72516 5.23477e-06 Final line search alpha, max atom move = 1 5.23477e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22592 | 0.22592 | 0.22592 | 0.0 | 75.18 Neigh | 0.023152 | 0.023152 | 0.023152 | 0.0 | 7.70 Comm | 0.013174 | 0.013174 | 0.013174 | 0.0 | 4.38 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.18 Other | | 0.03763 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 82 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35683 -408.04074 -408.04074 -830.08785 -1658.2892 190.4964 -1022.4708 -408.04074 0 35700 -408.04621 -408.04621 71.362097 32.561073 347.01419 -165.48897 -408.04621 0 35800 -408.04688 -408.04688 -4.8220505 -6.7569279 -4.3858375 -3.323386 -408.04688 0 35900 -408.04691 -408.04691 2.0748014 2.2594516 2.9586546 1.0062979 -408.04691 0 36000 -408.04691 -408.04691 -0.30885283 -0.43671867 -0.077144639 -0.41269518 -408.04691 0 36100 -408.04691 -408.04691 0.14744519 0.29923491 0.021014856 0.1220858 -408.04691 0 36200 -408.04691 -408.04691 0.13412287 -0.016511329 0.24471664 0.17416329 -408.04691 0 36300 -408.04691 -408.04691 0.040146516 0.087819014 0.0015440262 0.031076509 -408.04691 0 36400 -408.04691 -408.04691 -0.00020113546 -0.00042494304 0.00029196573 -0.00047042905 -408.04691 0 36500 -408.04691 -408.04691 -1.1023669e-05 -1.1898231e-05 -1.1343842e-05 -9.828935e-06 -408.04691 0 36594 -408.04691 -408.04691 -4.323357e-09 -5.5925974e-09 -2.0191567e-09 -5.3583168e-09 -408.04691 0 Loop time of 0.462399 on 1 procs for 911 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.040744956 -408.046913827 -408.046913827 Force two-norm initial, final = 1.70376 8.5563e-12 Force max component initial, final = 1.4215 4.79519e-12 Final line search alpha, max atom move = 1 4.79519e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36053 | 0.36053 | 0.36053 | 0.0 | 77.97 Neigh | 0.022508 | 0.022508 | 0.022508 | 0.0 | 4.87 Comm | 0.019484 | 0.019484 | 0.019484 | 0.0 | 4.21 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.17 Other | | 0.05891 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36594 -408.08937 -408.08937 -519.97611 -1197.9727 269.67332 -631.62894 -408.08937 0 36600 -408.09113 -408.09113 -767.88999 -1097.7209 -968.57422 -237.37483 -408.09113 0 36700 -408.09212 -408.09212 -9.2174909 -10.110191 -24.368324 6.8260416 -408.09212 0 36800 -408.09213 -408.09213 2.976976 4.3225813 2.9088282 1.6995184 -408.09213 0 36900 -408.09213 -408.09213 -0.26718491 -0.30546987 -0.19546625 -0.3006186 -408.09213 0 37000 -408.09213 -408.09213 -0.071099462 -0.14415642 0.080836259 -0.14997822 -408.09213 0 37100 -408.09213 -408.09213 -0.018379924 -0.013235838 -0.02707499 -0.014828945 -408.09213 0 37200 -408.09213 -408.09213 0.00039730452 -1.0971566e-05 0.0012808757 -7.7990625e-05 -408.09213 0 37300 -408.09213 -408.09213 0.00030416252 0.00030196452 0.00028806026 0.00032246279 -408.09213 0 37306 -408.09213 -408.09213 3.5431425e-06 1.1955897e-05 -4.6039277e-06 3.2774584e-06 -408.09213 0 Loop time of 0.490805 on 1 procs for 712 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.089365439 -408.092130691 -408.092130691 Force two-norm initial, final = 1.19856 1.38443e-07 Force max component initial, final = 1.02635 3.53866e-08 Final line search alpha, max atom move = 1 3.53866e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38754 | 0.38754 | 0.38754 | 0.0 | 78.96 Neigh | 0.018109 | 0.018109 | 0.018109 | 0.0 | 3.69 Comm | 0.032594 | 0.032594 | 0.032594 | 0.0 | 6.64 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.14 Other | | 0.05172 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37306 -408.10569 -408.10569 -184.04405 -692.62143 349.99021 -209.50092 -408.10569 0 37400 -408.10646 -408.10646 -4.6047034 -10.877158 -8.5348342 5.5978824 -408.10646 0 37500 -408.10648 -408.10648 2.4228872 4.6472152 -3.3079765 5.929423 -408.10648 0 37600 -408.10648 -408.10648 -1.5089767 -0.4692309 -0.64543793 -3.4122613 -408.10648 0 37700 -408.10648 -408.10648 0.026738836 -0.17934247 0.18189233 0.077666653 -408.10648 0 37800 -408.10648 -408.10648 -0.001140763 -0.00081793936 -0.00032889905 -0.0022754506 -408.10648 0 37891 -408.10648 -408.10648 2.7574939e-07 -1.4359067e-05 8.9620172e-06 6.2242976e-06 -408.10648 0 Loop time of 0.404132 on 1 procs for 585 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.105694049 -408.106483982 -408.106483982 Force two-norm initial, final = 0.694806 1.62619e-08 Force max component initial, final = 0.593195 1.23019e-08 Final line search alpha, max atom move = 1 1.23019e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31548 | 0.31548 | 0.31548 | 0.0 | 78.06 Neigh | 0.015779 | 0.015779 | 0.015779 | 0.0 | 3.90 Comm | 0.013707 | 0.013707 | 0.013707 | 0.0 | 3.39 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.14 Other | | 0.05851 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 52 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 : 37891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37891 -408.10222 -408.10222 57.447512 26.087449 70.881859 75.37323 -408.10222 0 37900 -408.10224 -408.10224 3.0286607 1.5304969 -1.2300777 8.7855631 -408.10224 0 38000 -408.10225 -408.10225 -0.32501012 0.65590408 -1.7685543 0.13761987 -408.10225 0 38100 -408.10225 -408.10225 -0.14960191 -0.23826741 -0.046145773 -0.16439255 -408.10225 0 38200 -408.10225 -408.10225 0.046255387 0.01351808 0.083893048 0.041355034 -408.10225 0 38300 -408.10225 -408.10225 -0.00098568987 -0.0014427756 -0.00079349804 -0.00072079597 -408.10225 0 38307 -408.10225 -408.10225 0.0025905726 0.0030705445 0.0028293191 0.0018718542 -408.10225 0 Loop time of 0.219121 on 1 procs for 416 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.102215954 -408.10224727 -408.10224727 Force two-norm initial, final = 0.0939689 4.66488e-06 Force max component initial, final = 0.0645459 2.62959e-06 Final line search alpha, max atom move = 1 2.62959e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1761 | 0.1761 | 0.1761 | 0.0 | 80.37 Neigh | 0.0034828 | 0.0034828 | 0.0034828 | 0.0 | 1.59 Comm | 0.0089777 | 0.0089777 | 0.0089777 | 0.0 | 4.10 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.04 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.20 Other | | 0.03003 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 38307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38307 -408.08903 -408.08903 151.41853 -312.08891 554.55572 211.78877 -408.08903 0 38400 -408.08946 -408.08946 35.651166 23.851401 56.063446 27.038653 -408.08946 0 38500 -408.08946 -408.08946 -0.75458476 0.3730745 -1.5176135 -1.1192153 -408.08946 0 38600 -408.08946 -408.08946 -0.071427794 -0.21660939 -0.12647181 0.12879782 -408.08946 0 38700 -408.08946 -408.08946 -0.083973701 -0.091647435 -0.072749976 -0.087523693 -408.08946 0 38800 -408.08946 -408.08946 -5.8246133e-06 1.5311324e-05 1.0048882e-05 -4.2834045e-05 -408.08946 0 38861 -408.08946 -408.08946 1.4295943e-05 1.0548241e-05 9.6013308e-07 3.1379456e-05 -408.08946 0 Loop time of 0.291645 on 1 procs for 554 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.089030705 -408.089464405 -408.089464405 Force two-norm initial, final = 0.578173 2.84645e-08 Force max component initial, final = 0.474912 2.6874e-08 Final line search alpha, max atom move = 1 2.6874e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22797 | 0.22797 | 0.22797 | 0.0 | 78.17 Neigh | 0.011657 | 0.011657 | 0.011657 | 0.0 | 4.00 Comm | 0.012429 | 0.012429 | 0.012429 | 0.0 | 4.26 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.19 Other | | 0.03892 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38861 -408.05279 -408.05279 354.84193 -149.6436 737.92226 476.24712 -408.05279 0 38900 -408.0538 -408.0538 -48.970916 -66.837544 -29.894219 -50.180984 -408.0538 0 39000 -408.05385 -408.05385 5.3931847 9.9888909 4.9616514 1.2290117 -408.05385 0 39100 -408.05385 -408.05385 2.4271617 3.6839097 2.4325296 1.1650458 -408.05385 0 39200 -408.05385 -408.05385 -0.85125448 -0.81923794 -0.84330616 -0.89121935 -408.05385 0 39300 -408.05385 -408.05385 -0.015809438 -0.010150666 -0.021263405 -0.016014243 -408.05385 0 39400 -408.05385 -408.05385 -6.9638719e-05 -9.7278169e-05 -5.090569e-05 -6.0732299e-05 -408.05385 0 39500 -408.05385 -408.05385 4.2869327e-07 1.6911559e-06 2.6931389e-07 -6.7438993e-07 -408.05385 0 39560 -408.05385 -408.05385 -1.7689663e-08 -4.585671e-08 -1.3268237e-08 6.0559574e-09 -408.05385 0 Loop time of 0.45379 on 1 procs for 699 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.052786047 -408.053851837 -408.053851837 Force two-norm initial, final = 0.772544 6.44404e-11 Force max component initial, final = 0.632011 3.92957e-11 Final line search alpha, max atom move = 1 3.92957e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36016 | 0.36016 | 0.36016 | 0.0 | 79.37 Neigh | 0.016369 | 0.016369 | 0.016369 | 0.0 | 3.61 Comm | 0.016368 | 0.016368 | 0.016368 | 0.0 | 3.61 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.16 Other | | 0.06005 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39560 -407.99619 -407.99619 543.03044 -11.899743 932.27201 708.71906 -407.99619 0 39600 -407.99808 -407.99808 -2.9560354 9.6921346 -14.898133 -3.6621073 -407.99808 0 39700 -407.99819 -407.99819 14.864875 10.565644 19.757048 14.271932 -407.99819 0 39800 -407.99819 -407.99819 -0.41074539 -0.43164985 -0.14953181 -0.6510545 -407.99819 0 39900 -407.99819 -407.99819 -0.092978884 -0.1592811 -0.056339801 -0.06331575 -407.99819 0 39974 -407.99819 -407.99819 -0.17936269 -0.14139645 -0.20350656 -0.19318507 -407.99819 0 Loop time of 0.24432 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.996186053 -407.998190757 -407.998190757 Force two-norm initial, final = 1.01794 0.000285777 Force max component initial, final = 0.798651 0.000174322 Final line search alpha, max atom move = 1 0.000174322 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17793 | 0.17793 | 0.17793 | 0.0 | 72.83 Neigh | 0.02272 | 0.02272 | 0.02272 | 0.0 | 9.30 Comm | 0.011145 | 0.011145 | 0.011145 | 0.0 | 4.56 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.19 Other | | 0.03199 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39974 -407.92403 -407.92403 698.95381 124.50639 1094.3419 878.0131 -407.92403 0 40000 -407.92683 -407.92683 -97.441711 -80.102352 -203.8599 -8.3628742 -407.92683 0 40100 -407.92703 -407.92703 -18.140771 -23.465862 10.015751 -40.972202 -407.92703 0 40200 -407.92705 -407.92705 0.10233038 -2.18418 0.95841737 1.5327538 -407.92705 0 40300 -407.92705 -407.92705 -0.51253318 0.4637755 -1.3884786 -0.61289648 -407.92705 0 40400 -407.92705 -407.92705 0.024099133 0.072579579 0.020699265 -0.020981446 -407.92705 0 40500 -407.92705 -407.92705 0.0001950083 0.00022680133 0.00033852147 1.9702093e-05 -407.92705 0 40578 -407.92705 -407.92705 -1.6624822e-05 -1.5680475e-05 -2.1544604e-05 -1.2649388e-05 -407.92705 0 Loop time of 0.314285 on 1 procs for 604 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.924025672 -407.927045661 -407.927045661 Force two-norm initial, final = 1.22559 2.59759e-08 Force max component initial, final = 0.937815 1.84627e-08 Final line search alpha, max atom move = 1 1.84627e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23695 | 0.23695 | 0.23695 | 0.0 | 75.39 Neigh | 0.02147 | 0.02147 | 0.02147 | 0.0 | 6.83 Comm | 0.013913 | 0.013913 | 0.013913 | 0.0 | 4.43 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.04 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.19 Other | | 0.04122 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40578 -407.84405 -407.84405 746.03391 180.63723 1130.3226 927.14189 -407.84405 0 40600 -407.8472 -407.8472 -13.255697 -20.536612 38.556402 -57.786882 -407.8472 0 40700 -407.84756 -407.84756 1.247487 1.5137971 0.73371899 1.4949449 -407.84756 0 40800 -407.84757 -407.84757 0.21988029 -0.12126021 0.51533888 0.26556221 -407.84757 0 40900 -407.84757 -407.84757 0.0041994359 0.0094015618 0.0078670255 -0.0046702795 -407.84757 0 40941 -407.84757 -407.84757 3.636565e-05 3.0703491e-05 3.3937432e-05 4.4456027e-05 -407.84757 0 Loop time of 0.269996 on 1 procs for 363 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.844048225 -407.847565479 -407.847565479 Force two-norm initial, final = 1.28231 2.7779e-07 Force max component initial, final = 0.969086 6.36892e-08 Final line search alpha, max atom move = 1 6.36892e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20469 | 0.20469 | 0.20469 | 0.0 | 75.81 Neigh | 0.018181 | 0.018181 | 0.018181 | 0.0 | 6.73 Comm | 0.009001 | 0.009001 | 0.009001 | 0.0 | 3.33 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.13 Other | | 0.0377 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40941 -407.76744 -407.76744 640.91334 124.91118 975.46811 822.36073 -407.76744 0 41000 -407.77048 -407.77048 -7.0205944 -14.887281 58.914978 -65.089481 -407.77048 0 41100 -407.77055 -407.77055 -5.9641832 -9.883809 1.9399285 -9.9486691 -407.77055 0 41200 -407.77055 -407.77055 0.64635293 0.98716819 0.58675774 0.36513286 -407.77055 0 41300 -407.77055 -407.77055 0.0017777447 0.072307217 -0.043306798 -0.023667185 -407.77055 0 41400 -407.77055 -407.77055 0.0021021979 0.0045157323 0.0052751126 -0.0034842512 -407.77055 0 41500 -407.77055 -407.77055 0.00023507019 0.0003055512 0.00035250894 4.7150448e-05 -407.77055 0 41600 -407.77055 -407.77055 5.3378701e-06 5.1754406e-06 6.1575973e-06 4.6805725e-06 -407.77055 0 41700 -407.77055 -407.77055 3.8551327e-08 1.478988e-08 3.6565952e-08 6.4298151e-08 -407.77055 0 41713 -407.77055 -407.77055 -1.1507705e-08 -5.062753e-08 5.201735e-08 -3.5912936e-08 -407.77055 0 Loop time of 0.395954 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.767442095 -407.770549863 -407.770549863 Force two-norm initial, final = 1.11664 8.9652e-11 Force max component initial, final = 0.836752 4.46248e-11 Final line search alpha, max atom move = 1 4.46248e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30206 | 0.30206 | 0.30206 | 0.0 | 76.29 Neigh | 0.022389 | 0.022389 | 0.022389 | 0.0 | 5.65 Comm | 0.017592 | 0.017592 | 0.017592 | 0.0 | 4.44 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.04 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.18 Other | | 0.05303 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41713 -407.70858 -407.70858 433.47663 32.341567 665.87122 602.2171 -407.70858 0 41800 -407.71049 -407.71049 -43.391645 -60.010547 -19.666197 -50.49819 -407.71049 0 41900 -407.71052 -407.71052 0.48990561 2.690249 -2.0480264 0.82749424 -407.71052 0 42000 -407.71053 -407.71053 -1.2296306 -3.3993297 -1.1667701 0.87720792 -407.71053 0 42100 -407.71053 -407.71053 -0.021315669 -0.0088658866 -0.056709392 0.0016282721 -407.71053 0 42200 -407.71053 -407.71053 -0.001764136 7.1574382e-05 -0.00082919981 -0.0045347824 -407.71053 0 42300 -407.71053 -407.71053 -4.0904588e-06 2.2658372e-05 -3.4110762e-05 -8.1898663e-07 -407.71053 0 42314 -407.71053 -407.71053 -4.4329563e-05 -4.5766073e-05 -3.8533019e-05 -4.8689599e-05 -407.71053 0 Loop time of 0.452137 on 1 procs for 601 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.708579339 -407.710525307 -407.710525307 Force two-norm initial, final = 0.783311 8.78188e-08 Force max component initial, final = 0.571476 4.17971e-08 Final line search alpha, max atom move = 1 4.17971e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36957 | 0.36957 | 0.36957 | 0.0 | 81.74 Neigh | 0.02347 | 0.02347 | 0.02347 | 0.0 | 5.19 Comm | 0.014634 | 0.014634 | 0.014634 | 0.0 | 3.24 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.14 Other | | 0.04369 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42314 -407.68187 -407.68187 195.86036 -12.492103 270.58349 329.4897 -407.68187 0 42400 -407.6825 -407.6825 7.9452255 -8.5766688 12.612043 19.800303 -407.6825 0 42500 -407.68252 -407.68252 -2.0472153 -0.016182845 -1.1482618 -4.9772012 -407.68252 0 42600 -407.68252 -407.68252 0.71241731 0.25718899 -0.73799916 2.6180621 -407.68252 0 42700 -407.68252 -407.68252 0.24580505 0.34266804 0.0159027 0.37884442 -407.68252 0 42800 -407.68252 -407.68252 -0.00042749668 0.0050779907 -0.0082394475 0.0018789668 -407.68252 0 42900 -407.68252 -407.68252 0.00018519285 0.00023447262 0.00012009765 0.0002010083 -407.68252 0 43000 -407.68252 -407.68252 -9.0090358e-06 8.892301e-05 -6.0145369e-05 -5.5804749e-05 -407.68252 0 43100 -407.68252 -407.68252 5.753053e-09 -1.1486584e-08 3.728659e-08 -8.540846e-09 -407.68252 0 43162 -407.68252 -407.68252 1.1040295e-08 4.0773661e-08 1.1161363e-08 -1.8814141e-08 -407.68252 0 Loop time of 0.445625 on 1 procs for 848 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.681872687 -407.682523686 -407.682523686 Force two-norm initial, final = 0.372962 4.0319e-11 Force max component initial, final = 0.282904 3.50177e-11 Final line search alpha, max atom move = 1 3.50177e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33692 | 0.33692 | 0.33692 | 0.0 | 75.61 Neigh | 0.02536 | 0.02536 | 0.02536 | 0.0 | 5.69 Comm | 0.02036 | 0.02036 | 0.02036 | 0.0 | 4.57 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.04 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.18 Other | | 0.06202 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43162 -407.69418 -407.69418 -62.360021 -37.742897 -175.1097 25.772538 -407.69418 0 43200 -407.69448 -407.69448 -24.560194 -2.7032401 -46.642149 -24.335192 -407.69448 0 43300 -407.6945 -407.6945 2.3904092 1.2682334 0.72150589 5.1814884 -407.6945 0 43400 -407.6945 -407.6945 -0.25282589 1.065687 -0.5245208 -1.2996439 -407.6945 0 43500 -407.6945 -407.6945 0.52358377 1.0828058 0.17900781 0.30893766 -407.6945 0 43600 -407.6945 -407.6945 -0.00094398859 -0.00035961526 -0.0015640285 -0.00090832198 -407.6945 0 43700 -407.6945 -407.6945 -1.075539e-06 1.7546552e-05 -1.7911624e-05 -2.8615455e-06 -407.6945 0 43800 -407.6945 -407.6945 8.0207098e-07 1.1713884e-06 4.0749674e-07 8.2732778e-07 -407.6945 0 43900 -407.6945 -407.6945 -5.7035569e-09 -2.387439e-08 7.68137e-08 -7.0049981e-08 -407.6945 0 44000 -407.6945 -407.6945 -4.1795617e-09 -1.1430074e-08 -1.7991293e-09 6.905184e-10 -407.6945 0 44030 -407.6945 -407.6945 -7.1127598e-09 -7.5614919e-09 -1.0501827e-08 -3.2749609e-09 -407.6945 0 Loop time of 0.525306 on 1 procs for 868 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.694182462 -407.694503951 -407.694503951 Force two-norm initial, final = 0.166503 1.18292e-11 Force max component initial, final = 0.150387 9.01958e-12 Final line search alpha, max atom move = 1 9.01958e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39753 | 0.39753 | 0.39753 | 0.0 | 75.68 Neigh | 0.015993 | 0.015993 | 0.015993 | 0.0 | 3.04 Comm | 0.020146 | 0.020146 | 0.020146 | 0.0 | 3.84 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.16 Other | | 0.09061 | | | 17.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44030 -407.74007 -407.74007 -359.60747 -137.96171 -647.87548 -292.98523 -407.74007 0 44100 -407.74117 -407.74117 4.8440848 5.0850903 7.4453938 2.0017703 -407.74117 0 44200 -407.74118 -407.74118 3.4831642 1.0418199 6.1615283 3.2461443 -407.74118 0 44300 -407.74118 -407.74118 1.3769423 1.5491043 1.1521328 1.4295897 -407.74118 0 44400 -407.74118 -407.74118 -0.0028840914 0.030673591 -0.030767012 -0.0085588532 -407.74118 0 44484 -407.74118 -407.74118 -2.0420025e-05 -0.00013698446 -4.1073145e-05 0.00011679753 -407.74118 0 Loop time of 0.2245 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.740069848 -407.741182772 -407.741182772 Force two-norm initial, final = 0.634378 3.06502e-07 Force max component initial, final = 0.556377 1.17599e-07 Final line search alpha, max atom move = 1 1.17599e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17418 | 0.17418 | 0.17418 | 0.0 | 77.58 Neigh | 0.01001 | 0.01001 | 0.01001 | 0.0 | 4.46 Comm | 0.010208 | 0.010208 | 0.010208 | 0.0 | 4.55 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.18 Other | | 0.0296 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 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 : 44484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44484 -407.80609 -407.80609 -583.94327 -249.10109 -986.47323 -516.25548 -407.80609 0 44500 -407.80806 -407.80806 -17.9448 -31.693988 -10.94642 -11.193993 -407.80806 0 44600 -407.80822 -407.80822 -51.959189 -112.59037 9.1068345 -52.394038 -407.80822 0 44700 -407.80822 -407.80822 -0.71455041 -0.9993414 0.12400272 -1.2683125 -407.80822 0 44800 -407.80822 -407.80822 0.010715284 0.037122673 -0.02362483 0.018648009 -407.80822 0 44900 -407.80822 -407.80822 -8.7263336e-06 -0.0001557901 0.0001568826 -2.7271502e-05 -407.80822 0 44989 -407.80822 -407.80822 6.5456378e-09 -3.163003e-08 -4.3599032e-08 9.4865975e-08 -407.80822 0 Loop time of 0.346144 on 1 procs for 505 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.806093389 -407.808224923 -407.808224923 Force two-norm initial, final = 0.995801 2.25801e-10 Force max component initial, final = 0.846899 8.14117e-11 Final line search alpha, max atom move = 1 8.14117e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25625 | 0.25625 | 0.25625 | 0.0 | 74.03 Neigh | 0.029277 | 0.029277 | 0.029277 | 0.0 | 8.46 Comm | 0.024133 | 0.024133 | 0.024133 | 0.0 | 6.97 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.15 Other | | 0.03587 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44989 -407.87787 -407.87787 -666.80921 -281.56807 -1124.7523 -594.10728 -407.87787 0 45000 -407.88009 -407.88009 -44.2617 -383.14798 -1.5694953 251.93238 -407.88009 0 45100 -407.88036 -407.88036 -3.2590657 -4.6214548 -0.15440206 -5.0013403 -407.88036 0 45200 -407.88036 -407.88036 0.31503018 0.27961544 0.39732474 0.26815035 -407.88036 0 45300 -407.88036 -407.88036 0.068264304 0.0045948888 0.085702834 0.11449519 -407.88036 0 45400 -407.88036 -407.88036 0.015050245 -0.14005855 0.15152709 0.033682199 -407.88036 0 45500 -407.88036 -407.88036 0.0025400963 0.002331006 0.00028009995 0.0050091829 -407.88036 0 45600 -407.88036 -407.88036 8.3678053e-05 5.2539281e-05 8.9275309e-05 0.00010921957 -407.88036 0 45659 -407.88036 -407.88036 -2.6100865e-05 -1.7871555e-05 -1.866444e-05 -4.17666e-05 -407.88036 0 Loop time of 0.346723 on 1 procs for 670 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.87786546 -407.880359428 -407.880359428 Force two-norm initial, final = 1.13585 4.23362e-08 Force max component initial, final = 0.965201 3.58264e-08 Final line search alpha, max atom move = 1 3.58264e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26873 | 0.26873 | 0.26873 | 0.0 | 77.51 Neigh | 0.015124 | 0.015124 | 0.015124 | 0.0 | 4.36 Comm | 0.015172 | 0.015172 | 0.015172 | 0.0 | 4.38 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.04 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.20 Other | | 0.04686 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45659 -407.94445 -407.94445 -605.26363 -198.91359 -1074.2135 -542.66382 -407.94445 0 45700 -407.94648 -407.94648 -19.561746 -8.9911015 -28.895415 -20.798721 -407.94648 0 45800 -407.94651 -407.94651 -0.64157651 0.47154144 -0.30240119 -2.0938698 -407.94651 0 45900 -407.94651 -407.94651 0.35471961 -0.083629624 1.5504043 -0.4026158 -407.94651 0 46000 -407.94651 -407.94651 0.0031123681 -0.022416639 0.064307613 -0.03255387 -407.94651 0 46071 -407.94651 -407.94651 -0.00052041531 -0.00083414368 -0.00068187156 -4.5230699e-05 -407.94651 0 Loop time of 0.292023 on 1 procs for 412 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.944445153 -407.946514275 -407.946514275 Force two-norm initial, final = 1.06269 9.97048e-07 Force max component initial, final = 0.921416 7.15112e-07 Final line search alpha, max atom move = 1 7.15112e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23631 | 0.23631 | 0.23631 | 0.0 | 80.92 Neigh | 0.016536 | 0.016536 | 0.016536 | 0.0 | 5.66 Comm | 0.010091 | 0.010091 | 0.010091 | 0.0 | 3.46 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.14 Other | | 0.02861 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46071 -407.99842 -407.99842 -456.44701 -42.668768 -909.42591 -417.24635 -407.99842 0 46100 -407.99969 -407.99969 -5.9210728 -6.0496029 -8.2963352 -3.4172804 -407.99969 0 46200 -407.99972 -407.99972 2.0601065 -0.54081492 2.6048602 4.1162743 -407.99972 0 46300 -407.99972 -407.99972 -0.013125213 -0.16370345 0.2138067 -0.08947888 -407.99972 0 46400 -407.99972 -407.99972 -0.00036487797 0.0082578687 0.0052058339 -0.014558337 -407.99972 0 46500 -407.99972 -407.99972 3.6864244e-06 4.1343532e-06 7.0614022e-06 -1.3648221e-07 -407.99972 0 46600 -407.99972 -407.99972 6.6300103e-08 2.4393038e-08 1.324722e-07 4.2035073e-08 -407.99972 0 46700 -407.99972 -407.99972 -4.1642674e-09 -2.3366573e-08 1.5860056e-09 9.2877658e-09 -407.99972 0 46765 -407.99972 -407.99972 8.3989228e-09 1.3077604e-08 1.4356945e-08 -2.23778e-09 -407.99972 0 Loop time of 0.392642 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.998424228 -407.999722067 -407.999722067 Force two-norm initial, final = 0.871143 1.77975e-11 Force max component initial, final = 0.779759 1.23123e-11 Final line search alpha, max atom move = 1 1.23123e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31238 | 0.31238 | 0.31238 | 0.0 | 79.56 Neigh | 0.012771 | 0.012771 | 0.012771 | 0.0 | 3.25 Comm | 0.015806 | 0.015806 | 0.015806 | 0.0 | 4.03 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.19 Other | | 0.05083 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46765 -408.03532 -408.03532 -297.27489 108.65904 -720.14358 -280.34012 -408.03532 0 46800 -408.03598 -408.03598 -9.2956115 -19.164129 -16.788612 8.0659068 -408.03598 0 46900 -408.03599 -408.03599 0.27330177 0.80099214 -0.014420854 0.033334037 -408.03599 0 47000 -408.03599 -408.03599 -0.10285357 -0.053018048 -0.13972386 -0.11581882 -408.03599 0 47099 -408.03599 -408.03599 0.011471651 0.0083392508 0.033298136 -0.0072224341 -408.03599 0 Loop time of 0.181628 on 1 procs for 334 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 = -408.035315663 -408.035989325 -408.035989325 Force two-norm initial, final = 0.676641 3.29405e-05 Force max component initial, final = 0.617282 2.85487e-05 Final line search alpha, max atom move = 1 2.85487e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14176 | 0.14176 | 0.14176 | 0.0 | 78.05 Neigh | 0.0086882 | 0.0086882 | 0.0086882 | 0.0 | 4.78 Comm | 0.0073881 | 0.0073881 | 0.0073881 | 0.0 | 4.07 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.18 Other | | 0.02342 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47099 -408.05282 -408.05282 -147.3348 239.60431 -539.54084 -142.06787 -408.05282 0 47100 -408.05291 -408.05291 161.3182 315.76734 -7.9695597 176.15682 -408.05291 0 47200 -408.05309 -408.05309 -3.1877523 -5.0822437 -1.6419539 -2.8390594 -408.05309 0 47300 -408.05309 -408.05309 -1.0502082 -2.1181056 0.025522621 -1.0580417 -408.05309 0 47400 -408.05309 -408.05309 -1.1607028 -2.4897315 -1.4080259 0.41564903 -408.05309 0 47500 -408.05309 -408.05309 -0.030614586 -0.027420636 0.0052397337 -0.069662855 -408.05309 0 47600 -408.05309 -408.05309 -0.05900124 0.0074477463 -0.011321632 -0.17312983 -408.05309 0 47700 -408.05309 -408.05309 -0.024656687 -0.0087823831 -0.039919145 -0.025268532 -408.05309 0 47779 -408.05309 -408.05309 0.0037718763 0.014532817 0.0017613536 -0.0049785413 -408.05309 0 Loop time of 0.351231 on 1 procs for 680 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.052823825 -408.053094276 -408.053094276 Force two-norm initial, final = 0.523371 1.71994e-05 Force max component initial, final = 0.462385 1.245e-05 Final line search alpha, max atom move = 1 1.245e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28693 | 0.28693 | 0.28693 | 0.0 | 81.69 Neigh | 0.0019779 | 0.0019779 | 0.0019779 | 0.0 | 0.56 Comm | 0.014174 | 0.014174 | 0.014174 | 0.0 | 4.04 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.04 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.19 Other | | 0.04737 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 47779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47779 -408.04954 -408.04954 44.244189 491.10649 -403.10372 44.729799 -408.04954 0 47800 -408.04976 -408.04976 -1.7219949 -1.8275603 -1.0960793 -2.2423452 -408.04976 0 47900 -408.04977 -408.04977 -1.2568118 -0.43332432 -0.59028975 -2.7468213 -408.04977 0 48000 -408.04977 -408.04977 0.17992675 -0.0048204188 0.37546692 0.16913374 -408.04977 0 48100 -408.04977 -408.04977 0.5904812 0.3341562 0.22689538 1.210392 -408.04977 0 48200 -408.04977 -408.04977 0.36824848 0.70925951 -0.08438024 0.47986617 -408.04977 0 48218 -408.04977 -408.04977 0.059407426 0.14403292 0.026094496 0.0080948657 -408.04977 0 Loop time of 0.269332 on 1 procs for 439 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.049539856 -408.049767273 -408.049767273 Force two-norm initial, final = 0.547495 0.00016665 Force max component initial, final = 0.420835 0.00012338 Final line search alpha, max atom move = 1 0.00012338 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22733 | 0.22733 | 0.22733 | 0.0 | 84.40 Neigh | 0.0028281 | 0.0028281 | 0.0028281 | 0.0 | 1.05 Comm | 0.0091121 | 0.0091121 | 0.0091121 | 0.0 | 3.38 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.04 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.15 Other | | 0.02956 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 48218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48218 -408.02116 -408.02116 338.05212 955.36766 -303.48534 362.27406 -408.02116 0 48300 -408.02233 -408.02233 -3.037912 0.70089303 -6.4075778 -3.4070513 -408.02233 0 48400 -408.02233 -408.02233 0.19401283 0.60276145 0.81106744 -0.83179041 -408.02233 0 48500 -408.02233 -408.02233 -0.042099199 0.079003562 -0.080041291 -0.12525987 -408.02233 0 48600 -408.02233 -408.02233 -0.0080406548 0.14286112 -0.012810737 -0.15417235 -408.02233 0 48700 -408.02233 -408.02233 0.0014815734 -1.1419933e-05 0.0026999919 0.0017561482 -408.02233 0 48800 -408.02233 -408.02233 1.7625627e-05 4.0642584e-05 0.00014456469 -0.0001323304 -408.02233 0 48900 -408.02233 -408.02233 1.5528479e-06 1.6353663e-06 3.3071449e-06 -2.8396744e-07 -408.02233 0 48912 -408.02233 -408.02233 1.0048698e-06 1.1474779e-06 7.0499944e-07 1.1621321e-06 -408.02233 0 Loop time of 0.384085 on 1 procs for 694 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.021161233 -408.022334953 -408.022334953 Force two-norm initial, final = 0.92343 1.52658e-09 Force max component initial, final = 0.818677 9.96029e-10 Final line search alpha, max atom move = 1 9.96029e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30856 | 0.30856 | 0.30856 | 0.0 | 80.34 Neigh | 0.010921 | 0.010921 | 0.010921 | 0.0 | 2.84 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 3.92 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.18 Other | | 0.04872 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48912 -407.96248 -407.96248 683.72631 1496.9417 -214.83854 769.07577 -407.96248 0 49000 -407.96598 -407.96598 -7.1847787 -11.081883 3.4326214 -13.905074 -407.96598 0 49100 -407.96599 -407.96599 -0.62782631 0.24302557 -0.78560404 -1.3409005 -407.96599 0 49200 -407.966 -407.966 -0.048063288 -0.10921118 -0.13692813 0.10194945 -407.966 0 49300 -407.966 -407.966 0.35852131 0.4080028 0.24799657 0.41956457 -407.966 0 49400 -407.966 -407.966 -1.4012704e-05 0.001018013 0.00054140214 -0.0016014533 -407.966 0 49500 -407.966 -407.966 0.00054189 0.00093735134 0.00039833325 0.00028998541 -407.966 0 49600 -407.966 -407.966 -2.0456017e-08 -9.6188626e-06 4.4178768e-06 5.1396178e-06 -407.966 0 49618 -407.966 -407.966 4.3826794e-07 7.0997622e-07 -5.1713484e-07 1.1219625e-06 -407.966 0 Loop time of 0.400904 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.96247684 -407.965995134 -407.965995134 Force two-norm initial, final = 1.47538 1.24858e-08 Force max component initial, final = 1.283 2.96685e-09 Final line search alpha, max atom move = 1 2.96685e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31335 | 0.31335 | 0.31335 | 0.0 | 78.16 Neigh | 0.016626 | 0.016626 | 0.016626 | 0.0 | 4.15 Comm | 0.016812 | 0.016812 | 0.016812 | 0.0 | 4.19 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.04 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.20 Other | | 0.05317 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49618 -407.87313 -407.87313 966.75527 1901.3786 -137.41073 1136.2979 -407.87313 0 49700 -407.87998 -407.87998 -11.527106 -7.6918069 -14.439667 -12.449845 -407.87998 0 49800 -407.88002 -407.88002 1.4725859 9.1278109 0.073301288 -4.7833545 -407.88002 0 49900 -407.88002 -407.88002 -0.61709972 0.4351196 -1.4398752 -0.8465436 -407.88002 0 50000 -407.88002 -407.88002 0.2666091 0.15333284 0.19911937 0.4473751 -407.88002 0 50100 -407.88002 -407.88002 0.047681246 0.10200229 0.13498555 -0.093944095 -407.88002 0 50113 -407.88002 -407.88002 -0.014617146 0.0049727082 -0.048373365 -0.00045077993 -407.88002 0 Loop time of 0.453784 on 1 procs for 495 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.8731303 -407.880019176 -407.880019176 Force two-norm initial, final = 1.93522 5.75552e-05 Force max component initial, final = 1.63024 4.15186e-05 Final line search alpha, max atom move = 1 4.15186e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3512 | 0.3512 | 0.3512 | 0.0 | 77.39 Neigh | 0.024377 | 0.024377 | 0.024377 | 0.0 | 5.37 Comm | 0.023718 | 0.023718 | 0.023718 | 0.0 | 5.23 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.11 Other | | 0.0539 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50113 -407.76283 -407.76283 959.22448 1743.2917 -122.20406 1256.5858 -407.76283 0 50200 -407.77109 -407.77109 -17.482955 7.1533198 -19.560977 -40.041208 -407.77109 0 50300 -407.77112 -407.77112 6.0520566 1.6982257 11.86797 4.5899746 -407.77112 0 50400 -407.77112 -407.77112 -0.57968479 -0.86909312 -0.0026243333 -0.86733692 -407.77112 0 50500 -407.77112 -407.77112 0.13085654 0.27605725 -0.43756102 0.55407339 -407.77112 0 50600 -407.77112 -407.77112 0.0057752682 0.00093662091 0.00071919171 0.015669992 -407.77112 0 50687 -407.77112 -407.77112 -0.0069588326 -0.0021118031 -0.011262767 -0.0075019276 -407.77112 0 Loop time of 0.326066 on 1 procs for 574 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.76283132 -407.771122959 -407.771122959 Force two-norm initial, final = 1.88543 1.24904e-05 Force max component initial, final = 1.49552 9.67221e-06 Final line search alpha, max atom move = 1 9.67221e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24452 | 0.24452 | 0.24452 | 0.0 | 74.99 Neigh | 0.026539 | 0.026539 | 0.026539 | 0.0 | 8.14 Comm | 0.014188 | 0.014188 | 0.014188 | 0.0 | 4.35 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.18 Other | | 0.04014 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50687 -407.64091 -407.64091 287.66602 282.7289 -203.15001 783.41917 -407.64091 0 50700 -407.64499 -407.64499 115.66954 281.01873 190.10771 -124.11783 -407.64499 0 50800 -407.64538 -407.64538 -3.5724087 -5.3313608 -5.4478871 0.062021681 -407.64538 0 50900 -407.6454 -407.6454 -0.17251745 1.8881824 -2.325026 -0.08070873 -407.6454 0 51000 -407.64541 -407.64541 -0.13851122 0.14187779 -0.50957609 -0.047835361 -407.64541 0 51100 -407.64541 -407.64541 0.21978449 0.27748521 0.19789202 0.18397624 -407.64541 0 51200 -407.64541 -407.64541 0.0075105429 0.0050887197 0.01707897 0.00036393896 -407.64541 0 51300 -407.64541 -407.64541 0.048535057 0.06011278 0.035638582 0.049853808 -407.64541 0 51400 -407.64541 -407.64541 0.045297964 0.040553195 -0.12837496 0.22371565 -407.64541 0 51500 -407.64541 -407.64541 0.00033173131 0.00023196635 4.934012e-05 0.00071388748 -407.64541 0 51600 -407.64541 -407.64541 0.00020773784 0.00020746603 0.00025423171 0.00016151578 -407.64541 0 51659 -407.64541 -407.64541 -1.4028021e-06 1.1690484e-05 -1.7399272e-05 1.5003819e-06 -407.64541 0 Loop time of 0.530482 on 1 procs for 972 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.640909836 -407.645409894 -407.645409894 Force two-norm initial, final = 0.788537 1.80842e-08 Force max component initial, final = 0.672483 1.49409e-08 Final line search alpha, max atom move = 1 1.49409e-08 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41467 | 0.41467 | 0.41467 | 0.0 | 78.17 Neigh | 0.024764 | 0.024764 | 0.024764 | 0.0 | 4.67 Comm | 0.02191 | 0.02191 | 0.02191 | 0.0 | 4.13 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.04 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.18 Other | | 0.06799 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51659 -407.50661 -407.50661 -613.92775 -1603.0835 -327.5922 88.892453 -407.50661 0 51700 -407.50775 -407.50775 5.7343731 5.1364791 6.9086383 5.1580018 -407.50775 0 51800 -407.50778 -407.50778 -1.0142509 20.091626 -2.4744416 -20.659937 -407.50778 0 51900 -407.50778 -407.50778 -1.0484579 -1.3470162 -0.6688581 -1.1294992 -407.50778 0 52000 -407.50778 -407.50778 0.040206281 0.085242403 -0.01008428 0.045460719 -407.50778 0 52100 -407.50778 -407.50778 -0.0021350224 -0.0018652074 -0.0020613474 -0.0024785123 -407.50778 0 52124 -407.50778 -407.50778 5.5107971e-06 6.9735694e-05 9.1040657e-05 -0.00014424396 -407.50778 0 Loop time of 0.270892 on 1 procs for 465 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.506605352 -407.507784736 -407.507784736 Force two-norm initial, final = 1.41046 7.05873e-07 Force max component initial, final = 1.37635 1.90559e-07 Final line search alpha, max atom move = 1 1.90559e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20688 | 0.20688 | 0.20688 | 0.0 | 76.37 Neigh | 0.015246 | 0.015246 | 0.015246 | 0.0 | 5.63 Comm | 0.012083 | 0.012083 | 0.012083 | 0.0 | 4.46 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.18 Other | | 0.03609 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52124 -407.36508 -407.36508 -895.10664 -2242.8695 -367.95168 -74.49879 -407.36508 0 52200 -407.36633 -407.36633 4.274569 5.2765273 -4.5034682 12.050648 -407.36633 0 52300 -407.36633 -407.36633 1.7854991 0.62581938 1.4595676 3.2711103 -407.36633 0 52400 -407.36633 -407.36633 0.31652726 0.24222649 0.43834476 0.26901054 -407.36633 0 52500 -407.36634 -407.36634 0.56030131 1.3650296 0.22877022 0.087104066 -407.36634 0 52600 -407.36634 -407.36634 -0.14561002 -0.13299746 -0.12897199 -0.17486063 -407.36634 0 52700 -407.36634 -407.36634 5.096999e-05 0.038314294 -0.016855187 -0.021306197 -407.36634 0 52800 -407.36634 -407.36634 -9.7545692e-05 -0.0013815667 -0.00014172236 0.001230652 -407.36634 0 52900 -407.36634 -407.36634 2.573706e-07 2.0035651e-06 1.11953e-06 -2.3509833e-06 -407.36634 0 Loop time of 0.488119 on 1 procs for 776 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.36507768 -407.366335738 -407.366335738 Force two-norm initial, final = 1.95216 2.84308e-09 Force max component initial, final = 1.92482 2.01573e-09 Final line search alpha, max atom move = 1 2.01573e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39049 | 0.39049 | 0.39049 | 0.0 | 80.00 Neigh | 0.012318 | 0.012318 | 0.012318 | 0.0 | 2.52 Comm | 0.017961 | 0.017961 | 0.017961 | 0.0 | 3.68 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.16 Other | | 0.06642 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 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 : 52900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52900 -407.22738 -407.22738 -609.90554 -1766.2675 -306.40831 242.95916 -407.22738 0 53000 -407.22861 -407.22861 -5.5223476 -4.3239618 -6.8328072 -5.4102738 -407.22861 0 53100 -407.22861 -407.22861 -1.315558 -3.4727022 0.79587181 -1.2698437 -407.22861 0 53200 -407.22862 -407.22862 0.031148806 -0.10087076 0.10419861 0.090118566 -407.22862 0 53300 -407.22862 -407.22862 -0.0041314123 -0.007381705 -0.0029877321 -0.0020247996 -407.22862 0 53400 -407.22862 -407.22862 0.00030960326 9.6002697e-05 0.0030547677 -0.0022219606 -407.22862 0 53500 -407.22862 -407.22862 -5.7919005e-06 -2.1522824e-08 -2.4502728e-05 7.1485493e-06 -407.22862 0 53600 -407.22862 -407.22862 2.2351297e-08 9.2767016e-08 8.9794267e-08 -1.1550739e-07 -407.22862 0 53697 -407.22862 -407.22862 4.7313748e-08 2.1391413e-08 1.2854765e-07 -7.9978225e-09 -407.22862 0 Loop time of 0.494614 on 1 procs for 797 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.22738484 -407.228615339 -407.228615339 Force two-norm initial, final = 1.55465 1.12259e-10 Force max component initial, final = 1.51485 1.10181e-10 Final line search alpha, max atom move = 1 1.10181e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38424 | 0.38424 | 0.38424 | 0.0 | 77.68 Neigh | 0.032049 | 0.032049 | 0.032049 | 0.0 | 6.48 Comm | 0.018836 | 0.018836 | 0.018836 | 0.0 | 3.81 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.17 Other | | 0.05852 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53697 -407.09904 -407.09904 -289.57742 -1209.471 -223.81952 564.55827 -407.09904 0 53700 -407.09955 -407.09955 -59.331394 47.460432 -54.236012 -171.2186 -407.09955 0 53800 -407.101 -407.101 11.659368 6.2415695 8.1092204 20.627315 -407.101 0 53900 -407.10101 -407.10101 -0.10223853 -0.81314131 0.63181799 -0.12539228 -407.10101 0 54000 -407.10101 -407.10101 -1.1989509 -2.1747613 1.269911 -2.6920023 -407.10101 0 54100 -407.10102 -407.10102 -2.8294616 -3.5928263 -3.2519878 -1.6435706 -407.10102 0 54200 -407.10102 -407.10102 0.030079067 0.057288266 0.050901552 -0.017952616 -407.10102 0 54300 -407.10102 -407.10102 -8.1529821e-05 -0.0010982201 0.00036617495 0.00048745572 -407.10102 0 54400 -407.10102 -407.10102 -5.1013844e-06 -7.3663149e-06 -4.4927065e-06 -3.4451318e-06 -407.10102 0 54475 -407.10102 -407.10102 -8.385037e-10 -9.4768563e-10 -5.2206249e-09 3.6527994e-09 -407.10102 0 Loop time of 0.681714 on 1 procs for 778 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.099038314 -407.101015241 -407.101015241 Force two-norm initial, final = 1.1724 2.19383e-11 Force max component initial, final = 1.03689 5.82757e-12 Final line search alpha, max atom move = 1 5.82757e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56826 | 0.56826 | 0.56826 | 0.0 | 83.36 Neigh | 0.012964 | 0.012964 | 0.012964 | 0.0 | 1.90 Comm | 0.017163 | 0.017163 | 0.017163 | 0.0 | 2.52 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.11 Other | | 0.0824 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54475 -406.98802 -406.98802 -39.99767 -764.42288 -136.08306 780.51293 -406.98802 0 54500 -406.99065 -406.99065 -60.083995 -98.849195 8.2471245 -89.649915 -406.99065 0 54600 -406.9909 -406.9909 -5.8258745 -1.1100685 -14.49506 -1.8724956 -406.9909 0 54700 -406.99091 -406.99091 -0.34205375 -0.69867107 -0.53595332 0.20846316 -406.99091 0 54800 -406.99091 -406.99091 -0.25772698 -0.17670127 -0.047434682 -0.549045 -406.99091 0 54900 -406.99091 -406.99091 0.015577063 0.034093034 0.020244417 -0.0076062628 -406.99091 0 55000 -406.99091 -406.99091 -0.051316857 -0.052709289 -0.03397986 -0.067261423 -406.99091 0 55100 -406.99091 -406.99091 0.00013496378 9.2509777e-05 0.00080240491 -0.00049002336 -406.99091 0 55200 -406.99091 -406.99091 1.1796243e-05 8.6528909e-06 1.1733677e-05 1.5002161e-05 -406.99091 0 55300 -406.99091 -406.99091 4.2501961e-09 1.3227817e-08 -5.7480559e-09 5.2708273e-09 -406.99091 0 55400 -406.99091 -406.99091 6.5156322e-09 1.0624577e-08 6.5814501e-09 2.3408694e-09 -406.99091 0 55500 -406.99091 -406.99091 -3.8789771e-09 -3.4217078e-09 -2.1604788e-09 -6.0547447e-09 -406.99091 0 55563 -406.99091 -406.99091 1.9313723e-10 -3.09366e-10 4.2734923e-10 4.6142846e-10 -406.99091 0 Loop time of 0.922402 on 1 procs for 1088 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.988018623 -406.990908845 -406.990908845 Force two-norm initial, final = 0.968016 1.14985e-12 Force max component initial, final = 0.669051 3.9541e-13 Final line search alpha, max atom move = 1 3.9541e-13 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73634 | 0.73634 | 0.73634 | 0.0 | 79.83 Neigh | 0.03201 | 0.03201 | 0.03201 | 0.0 | 3.47 Comm | 0.061577 | 0.061577 | 0.061577 | 0.0 | 6.68 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.11 Other | | 0.09122 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55563 -406.89971 -406.89971 111.11009 -470.64881 -63.018187 866.99727 -406.89971 0 55600 -406.90274 -406.90274 -81.633047 -200.99892 12.8984 -56.798616 -406.90274 0 55700 -406.90292 -406.90292 -6.5993638 -13.863551 -5.9976265 0.063085939 -406.90292 0 55800 -406.90295 -406.90295 0.088356313 -0.42165303 1.3578353 -0.67111336 -406.90295 0 55900 -406.90295 -406.90295 -1.2230809 -1.1460031 -1.4877781 -1.0354615 -406.90295 0 56000 -406.90295 -406.90295 0.017516816 0.095869279 -0.0027448483 -0.040573983 -406.90295 0 56100 -406.90295 -406.90295 0.039976029 0.051905108 0.023735478 0.044287501 -406.90295 0 56200 -406.90295 -406.90295 0.00041268885 0.0036104605 -0.021796342 0.019423948 -406.90295 0 56300 -406.90295 -406.90295 -0.0033916175 -0.0044473928 -0.0032857567 -0.0024417029 -406.90295 0 56400 -406.90295 -406.90295 -0.00013245474 -0.00020306167 -5.317991e-05 -0.00014112263 -406.90295 0 56483 -406.90295 -406.90295 3.9536326e-08 7.7036678e-08 -1.3258515e-07 1.7415744e-07 -406.90295 0 Loop time of 0.557681 on 1 procs for 920 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.899706776 -406.902948414 -406.902948414 Force two-norm initial, final = 0.878161 6.32772e-10 Force max component initial, final = 0.743235 1.62125e-10 Final line search alpha, max atom move = 1 1.62125e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43066 | 0.43066 | 0.43066 | 0.0 | 77.22 Neigh | 0.029268 | 0.029268 | 0.029268 | 0.0 | 5.25 Comm | 0.023623 | 0.023623 | 0.023623 | 0.0 | 4.24 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.04 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.17 Other | | 0.07296 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56483 -406.83426 -406.83426 179.03761 -255.25383 -17.895607 810.26227 -406.83426 0 56500 -406.83655 -406.83655 77.367538 -27.949404 170.94945 89.102564 -406.83655 0 56600 -406.83698 -406.83698 38.719338 108.70031 24.274774 -16.817073 -406.83698 0 56700 -406.83699 -406.83699 -0.98236927 -0.58901999 0.25242131 -2.6105091 -406.83699 0 56800 -406.83699 -406.83699 -0.06038189 0.026109114 -0.05834281 -0.14891197 -406.83699 0 56900 -406.83699 -406.83699 0.023693183 0.030710331 0.01598471 0.024384509 -406.83699 0 57000 -406.83699 -406.83699 -9.9388321e-06 -9.7308835e-05 0.00023735799 -0.00016986565 -406.83699 0 57100 -406.83699 -406.83699 -3.5402978e-05 -4.3769047e-05 -2.8013704e-05 -3.4426183e-05 -406.83699 0 57131 -406.83699 -406.83699 7.6972862e-06 5.7751333e-06 -2.3130564e-05 4.0447289e-05 -406.83699 0 Loop time of 0.43231 on 1 procs for 648 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.834259319 -406.836987641 -406.836987641 Force two-norm initial, final = 0.759413 4.03309e-08 Force max component initial, final = 0.694724 3.46764e-08 Final line search alpha, max atom move = 1 3.46764e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32729 | 0.32729 | 0.32729 | 0.0 | 75.71 Neigh | 0.021961 | 0.021961 | 0.021961 | 0.0 | 5.08 Comm | 0.016854 | 0.016854 | 0.016854 | 0.0 | 3.90 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.04 Modify | 0.01315 | 0.01315 | 0.01315 | 0.0 | 3.04 Other | | 0.0529 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57131 -406.78806 -406.78806 190.71528 -110.51655 5.7484475 676.91394 -406.78806 0 57200 -406.78989 -406.78989 -19.144368 1.7560081 -41.137485 -18.051626 -406.78989 0 57300 -406.78992 -406.78992 -0.49022268 -0.90329827 -0.77026808 0.20289832 -406.78992 0 57400 -406.78992 -406.78992 -0.52050233 0.015036504 -1.0220048 -0.55453868 -406.78992 0 57500 -406.78992 -406.78992 0.38236761 0.86327602 -0.00097343387 0.28480025 -406.78992 0 57600 -406.78992 -406.78992 -0.0014084395 -0.008196709 -0.0047689779 0.0087403683 -406.78992 0 57645 -406.78992 -406.78992 0.0048421858 0.028159546 0.004894664 -0.018527653 -406.78992 0 Loop time of 0.319665 on 1 procs for 514 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.788055404 -406.78991967 -406.78991967 Force two-norm initial, final = 0.614746 2.96655e-05 Force max component initial, final = 0.580512 2.41556e-05 Final line search alpha, max atom move = 1 2.41556e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24053 | 0.24053 | 0.24053 | 0.0 | 75.25 Neigh | 0.024545 | 0.024545 | 0.024545 | 0.0 | 7.68 Comm | 0.013866 | 0.013866 | 0.013866 | 0.0 | 4.34 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.16 Other | | 0.0401 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57645 -406.75779 -406.75779 156.6786 -36.942617 13.867823 493.11058 -406.75779 0 57700 -406.75876 -406.75876 4.0317056 10.298144 -1.2237209 3.0206941 -406.75876 0 57800 -406.75881 -406.75881 -4.297852 -4.3028519 -2.7796538 -5.8110503 -406.75881 0 57900 -406.75881 -406.75881 -0.12347375 0.41264119 -1.1313619 0.34829943 -406.75881 0 58000 -406.75881 -406.75881 -0.17592739 -0.16394439 -0.16623546 -0.1976023 -406.75881 0 58100 -406.75881 -406.75881 0.05064756 0.009436797 0.034683288 0.10782259 -406.75881 0 58200 -406.75881 -406.75881 0.027931479 0.045485722 0.0024001464 0.03590857 -406.75881 0 58300 -406.75881 -406.75881 0.059039362 0.086146024 0.017917597 0.073054466 -406.75881 0 58400 -406.75881 -406.75881 -0.00097999134 0.0012628298 6.7124001e-05 -0.0042699279 -406.75881 0 58500 -406.75881 -406.75881 -3.2989217e-05 0.00066607261 -7.9498572e-05 -0.00068554169 -406.75881 0 58600 -406.75881 -406.75881 -2.6479341e-07 1.2530246e-06 -9.2424866e-07 -1.1231562e-06 -406.75881 0 58700 -406.75881 -406.75881 7.570004e-09 2.5011726e-08 -4.7564236e-08 4.5262521e-08 -406.75881 0 58710 -406.75881 -406.75881 -2.6709173e-10 -1.0810899e-09 -2.0563518e-09 2.3361665e-09 -406.75881 0 Loop time of 0.699834 on 1 procs for 1065 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.757790732 -406.758813276 -406.758813276 Force two-norm initial, final = 0.444457 4.71521e-12 Force max component initial, final = 0.422968 2.00383e-12 Final line search alpha, max atom move = 1 2.00383e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5699 | 0.5699 | 0.5699 | 0.0 | 81.43 Neigh | 0.015347 | 0.015347 | 0.015347 | 0.0 | 2.19 Comm | 0.026425 | 0.026425 | 0.026425 | 0.0 | 3.78 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.04 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.17 Other | | 0.08673 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58710 -406.74187 -406.74187 88.151421 -14.607216 9.0726327 269.98885 -406.74187 0 58800 -406.74222 -406.74222 -7.4872454 -12.367753 1.2598735 -11.353857 -406.74222 0 58900 -406.74223 -406.74223 0.69328231 -0.9228445 0.49051318 2.5121783 -406.74223 0 59000 -406.74223 -406.74223 -0.71468825 -0.89510249 -0.68673327 -0.56222899 -406.74223 0 59100 -406.74223 -406.74223 0.077240239 0.33120656 -0.10489195 0.0054061039 -406.74223 0 59200 -406.74223 -406.74223 0.13355318 0.29994438 0.030570036 0.070145125 -406.74223 0 59300 -406.74223 -406.74223 0.17615052 0.19096084 -0.084417874 0.4219086 -406.74223 0 59400 -406.74223 -406.74223 0.11410259 0.22227067 0.069057455 0.050979654 -406.74223 0 59500 -406.74223 -406.74223 0.00063270559 0.0011468342 -0.0011238027 0.0018750852 -406.74223 0 59600 -406.74223 -406.74223 0.00026887547 -0.0016492972 0.0015597741 0.00089614959 -406.74223 0 59700 -406.74223 -406.74223 3.5354406e-08 -2.8744875e-06 4.1708618e-06 -1.1903111e-06 -406.74223 0 59800 -406.74223 -406.74223 1.8597921e-08 5.5257129e-09 6.7435522e-09 4.3524496e-08 -406.74223 0 59824 -406.74223 -406.74223 1.2347002e-07 1.2522283e-07 1.4621712e-07 9.8970127e-08 -406.74223 0 Loop time of 0.670246 on 1 procs for 1114 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.741873016 -406.742227664 -406.742227664 Force two-norm initial, final = 0.244703 1.87303e-10 Force max component initial, final = 0.23162 1.25448e-10 Final line search alpha, max atom move = 1 1.25448e-10 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52973 | 0.52973 | 0.52973 | 0.0 | 79.03 Neigh | 0.012694 | 0.012694 | 0.012694 | 0.0 | 1.89 Comm | 0.026276 | 0.026276 | 0.026276 | 0.0 | 3.92 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.04 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.19 Other | | 0.1 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59824 -406.73966 -406.73966 13.333783 -2.2986609 1.3681817 40.931829 -406.73966 0 59900 -406.73973 -406.73973 -0.90634941 -2.9776642 -5.5879591 5.846575 -406.73973 0 60000 -406.73973 -406.73973 0.10691616 0.10357493 -0.11385455 0.33102811 -406.73973 0 60100 -406.73973 -406.73973 -0.48154232 -0.51916344 -0.85052386 -0.074939664 -406.73973 0 60200 -406.73973 -406.73973 -0.058466907 -0.094859716 -0.0298951 -0.050645905 -406.73973 0 60300 -406.73973 -406.73973 -0.00025764181 0.034427595 -0.036926119 0.0017255988 -406.73973 0 60400 -406.73973 -406.73973 -0.0011239717 -0.012591246 0.007456035 0.0017632956 -406.73973 0 60500 -406.73973 -406.73973 2.8721253e-05 -4.7246518e-05 1.1848243e-05 0.00012156204 -406.73973 0 60600 -406.73973 -406.73973 -7.5108286e-07 -2.1525936e-07 -9.8998657e-07 -1.0480026e-06 -406.73973 0 60700 -406.73973 -406.73973 -7.4658207e-08 -7.6247674e-08 -5.8041305e-08 -8.9685643e-08 -406.73973 0 60752 -406.73973 -406.73973 3.351174e-09 -8.3227359e-10 4.541321e-10 1.0431664e-08 -406.73973 0 Loop time of 0.613493 on 1 procs for 928 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.739660348 -406.739731037 -406.739731037 Force two-norm initial, final = 0.0492277 1.09417e-11 Force max component initial, final = 0.0351179 8.94996e-12 Final line search alpha, max atom move = 1 8.94996e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50793 | 0.50793 | 0.50793 | 0.0 | 82.79 Neigh | 0.0096133 | 0.0096133 | 0.0096133 | 0.0 | 1.57 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 3.56 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.16 Other | | 0.07295 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 60752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60752 -406.75107 -406.75107 -60.875933 9.1067877 -6.3818391 -185.35275 -406.75107 0 60800 -406.75126 -406.75126 -0.21400001 4.8776437 8.1827333 -13.702377 -406.75126 0 60900 -406.75127 -406.75127 -19.171675 -20.702835 -22.255619 -14.55657 -406.75127 0 61000 -406.75127 -406.75127 -0.40304092 -0.20672821 -0.5825342 -0.41986036 -406.75127 0 61100 -406.75127 -406.75127 -0.035053232 -0.039050214 0.0006462721 -0.066755754 -406.75127 0 61200 -406.75127 -406.75127 1.579286e-05 6.9150567e-06 3.2167676e-05 8.2958469e-06 -406.75127 0 61300 -406.75127 -406.75127 -1.277473e-08 9.5257593e-08 -1.7319018e-08 -1.1626277e-07 -406.75127 0 61309 -406.75127 -406.75127 2.5869087e-08 -1.1229669e-07 -1.2079715e-08 2.0198367e-07 -406.75127 0 Loop time of 0.375065 on 1 procs for 557 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.751066604 -406.751269323 -406.751269323 Force two-norm initial, final = 0.169474 2.00619e-10 Force max component initial, final = 0.159028 1.73297e-10 Final line search alpha, max atom move = 1 1.73297e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30626 | 0.30626 | 0.30626 | 0.0 | 81.66 Neigh | 0.011522 | 0.011522 | 0.011522 | 0.0 | 3.07 Comm | 0.013366 | 0.013366 | 0.013366 | 0.0 | 3.56 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.04 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.15 Other | | 0.04321 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61309 -406.77637 -406.77637 -131.06201 24.001489 -12.642607 -404.54492 -406.77637 0 61400 -406.7771 -406.7771 1.1340155 2.297893 -9.7864151 10.890569 -406.7771 0 61500 -406.77711 -406.77711 0.55760883 2.5466327 -2.1683117 1.2945055 -406.77711 0 61600 -406.77711 -406.77711 -0.08930155 -0.098531443 -0.058298921 -0.11107429 -406.77711 0 61700 -406.77711 -406.77711 -0.0047026891 -0.011907002 0.020088401 -0.022289466 -406.77711 0 61800 -406.77711 -406.77711 9.3405229e-06 7.4373989e-06 3.7656384e-06 1.6818531e-05 -406.77711 0 61880 -406.77711 -406.77711 1.2613539e-08 1.5599232e-07 -2.7999455e-08 -9.0152252e-08 -406.77711 0 Loop time of 0.372011 on 1 procs for 571 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.776374344 -406.777106549 -406.777106549 Force two-norm initial, final = 0.364577 1.97674e-10 Force max component initial, final = 0.347067 1.33809e-10 Final line search alpha, max atom move = 1 1.33809e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27906 | 0.27906 | 0.27906 | 0.0 | 75.01 Neigh | 0.019725 | 0.019725 | 0.019725 | 0.0 | 5.30 Comm | 0.014221 | 0.014221 | 0.014221 | 0.0 | 3.82 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.18 Other | | 0.05822 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61880 -406.81674 -406.81674 -170.35446 81.506435 -7.4609093 -585.10892 -406.81674 0 61900 -406.81806 -406.81806 -54.614074 41.97009 -126.94135 -78.870959 -406.81806 0 62000 -406.81822 -406.81822 -6.1537451 -9.4388414 5.9405763 -14.96297 -406.81822 0 62100 -406.81823 -406.81823 1.7867943 -0.41161022 1.0513424 4.7206507 -406.81823 0 62200 -406.81823 -406.81823 0.12374801 -0.065367019 1.1179151 -0.68130408 -406.81823 0 62300 -406.81823 -406.81823 0.23839559 0.30877036 0.2835955 0.1228209 -406.81823 0 62358 -406.81823 -406.81823 -0.028103543 -0.037267807 -0.032306561 -0.014736262 -406.81823 0 Loop time of 0.36213 on 1 procs for 478 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.816741632 -406.818227048 -406.818227048 Force two-norm initial, final = 0.529521 4.58966e-05 Force max component initial, final = 0.50191 3.19611e-05 Final line search alpha, max atom move = 1 3.19611e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28733 | 0.28733 | 0.28733 | 0.0 | 79.34 Neigh | 0.02423 | 0.02423 | 0.02423 | 0.0 | 6.69 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 3.51 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.14 Other | | 0.03722 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62358 -406.87478 -406.87478 -162.17634 210.55417 13.820854 -710.90404 -406.87478 0 62400 -406.87692 -406.87692 -14.584606 -17.154268 -24.276422 -2.3231281 -406.87692 0 62500 -406.87704 -406.87704 -6.362664 -14.035625 -0.85482885 -4.1975381 -406.87704 0 62600 -406.87705 -406.87705 -0.27995395 -2.2728191 0.72819306 0.70476422 -406.87705 0 62700 -406.87705 -406.87705 0.076238599 0.24498056 0.12847794 -0.14474271 -406.87705 0 62800 -406.87705 -406.87705 -0.00052248482 -0.0012922626 0.0051362201 -0.005411412 -406.87705 0 62859 -406.87705 -406.87705 6.1340291e-05 -0.0002024548 0.00016168651 0.00022478916 -406.87705 0 Loop time of 0.330575 on 1 procs for 501 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.874779988 -406.877048923 -406.877048923 Force two-norm initial, final = 0.662658 3.2649e-07 Force max component initial, final = 0.609705 1.92804e-07 Final line search alpha, max atom move = 1 1.92804e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24305 | 0.24305 | 0.24305 | 0.0 | 73.52 Neigh | 0.030436 | 0.030436 | 0.030436 | 0.0 | 9.21 Comm | 0.014563 | 0.014563 | 0.014563 | 0.0 | 4.41 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.20 Other | | 0.04177 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62859 -406.95403 -406.95403 -116.14485 397.90486 46.984817 -793.32423 -406.95403 0 62900 -406.95681 -406.95681 3.1956512 4.3986185 3.1009612 2.087374 -406.95681 0 63000 -406.95697 -406.95697 19.306569 -3.4038779 38.471636 22.851948 -406.95697 0 63100 -406.95697 -406.95697 0.40502197 0.39066861 1.1817868 -0.35738947 -406.95697 0 63200 -406.95697 -406.95697 0.29283853 0.43250532 0.31960853 0.12640175 -406.95697 0 63300 -406.95697 -406.95697 -0.073126893 -0.11018817 -0.023519098 -0.085673416 -406.95697 0 63400 -406.95697 -406.95697 -0.27590749 -0.42217687 -0.29109824 -0.11444735 -406.95697 0 63500 -406.95697 -406.95697 -0.13375802 -0.23440392 -0.034421825 -0.13244833 -406.95697 0 63600 -406.95697 -406.95697 -0.00074066753 -0.005136848 0.0087637312 -0.0058488858 -406.95697 0 63700 -406.95697 -406.95697 -0.00011451992 8.2129338e-06 -0.00016494955 -0.00018682314 -406.95697 0 63800 -406.95697 -406.95697 -5.6430246e-05 -0.00013189029 3.2502379e-05 -6.9902828e-05 -406.95697 0 63900 -406.95697 -406.95697 -4.9776187e-07 2.6732356e-06 1.3458457e-06 -5.5123669e-06 -406.95697 0 64000 -406.95697 -406.95697 -3.1630998e-07 -2.8107202e-07 -3.543649e-07 -3.1349304e-07 -406.95697 0 64006 -406.95697 -406.95697 -6.4329174e-08 -6.8273686e-08 -5.7880771e-08 -6.6833067e-08 -406.95697 0 Loop time of 0.739052 on 1 procs for 1147 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.954025151 -406.956971387 -406.956971387 Force two-norm initial, final = 0.790129 1.15139e-10 Force max component initial, final = 0.680251 5.85187e-11 Final line search alpha, max atom move = 1 5.85187e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58332 | 0.58332 | 0.58332 | 0.0 | 78.93 Neigh | 0.026435 | 0.026435 | 0.026435 | 0.0 | 3.58 Comm | 0.027968 | 0.027968 | 0.027968 | 0.0 | 3.78 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.04 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.17 Other | | 0.09979 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64006 -407.05648 -407.05648 -15.446073 643.02678 103.80685 -793.17186 -407.05648 0 64100 -407.05947 -407.05947 -6.1930911 5.3222903 -12.925732 -10.975832 -407.05947 0 64200 -407.05952 -407.05952 0.93110542 3.9326921 -2.1146912 0.97531536 -407.05952 0 64300 -407.05953 -407.05953 -0.62127868 0.15216764 -0.43547012 -1.5805336 -407.05953 0 64400 -407.05953 -407.05953 0.34174993 0.38842846 0.28385542 0.35296591 -407.05953 0 64500 -407.05953 -407.05953 -0.0053171187 -0.030856914 0.019363222 -0.004457664 -407.05953 0 64600 -407.05953 -407.05953 0.0060380242 0.006146284 -0.0012223584 0.013190147 -407.05953 0 64700 -407.05953 -407.05953 0.0064657362 -0.017981876 0.048232038 -0.010852954 -407.05953 0 64800 -407.05953 -407.05953 0.00067002555 0.0015075973 0.00012918803 0.00037329131 -407.05953 0 64893 -407.05953 -407.05953 -8.2494765e-06 -2.2383853e-05 -4.5077176e-05 4.2712599e-05 -407.05953 0 Loop time of 0.577501 on 1 procs for 887 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.056476538 -407.059525147 -407.059525147 Force two-norm initial, final = 0.904593 6.73932e-08 Force max component initial, final = 0.679986 3.86429e-08 Final line search alpha, max atom move = 1 3.86429e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45708 | 0.45708 | 0.45708 | 0.0 | 79.15 Neigh | 0.01723 | 0.01723 | 0.01723 | 0.0 | 2.98 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 3.68 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.17 Other | | 0.08085 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 64893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64893 -407.17969 -407.17969 183.39045 1027.7106 185.72087 -663.26009 -407.17969 0 64900 -407.18141 -407.18141 -95.352856 -173.75155 -29.61608 -82.690939 -407.18141 0 65000 -407.18202 -407.18202 -14.064494 21.017411 -43.343627 -19.867266 -407.18202 0 65100 -407.18205 -407.18205 -0.19146899 -1.3775581 -1.6057015 2.4088527 -407.18205 0 65200 -407.18205 -407.18205 2.6311813 3.0332781 2.4393827 2.4208832 -407.18205 0 65300 -407.18205 -407.18205 -0.0082049367 -0.029677078 0.0027192455 0.0023430221 -407.18205 0 65400 -407.18205 -407.18205 0.005638749 -0.0020842485 0.015550694 0.0034498018 -407.18205 0 65500 -407.18205 -407.18205 -0.00017004663 0.00076653985 -0.00029310448 -0.00098357527 -407.18205 0 65549 -407.18205 -407.18205 -1.048116e-06 -1.2797296e-05 6.4805846e-05 -5.5152899e-05 -407.18205 0 Loop time of 0.390174 on 1 procs for 656 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.179689673 -407.182053268 -407.182053268 Force two-norm initial, final = 1.07545 9.06744e-08 Force max component initial, final = 0.880945 5.55599e-08 Final line search alpha, max atom move = 1 5.55599e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29329 | 0.29329 | 0.29329 | 0.0 | 75.17 Neigh | 0.028304 | 0.028304 | 0.028304 | 0.0 | 7.25 Comm | 0.017162 | 0.017162 | 0.017162 | 0.0 | 4.40 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.04 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.21 Other | | 0.05046 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65549 -407.31624 -407.31624 463.82477 1548.0821 273.43042 -430.03819 -407.31624 0 65600 -407.31773 -407.31773 10.285177 -18.106852 30.32176 18.640621 -407.31773 0 65700 -407.31778 -407.31778 4.6519924 8.3767037 -2.452101 8.0313746 -407.31778 0 65800 -407.31779 -407.31779 0.28453607 0.22964342 0.23160953 0.39235526 -407.31779 0 65900 -407.31779 -407.31779 -0.35108351 -0.39214577 -0.4584905 -0.20261425 -407.31779 0 66000 -407.31779 -407.31779 -0.05882711 0.23374199 -0.15275358 -0.25746975 -407.31779 0 66100 -407.31779 -407.31779 0.0008059661 0.057567935 -0.010312896 -0.044837141 -407.31779 0 66200 -407.31779 -407.31779 0.0011413608 -0.0064756965 0.0023271492 0.0075726296 -407.31779 0 66258 -407.31779 -407.31779 -0.00048107592 0.019434073 -0.027523266 0.0066459654 -407.31779 0 Loop time of 0.454152 on 1 procs for 709 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.316236967 -407.317787209 -407.317787209 Force two-norm initial, final = 1.40245 3.1672e-05 Force max component initial, final = 1.32706 2.36044e-05 Final line search alpha, max atom move = 1 2.36044e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35106 | 0.35106 | 0.35106 | 0.0 | 77.30 Neigh | 0.01757 | 0.01757 | 0.01757 | 0.0 | 3.87 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 3.88 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.16 Other | | 0.06701 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3177 ave 3177 max 3177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66258 -407.45816 -407.45816 784.54565 2125.7747 354.95734 -127.0951 -407.45816 0 66300 -407.45941 -407.45941 12.551775 22.531146 19.718965 -4.5947866 -407.45941 0 66400 -407.45943 -407.45943 -0.66564868 -2.7177976 2.2262559 -1.5054043 -407.45943 0 66500 -407.45943 -407.45943 0.73193952 1.0991524 0.37089099 0.7257752 -407.45943 0 66600 -407.45943 -407.45943 0.21272207 -0.2943154 0.7699982 0.1624834 -407.45943 0 66700 -407.45943 -407.45943 -0.084706855 -0.071359314 0.042211301 -0.22497255 -407.45943 0 66800 -407.45943 -407.45943 -0.033463888 0.0081050331 -0.054513373 -0.053983325 -407.45943 0 66900 -407.45943 -407.45943 -0.0022375987 -0.00077174725 -0.0027945472 -0.0031465016 -407.45943 0 67000 -407.45943 -407.45943 6.1876439e-05 7.7229239e-05 5.4558383e-05 5.3841694e-05 -407.45943 0 67086 -407.45943 -407.45943 5.0954338e-09 -2.0063122e-08 3.2535337e-08 2.8140862e-09 -407.45943 0 Loop time of 0.49192 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.458164188 -407.459429219 -407.459429219 Force two-norm initial, final = 1.85216 2.95394e-10 Force max component initial, final = 1.82276 8.74204e-11 Final line search alpha, max atom move = 1 8.74204e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38914 | 0.38914 | 0.38914 | 0.0 | 79.11 Neigh | 0.011822 | 0.011822 | 0.011822 | 0.0 | 2.40 Comm | 0.020613 | 0.020613 | 0.020613 | 0.0 | 4.19 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.19 Other | | 0.06925 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67086 -407.5998 -407.5998 765.00419 2011.3776 362.00683 -78.371823 -407.5998 0 67100 -407.60079 -407.60079 17.152257 73.212446 21.769625 -43.5253 -407.60079 0 67200 -407.60081 -407.60081 -1.3679749 -4.3682383 1.689577 -1.4252634 -407.60081 0 67300 -407.60081 -407.60081 0.40190401 0.31372117 0.56223632 0.32975455 -407.60081 0 67400 -407.60081 -407.60081 0.028502293 0.022150696 0.047764391 0.015591793 -407.60081 0 67463 -407.60081 -407.60081 -0.00047948209 -0.0050687572 -0.0091678905 0.012798201 -407.60081 0 Loop time of 0.258829 on 1 procs for 377 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.599801849 -407.600807076 -407.600807076 Force two-norm initial, final = 1.7549 1.42251e-05 Force max component initial, final = 1.7256 1.09894e-05 Final line search alpha, max atom move = 1 1.09894e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21209 | 0.21209 | 0.21209 | 0.0 | 81.94 Neigh | 0.0087795 | 0.0087795 | 0.0087795 | 0.0 | 3.39 Comm | 0.0089927 | 0.0089927 | 0.0089927 | 0.0 | 3.47 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.18 Other | | 0.02844 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 67463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67463 -407.7312 -407.7312 -3.4562396 407.0939 231.17269 -648.63531 -407.7312 0 67500 -407.73483 -407.73483 -1.8573257 -22.800495 -19.216905 36.445424 -407.73483 0 67600 -407.73507 -407.73507 29.735165 36.747487 17.984759 34.473251 -407.73507 0 67700 -407.7351 -407.7351 -1.8330211 -1.1916801 -3.6118485 -0.69553453 -407.7351 0 67800 -407.73511 -407.73511 0.069379149 1.3359971 0.23710337 -1.364963 -407.73511 0 67900 -407.73512 -407.73512 -0.22428934 -0.93760119 -0.42376582 0.68849898 -407.73512 0 68000 -407.73512 -407.73512 0.073524469 0.10668137 0.031244351 0.082647683 -407.73512 0 68100 -407.73512 -407.73512 0.064897187 0.023648923 0.077687253 0.093355386 -407.73512 0 68200 -407.73512 -407.73512 -0.014796328 -0.021392114 -0.0074852559 -0.015511613 -407.73512 0 68300 -407.73512 -407.73512 -2.2247359e-05 -3.0721707e-05 -2.6022791e-05 -9.9975805e-06 -407.73512 0 68337 -407.73512 -407.73512 9.0732254e-07 5.6558773e-07 1.4580511e-06 6.9832881e-07 -407.73512 0 Loop time of 0.838743 on 1 procs for 874 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.731196846 -407.735116485 -407.735116485 Force two-norm initial, final = 0.725682 2.48729e-09 Force max component initial, final = 0.556774 1.25147e-09 Final line search alpha, max atom move = 1 1.25147e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61418 | 0.61418 | 0.61418 | 0.0 | 73.23 Neigh | 0.073793 | 0.073793 | 0.073793 | 0.0 | 8.80 Comm | 0.047558 | 0.047558 | 0.047558 | 0.0 | 5.67 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.10 Other | | 0.1022 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 122 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68337 -407.84907 -407.84907 -886.00687 -1456.4065 100.07323 -1301.6873 -407.84907 0 68400 -407.85801 -407.85801 -68.867344 -115.89764 6.3620342 -97.066422 -407.85801 0 68500 -407.85822 -407.85822 15.502401 18.652353 19.540612 8.3142389 -407.85822 0 68600 -407.85823 -407.85823 2.6793119 3.0554189 5.9641926 -0.98167584 -407.85823 0 68700 -407.85823 -407.85823 -0.020545724 -0.078649643 -0.012434029 0.0294465 -407.85823 0 68800 -407.85823 -407.85823 -0.11157308 -0.12448386 0.0079370484 -0.21817242 -407.85823 0 68900 -407.85823 -407.85823 0.071664443 0.14327416 0.045645932 0.026073234 -407.85823 0 69000 -407.85823 -407.85823 0.0060074835 -0.034681473 0.071306908 -0.018602984 -407.85823 0 69100 -407.85823 -407.85823 -0.00071638613 0.0073194984 0.0026567964 -0.012125453 -407.85823 0 69200 -407.85823 -407.85823 -0.00049073472 -0.0015229427 -0.00057040254 0.00062114113 -407.85823 0 69300 -407.85823 -407.85823 -9.874571e-06 4.96089e-06 -5.5107102e-06 -2.9073893e-05 -407.85823 0 69315 -407.85823 -407.85823 5.0571194e-06 2.0896328e-06 3.5390364e-06 9.5426892e-06 -407.85823 0 Loop time of 0.569018 on 1 procs for 978 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.849074001 -407.858232302 -407.858232302 Force two-norm initial, final = 1.71766 1.05471e-08 Force max component initial, final = 1.25013 8.18959e-09 Final line search alpha, max atom move = 1 8.18959e-09 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.439 | 0.439 | 0.439 | 0.0 | 77.15 Neigh | 0.038396 | 0.038396 | 0.038396 | 0.0 | 6.75 Comm | 0.023485 | 0.023485 | 0.023485 | 0.0 | 4.13 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.16 Other | | 0.06702 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9357 Ave neighs/atom = 80.6638 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69315 -407.95443 -407.95443 -1077.8572 -1986.5113 108.0092 -1355.0694 -407.95443 0 69400 -407.9644 -407.9644 -26.178411 -44.209464 8.5933152 -42.919083 -407.9644 0 69500 -407.96452 -407.96452 -3.717499 -12.286569 2.6231813 -1.4891098 -407.96452 0 69600 -407.96452 -407.96452 2.4105045 4.3185816 2.3143538 0.59857788 -407.96452 0 69700 -407.96452 -407.96452 -3.5698541 0.35038305 -4.9801495 -6.079796 -407.96452 0 69800 -407.96452 -407.96452 0.0018448419 -0.003795156 0.0075172037 0.001812478 -407.96452 0 69900 -407.96452 -407.96452 0.00035671287 0.00014476376 0.00035497726 0.00057039758 -407.96452 0 69944 -407.96452 -407.96452 7.2377904e-05 0.00026741577 3.4545061e-05 -8.4827123e-05 -407.96452 0 Loop time of 0.725903 on 1 procs for 629 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.954430391 -407.964524156 -407.964524156 Force two-norm initial, final = 2.09962 3.23995e-07 Force max component initial, final = 1.70409 2.29434e-07 Final line search alpha, max atom move = 1 2.29434e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56346 | 0.56346 | 0.56346 | 0.0 | 77.62 Neigh | 0.069424 | 0.069424 | 0.069424 | 0.0 | 9.56 Comm | 0.027492 | 0.027492 | 0.027492 | 0.0 | 3.79 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.09 Other | | 0.06479 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69944 -408.03657 -408.03657 -835.0491 -1666.0217 188.93926 -1028.0648 -408.03657 0 70000 -408.04263 -408.04263 -9.4835911 5.677713 -7.7243464 -26.40414 -408.04263 0 70100 -408.04276 -408.04276 0.78174985 2.7941288 5.856052 -6.3049313 -408.04276 0 70200 -408.04277 -408.04277 -0.22645051 -0.59489639 -0.64722279 0.56276766 -408.04277 0 70300 -408.04277 -408.04277 0.16896242 -0.70500401 0.28647267 0.9254186 -408.04277 0 70400 -408.04277 -408.04277 0.013769308 0.020598807 0.015180774 0.0055283441 -408.04277 0 70500 -408.04277 -408.04277 0.00029160634 0.00099104412 0.00049072827 -0.00060695337 -408.04277 0 70550 -408.04277 -408.04277 -2.4814298e-06 -4.4217822e-06 -1.0553317e-05 7.53081e-06 -408.04277 0 Loop time of 0.428219 on 1 procs for 606 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.036573224 -408.042767526 -408.042767526 Force two-norm initial, final = 1.71181 1.76885e-08 Force max component initial, final = 1.42814 9.0367e-09 Final line search alpha, max atom move = 1 9.0367e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33925 | 0.33925 | 0.33925 | 0.0 | 79.22 Neigh | 0.02404 | 0.02404 | 0.02404 | 0.0 | 5.61 Comm | 0.013564 | 0.013564 | 0.013564 | 0.0 | 3.17 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.13 Other | | 0.05069 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70550 -408.08531 -408.08531 -521.68145 -1204.4528 282.29367 -642.88521 -408.08531 0 70600 -408.08797 -408.08797 -13.236505 -23.060468 -27.477376 10.82833 -408.08797 0 70700 -408.08807 -408.08807 3.9449635 9.0469184 -8.5963832 11.384355 -408.08807 0 70800 -408.08808 -408.08808 -0.5252235 -0.2955578 -0.34230876 -0.93780395 -408.08808 0 70900 -408.08808 -408.08808 0.81762384 2.0264495 1.2666142 -0.84019224 -408.08808 0 71000 -408.08808 -408.08808 -0.81625188 -1.7730601 0.1456894 -0.82138498 -408.08808 0 71100 -408.08808 -408.08808 -2.1798688e-05 -0.00020214012 0.00014495298 -8.208921e-06 -408.08808 0 71200 -408.08808 -408.08808 -2.7498878e-06 6.1372524e-06 -5.4452631e-06 -8.9416526e-06 -408.08808 0 71300 -408.08808 -408.08808 -5.6730155e-09 2.6249727e-08 1.6389161e-08 -5.9657934e-08 -408.08808 0 71336 -408.08808 -408.08808 1.738136e-09 -2.1120439e-10 -2.5575758e-10 5.68137e-09 -408.08808 0 Loop time of 0.400421 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.085305666 -408.088083348 -408.088083348 Force two-norm initial, final = 1.2099 6.35001e-12 Force max component initial, final = 1.03192 4.86676e-12 Final line search alpha, max atom move = 1 4.86676e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30366 | 0.30366 | 0.30366 | 0.0 | 75.84 Neigh | 0.02853 | 0.02853 | 0.02853 | 0.0 | 7.13 Comm | 0.017503 | 0.017503 | 0.017503 | 0.0 | 4.37 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.04 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.18 Other | | 0.04983 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71336 -408.10144 -408.10144 -154.99226 -683.51904 401.92761 -183.38536 -408.10144 0 71400 -408.10223 -408.10223 0.86369004 7.6899607 -20.088898 14.990007 -408.10223 0 71500 -408.10224 -408.10224 4.4900908 7.0574281 2.380114 4.0327303 -408.10224 0 71600 -408.10225 -408.10225 0.73283073 1.1334671 0.39133229 0.67369277 -408.10225 0 71700 -408.10225 -408.10225 -0.0011102319 -9.8413656e-05 -0.0046476028 0.0014153207 -408.10225 0 71775 -408.10225 -408.10225 0.014786597 0.020257483 0.0055809126 0.018521395 -408.10225 0 Loop time of 0.211971 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.101441243 -408.102248988 -408.102248988 Force two-norm initial, final = 0.703397 2.42072e-05 Force max component initial, final = 0.585409 1.73561e-05 Final line search alpha, max atom move = 1 1.73561e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16255 | 0.16255 | 0.16255 | 0.0 | 76.68 Neigh | 0.014186 | 0.014186 | 0.014186 | 0.0 | 6.69 Comm | 0.0090137 | 0.0090137 | 0.0090137 | 0.0 | 4.25 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.18 Other | | 0.02578 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71775 -408.0889 -408.0889 160.46821 74.198014 198.69668 208.50995 -408.0889 0 71800 -408.08909 -408.08909 -5.269055 0.33670291 -6.3956628 -9.7482052 -408.08909 0 71900 -408.0891 -408.0891 -1.1232445 -2.7110112 0.44532049 -1.104043 -408.0891 0 72000 -408.0891 -408.0891 -0.19753122 -0.62397603 -1.3735821 1.4049644 -408.0891 0 72100 -408.08911 -408.08911 0.129962 -0.38362361 0.3992837 0.3742259 -408.08911 0 72200 -408.08911 -408.08911 -0.0052265149 0.032248738 -0.0039892232 -0.043939059 -408.08911 0 72300 -408.08911 -408.08911 -2.0692916e-05 -2.1188949e-05 -1.1787147e-05 -2.9102652e-05 -408.08911 0 72400 -408.08911 -408.08911 -6.3271143e-06 -1.6390429e-05 -1.9061322e-06 -6.8478136e-07 -408.08911 0 72500 -408.08911 -408.08911 -1.2836285e-08 6.6921395e-08 1.6796475e-08 -1.2222673e-07 -408.08911 0 72600 -408.08911 -408.08911 -5.1452863e-09 -7.5512195e-09 -6.1605439e-11 -7.823034e-09 -408.08911 0 72680 -408.08911 -408.08911 5.9136813e-10 2.4138249e-09 1.6559905e-11 -6.5628042e-10 -408.08911 0 Loop time of 0.456573 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.088902518 -408.08910505 -408.08910505 Force two-norm initial, final = 0.260841 2.66499e-12 Force max component initial, final = 0.178564 2.06743e-12 Final line search alpha, max atom move = 1 2.06743e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3637 | 0.3637 | 0.3637 | 0.0 | 79.66 Neigh | 0.012228 | 0.012228 | 0.012228 | 0.0 | 2.68 Comm | 0.019066 | 0.019066 | 0.019066 | 0.0 | 4.18 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.04 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.19 Other | | 0.06054 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72680 -408.07357 -408.07357 208.50783 -282.56786 632.05758 276.03378 -408.07357 0 72700 -408.0741 -408.0741 4.3661402 10.443138 -1.1261467 3.7814291 -408.0741 0 72747 -408.07414 -408.07414 -1.9418527 -3.9228577 6.6665049 -8.5692053 -408.07414 0 Loop time of 0.0440619 on 1 procs for 67 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 = -408.073571252 -408.074140397 -408.074140397 Force two-norm initial, final = 0.643723 0.0102612 Force max component initial, final = 0.54134 0.00733976 Final line search alpha, max atom move = 6.10352e-05 4.47983e-07 Iterations, force evaluations = 67 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028802 | 0.028802 | 0.028802 | 0.0 | 65.37 Neigh | 0.0083771 | 0.0083771 | 0.0083771 | 0.0 | 19.01 Comm | 0.002146 | 0.002146 | 0.002146 | 0.0 | 4.87 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.15 Other | | 0.004653 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72747 -408.03521 -408.03521 376.39593 -141.11205 776.81372 493.48611 -408.03521 0 72800 -408.0364 -408.0364 0.84788387 -3.0093432 0.61009661 4.9428982 -408.0364 0 72900 -408.03645 -408.03645 1.4951158 2.518018 2.093968 -0.12663862 -408.03645 0 73000 -408.03646 -408.03646 -0.54104485 -0.42823575 -0.86035472 -0.33454407 -408.03646 0 73100 -408.03646 -408.03646 0.5520055 -1.9892116 0.64520948 3.0000186 -408.03646 0 73200 -408.03646 -408.03646 0.002094696 0.0072354612 -0.00069171706 -0.00025965596 -408.03646 0 73300 -408.03646 -408.03646 0.0036687824 0.0022967166 0.0053711991 0.0033384314 -408.03646 0 73400 -408.03646 -408.03646 4.6144594e-06 4.2090432e-06 -1.3363148e-05 2.2997483e-05 -408.03646 0 73500 -408.03646 -408.03646 6.1180193e-07 2.4489728e-07 3.7042588e-07 1.2200826e-06 -408.03646 0 73553 -408.03646 -408.03646 -1.841577e-08 -4.5790429e-08 -2.9727454e-07 2.8781766e-07 -408.03646 0 Loop time of 0.37981 on 1 procs for 806 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.035214692 -408.036458977 -408.036458977 Force two-norm initial, final = 0.808154 3.59108e-10 Force max component initial, final = 0.665415 2.54602e-10 Final line search alpha, max atom move = 1 2.54602e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29872 | 0.29872 | 0.29872 | 0.0 | 78.65 Neigh | 0.014006 | 0.014006 | 0.014006 | 0.0 | 3.69 Comm | 0.016303 | 0.016303 | 0.016303 | 0.0 | 4.29 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.04 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.19 Other | | 0.04993 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73553 -407.97748 -407.97748 541.37982 -15.463642 932.97302 706.63009 -407.97748 0 73600 -407.97949 -407.97949 19.388318 2.3159401 11.979602 43.869412 -407.97949 0 73700 -407.97955 -407.97955 -0.20070683 -3.6594118 1.7358745 1.3214168 -407.97955 0 73800 -407.97955 -407.97955 -0.080245311 0.037312817 -0.0093661667 -0.26868258 -407.97955 0 73900 -407.97955 -407.97955 -0.14063286 -0.33893097 0.17908241 -0.26205002 -407.97955 0 74000 -407.97955 -407.97955 -0.00075976885 -0.0008068266 -0.00082032308 -0.00065215688 -407.97955 0 74001 -407.97955 -407.97955 6.5238905e-05 7.9965734e-05 9.1441795e-05 2.4309186e-05 -407.97955 0 Loop time of 0.25223 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.977479307 -407.979551258 -407.979551258 Force two-norm initial, final = 1.01822 3.55454e-07 Force max component initial, final = 0.799375 1.0919e-07 Final line search alpha, max atom move = 1 1.0919e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18574 | 0.18574 | 0.18574 | 0.0 | 73.64 Neigh | 0.022168 | 0.022168 | 0.022168 | 0.0 | 8.79 Comm | 0.011597 | 0.011597 | 0.011597 | 0.0 | 4.60 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.05 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.19 Other | | 0.03213 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74001 -407.90551 -407.90551 645.15273 67.744926 1037.5574 830.15585 -407.90551 0 74100 -407.90828 -407.90828 -8.2768315 -6.5594578 -9.7705953 -8.5004414 -407.90828 0 74200 -407.90831 -407.90831 2.0369074 2.2441136 2.6874306 1.1791781 -407.90831 0 74300 -407.90831 -407.90831 0.49349547 1.6458542 1.7761275 -1.9414953 -407.90831 0 74400 -407.90831 -407.90831 -0.83458437 -1.0111954 -0.3753623 -1.1171954 -407.90831 0 74500 -407.90831 -407.90831 0.24944637 0.24523142 0.13942318 0.3636845 -407.90831 0 74600 -407.90831 -407.90831 -0.0002429026 -0.078385051 -0.079917953 0.1575743 -407.90831 0 74700 -407.90831 -407.90831 0.022328473 -0.0036997344 -0.087241829 0.15792698 -407.90831 0 74800 -407.90831 -407.90831 0.00015343531 0.0027099576 -0.00035940926 -0.0018902424 -407.90831 0 74836 -407.90831 -407.90831 -1.5369426e-05 0.0010424861 -0.0033253099 0.0022367155 -407.90831 0 Loop time of 0.412583 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.905511178 -407.908308942 -407.908308942 Force two-norm initial, final = 1.1582 3.57476e-06 Force max component initial, final = 0.88929 2.85006e-06 Final line search alpha, max atom move = 1 2.85006e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31762 | 0.31762 | 0.31762 | 0.0 | 76.98 Neigh | 0.022088 | 0.022088 | 0.022088 | 0.0 | 5.35 Comm | 0.018176 | 0.018176 | 0.018176 | 0.0 | 4.41 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.04 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.19 Other | | 0.05376 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74836 -407.82855 -407.82855 617.3195 43.760604 991.84527 816.35261 -407.82855 0 74900 -407.83131 -407.83131 17.782959 11.81123 -7.7258191 49.263465 -407.83131 0 75000 -407.83136 -407.83136 1.2129841 1.9620697 0.18603464 1.490848 -407.83136 0 75100 -407.83136 -407.83136 1.3883262 0.46396552 1.1603778 2.5406352 -407.83136 0 75200 -407.83136 -407.83136 -0.0027550945 -0.059498552 -0.030603274 0.081836542 -407.83136 0 75300 -407.83136 -407.83136 -0.022054172 -0.0082342268 -0.037644648 -0.020283642 -407.83136 0 75400 -407.83136 -407.83136 -0.0002308868 0.00040018209 -0.00053338566 -0.00055945685 -407.83136 0 75500 -407.83136 -407.83136 -0.00093108796 -0.0006604816 6.3754687e-05 -0.002196537 -407.83136 0 75600 -407.83136 -407.83136 1.595273e-07 1.5759043e-07 1.4699641e-07 1.7399504e-07 -407.83136 0 75700 -407.83136 -407.83136 5.3588643e-09 9.0991289e-09 5.4213503e-09 1.5561137e-09 -407.83136 0 75800 -407.83136 -407.83136 1.1256624e-08 2.0630632e-08 3.0863088e-08 -1.7723847e-08 -407.83136 0 75900 -407.83136 -407.83136 3.7032546e-10 9.644988e-11 4.5930979e-10 5.5521672e-10 -407.83136 0 75914 -407.83136 -407.83136 1.3890352e-10 1.1786557e-09 2.5540938e-10 -1.0173545e-09 -407.83136 0 Loop time of 0.508803 on 1 procs for 1078 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.828546197 -407.83135954 -407.83135954 Force two-norm initial, final = 1.11931 2.04135e-12 Force max component initial, final = 0.850474 1.0113e-12 Final line search alpha, max atom move = 1 1.0113e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40125 | 0.40125 | 0.40125 | 0.0 | 78.86 Neigh | 0.019354 | 0.019354 | 0.019354 | 0.0 | 3.80 Comm | 0.021371 | 0.021371 | 0.021371 | 0.0 | 4.20 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.04 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.18 Other | | 0.06574 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75914 -407.75848 -407.75848 517.66479 -5.9756198 847.12153 711.84848 -407.75848 0 76000 -407.76072 -407.76072 -31.867674 -12.069655 -63.075202 -20.458165 -407.76072 0 76100 -407.76076 -407.76076 -0.066817031 -0.31033035 0.97771613 -0.86783688 -407.76076 0 76200 -407.76076 -407.76076 -0.012110236 0.024399352 -0.027040824 -0.033689237 -407.76076 0 76300 -407.76076 -407.76076 1.8552085e-06 -1.2600116e-05 -6.3722157e-06 2.4537957e-05 -407.76076 0 76400 -407.76076 -407.76076 1.2037831e-09 4.5762506e-09 -5.4526331e-09 4.4877317e-09 -407.76076 0 76406 -407.76076 -407.76076 -2.7725263e-08 -8.9811898e-08 1.471089e-08 -8.0747796e-09 -407.76076 0 Loop time of 0.252887 on 1 procs for 492 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.758480755 -407.760758741 -407.760758741 Force two-norm initial, final = 0.963469 7.87963e-11 Force max component initial, final = 0.726702 7.70896e-11 Final line search alpha, max atom move = 1 7.70896e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18677 | 0.18677 | 0.18677 | 0.0 | 73.86 Neigh | 0.018093 | 0.018093 | 0.018093 | 0.0 | 7.15 Comm | 0.010189 | 0.010189 | 0.010189 | 0.0 | 4.03 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.16 Other | | 0.03734 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76406 -407.70763 -407.70763 423.67939 18.148456 669.43711 583.45259 -407.70763 0 76500 -407.70924 -407.70924 -3.2522003 -4.6287057 -6.0008339 0.87293865 -407.70924 0 76600 -407.70925 -407.70925 1.4129051 1.4117061 1.6559243 1.171085 -407.70925 0 76700 -407.70925 -407.70925 0.2235028 0.14145193 0.21301109 0.31604538 -407.70925 0 76800 -407.70925 -407.70925 0.23810861 0.12339965 0.82917576 -0.23824958 -407.70925 0 76900 -407.70925 -407.70925 0.04314612 0.0052339582 -0.078780436 0.20298484 -407.70925 0 77000 -407.70925 -407.70925 -0.011866816 -0.033535131 0.033533651 -0.035598968 -407.70925 0 77100 -407.70925 -407.70925 0.00022947778 -0.013524816 0.037566238 -0.023352989 -407.70925 0 77200 -407.70925 -407.70925 5.4398468e-06 1.4969392e-05 1.3037574e-05 -1.1687426e-05 -407.70925 0 77300 -407.70925 -407.70925 7.6006508e-07 -2.7661865e-06 -4.1050145e-07 5.4568832e-06 -407.70925 0 77400 -407.70925 -407.70925 1.8049284e-08 1.7171761e-08 1.7958483e-08 1.9017607e-08 -407.70925 0 77417 -407.70925 -407.70925 -2.0451309e-09 -2.5316724e-10 -3.8328764e-09 -2.0493492e-09 -407.70925 0 Loop time of 0.50049 on 1 procs for 1011 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.707633188 -407.709250465 -407.709250465 Force two-norm initial, final = 0.773317 4.4414e-12 Force max component initial, final = 0.574518 3.28972e-12 Final line search alpha, max atom move = 1 3.28972e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39297 | 0.39297 | 0.39297 | 0.0 | 78.52 Neigh | 0.02654 | 0.02654 | 0.02654 | 0.0 | 5.30 Comm | 0.019664 | 0.019664 | 0.019664 | 0.0 | 3.93 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.04 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.17 Other | | 0.06029 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77417 -407.68535 -407.68535 239.89843 27.358292 331.58984 360.74714 -407.68535 0 77500 -407.68603 -407.68603 -1.1178434 4.113217 -3.6783355 -3.7884116 -407.68603 0 77600 -407.68605 -407.68605 0.58192107 -6.6969629 0.059025017 8.3837011 -407.68605 0 77700 -407.68605 -407.68605 0.38783492 0.6031635 0.30376829 0.25657295 -407.68605 0 77800 -407.68605 -407.68605 0.49103555 1.1858419 -0.47940542 0.76667021 -407.68605 0 77900 -407.68605 -407.68605 -0.25367874 -0.25860041 -0.16988687 -0.33254896 -407.68605 0 78000 -407.68605 -407.68605 -0.09569145 -0.1786135 -0.013951627 -0.094509228 -407.68605 0 78100 -407.68605 -407.68605 -0.033898442 -0.024252832 -0.075912172 -0.0015303225 -407.68605 0 78200 -407.68605 -407.68605 0.0012474846 -0.0024470444 0.00016289193 0.0060266063 -407.68605 0 78300 -407.68605 -407.68605 0.0002710372 0.00050106416 5.9203921e-05 0.00025284353 -407.68605 0 78329 -407.68605 -407.68605 -0.00010180365 -5.7329258e-05 -0.00013382955 -0.00011425214 -407.68605 0 Loop time of 0.461352 on 1 procs for 912 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.685345264 -407.686054105 -407.686054105 Force two-norm initial, final = 0.429229 1.59063e-07 Force max component initial, final = 0.309715 1.1491e-07 Final line search alpha, max atom move = 1 1.1491e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36358 | 0.36358 | 0.36358 | 0.0 | 78.81 Neigh | 0.016775 | 0.016775 | 0.016775 | 0.0 | 3.64 Comm | 0.019741 | 0.019741 | 0.019741 | 0.0 | 4.28 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.04 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.19 Other | | 0.0602 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78329 -407.69431 -407.69431 -48.153078 -29.76446 -158.68023 43.985454 -407.69431 0 78400 -407.69455 -407.69455 -40.513344 -62.072811 -5.1763229 -54.290898 -407.69455 0 78500 -407.69456 -407.69456 -0.093268787 -0.16002433 -0.21893292 0.099150895 -407.69456 0 78600 -407.69456 -407.69456 -1.0991756 -1.3075423 -0.9648298 -1.0251546 -407.69456 0 78700 -407.69456 -407.69456 1.320532 1.7816201 -0.94258217 3.1225581 -407.69456 0 78800 -407.69456 -407.69456 0.037917184 -0.033838621 0.060644193 0.086945981 -407.69456 0 78900 -407.69456 -407.69456 0.10745009 0.022055146 0.22656147 0.073733666 -407.69456 0 79000 -407.69456 -407.69456 0.026505175 0.072267319 -0.0055782992 0.012826506 -407.69456 0 79090 -407.69456 -407.69456 0.010347936 0.014395081 -0.079928199 0.096576924 -407.69456 0 Loop time of 0.397987 on 1 procs for 761 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.694307871 -407.694560055 -407.694560055 Force two-norm initial, final = 0.153937 0.000111973 Force max component initial, final = 0.136264 8.29265e-05 Final line search alpha, max atom move = 1 8.29265e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3166 | 0.3166 | 0.3166 | 0.0 | 79.55 Neigh | 0.014864 | 0.014864 | 0.014864 | 0.0 | 3.73 Comm | 0.016134 | 0.016134 | 0.016134 | 0.0 | 4.05 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.04 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.18 Other | | 0.0495 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79090 -407.73179 -407.73179 -301.61052 -83.577879 -587.25632 -233.99735 -407.73179 0 79100 -407.73241 -407.73241 -22.823522 -78.889183 -63.509701 73.928317 -407.73241 0 79200 -407.73255 -407.73255 -4.7232616 3.9701264 -7.3843668 -10.755545 -407.73255 0 79300 -407.73255 -407.73255 1.2006224 0.60207494 1.6751919 1.3246002 -407.73255 0 79400 -407.73255 -407.73255 0.44252365 0.33595299 0.17939162 0.81222634 -407.73255 0 79500 -407.73255 -407.73255 0.082073265 0.14543938 0.095306904 0.005473508 -407.73255 0 79600 -407.73255 -407.73255 0.037546162 0.108633 0.096152286 -0.092146801 -407.73255 0 79700 -407.73255 -407.73255 0.0020087988 0.017977358 0.0059487365 -0.017899698 -407.73255 0 79800 -407.73255 -407.73255 1.2346958e-05 1.688339e-05 1.2547596e-05 7.6098875e-06 -407.73255 0 79822 -407.73255 -407.73255 2.312517e-07 3.8543044e-07 4.2188329e-07 -1.1355864e-07 -407.73255 0 Loop time of 0.363136 on 1 procs for 732 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.731785323 -407.732552454 -407.732552454 Force two-norm initial, final = 0.557472 7.97158e-09 Force max component initial, final = 0.504275 1.98699e-09 Final line search alpha, max atom move = 1 1.98699e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28072 | 0.28072 | 0.28072 | 0.0 | 77.31 Neigh | 0.011015 | 0.011015 | 0.011015 | 0.0 | 3.03 Comm | 0.015068 | 0.015068 | 0.015068 | 0.0 | 4.15 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.04 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.18 Other | | 0.05553 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 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 : 79822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79822 -407.79076 -407.79076 -454.34051 -106.45047 -846.98769 -409.58336 -407.79076 0 79900 -407.79221 -407.79221 6.088741 7.8839212 7.5960449 2.7862568 -407.79221 0 80000 -407.79222 -407.79222 -0.40274683 -0.81330251 -0.46694982 0.072011832 -407.79222 0 80100 -407.79222 -407.79222 -0.16379366 0.30757228 -0.4615346 -0.33741866 -407.79222 0 80200 -407.79222 -407.79222 0.80804026 1.2102315 0.74315988 0.47072935 -407.79222 0 80300 -407.79222 -407.79222 0.007055791 0.016783792 -0.010465615 0.014849197 -407.79222 0 80400 -407.79222 -407.79222 0.022215455 0.024458366 0.022412112 0.019775888 -407.79222 0 80500 -407.79222 -407.79222 0.00029429651 0.0020630568 -0.00060621077 -0.00057395648 -407.79222 0 80563 -407.79222 -407.79222 -1.6824426e-06 -2.3223896e-06 2.1043671e-07 -2.935375e-06 -407.79222 0 Loop time of 0.402704 on 1 procs for 741 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.790761879 -407.792217825 -407.792217825 Force two-norm initial, final = 0.826303 8.90569e-08 Force max component initial, final = 0.727119 2.26145e-08 Final line search alpha, max atom move = 1 2.26145e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3159 | 0.3159 | 0.3159 | 0.0 | 78.44 Neigh | 0.0092764 | 0.0092764 | 0.0092764 | 0.0 | 2.30 Comm | 0.016074 | 0.016074 | 0.016074 | 0.0 | 3.99 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.03 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.18 Other | | 0.0606 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 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 : 80563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80563 -407.85959 -407.85959 -548.73086 -142.52694 -989.60794 -514.05769 -407.85959 0 80600 -407.86148 -407.86148 31.13994 -1.7199362 20.567367 74.572388 -407.86148 0 80700 -407.86151 -407.86151 0.48458837 0.96106166 1.288002 -0.7952986 -407.86151 0 80800 -407.86151 -407.86151 -0.077856863 -0.59259952 0.79207661 -0.43304768 -407.86151 0 80900 -407.86151 -407.86151 -0.00020895611 0.0015099733 0.00015496714 -0.0022918088 -407.86151 0 81000 -407.86151 -407.86151 5.7620256e-05 -1.2496427e-05 0.00018088904 4.4681557e-06 -407.86151 0 81100 -407.86151 -407.86151 1.4427503e-08 -1.1428306e-08 3.5929565e-08 1.8781249e-08 -407.86151 0 81191 -407.86151 -407.86151 1.7739298e-09 2.9091453e-09 -3.170743e-11 2.4443517e-09 -407.86151 0 Loop time of 0.31089 on 1 procs for 628 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.859592078 -407.861509538 -407.861509538 Force two-norm initial, final = 0.981043 3.65318e-12 Force max component initial, final = 0.849261 2.4953e-12 Final line search alpha, max atom move = 1 2.4953e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23373 | 0.23373 | 0.23373 | 0.0 | 75.18 Neigh | 0.011353 | 0.011353 | 0.011353 | 0.0 | 3.65 Comm | 0.021135 | 0.021135 | 0.021135 | 0.0 | 6.80 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.18 Other | | 0.04401 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9386 Ave neighs/atom = 80.9138 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81191 -407.92621 -407.92621 -573.0385 -146.47396 -1029.0816 -543.55992 -407.92621 0 81200 -407.92795 -407.92795 32.850483 29.977633 27.270511 41.303304 -407.92795 0 81300 -407.92817 -407.92817 0.501914 0.16004605 0.60253754 0.7431584 -407.92817 0 81400 -407.92817 -407.92817 -0.017369915 0.00017801483 -0.01305446 -0.039233298 -407.92817 0 81500 -407.92817 -407.92817 0.0015018323 -0.092564685 0.027894213 0.069175969 -407.92817 0 81600 -407.92817 -407.92817 0.0013124836 -0.0010348711 0.00063368063 0.0043386414 -407.92817 0 81657 -407.92817 -407.92817 -0.00064522884 0.0032156383 -0.0047107817 -0.00044054313 -407.92817 0 Loop time of 0.252909 on 1 procs for 466 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.926210637 -407.928171349 -407.928171349 Force two-norm initial, final = 1.02285 5.84358e-06 Force max component initial, final = 0.882806 4.04173e-06 Final line search alpha, max atom move = 1 4.04173e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19335 | 0.19335 | 0.19335 | 0.0 | 76.45 Neigh | 0.011006 | 0.011006 | 0.011006 | 0.0 | 4.35 Comm | 0.0097394 | 0.0097394 | 0.0097394 | 0.0 | 3.85 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.04 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.17 Other | | 0.03828 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 81657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81657 -407.98185 -407.98185 -479.80007 -48.085886 -924.81404 -466.50029 -407.98185 0 81700 -407.9833 -407.9833 -8.3673572 -17.29833 -17.980978 10.177236 -407.9833 0 81800 -407.98332 -407.98332 -0.4769911 1.1223749 -1.054492 -1.4988562 -407.98332 0 81900 -407.98332 -407.98332 0.47408676 -0.27723589 1.0949654 0.60453074 -407.98332 0 82000 -407.98332 -407.98332 0.4515465 -0.64873887 0.81429215 1.1890862 -407.98332 0 82100 -407.98332 -407.98332 0.0089968742 -0.052839708 0.055695217 0.024135114 -407.98332 0 82200 -407.98332 -407.98332 -0.11107132 -0.12419589 -0.12354811 -0.085469969 -407.98332 0 82228 -407.98332 -407.98332 6.3146394e-05 -0.001079512 -0.0018987978 0.003167749 -407.98332 0 Loop time of 0.281357 on 1 procs for 571 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.981852406 -407.983324493 -407.983324493 Force two-norm initial, final = 0.903299 4.35396e-06 Force max component initial, final = 0.793066 2.71568e-06 Final line search alpha, max atom move = 1 2.71568e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22727 | 0.22727 | 0.22727 | 0.0 | 80.78 Neigh | 0.0068016 | 0.0068016 | 0.0068016 | 0.0 | 2.42 Comm | 0.011351 | 0.011351 | 0.011351 | 0.0 | 4.03 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.05 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.18 Other | | 0.03529 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 82228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82228 -408.02133 -408.02133 -332.41834 93.774348 -751.74929 -339.2801 -408.02133 0 82300 -408.02216 -408.02216 -1.3751501 -0.81118238 -0.84492116 -2.4693469 -408.02216 0 82400 -408.02217 -408.02217 -0.71967799 -0.39057964 -1.4848052 -0.28364909 -408.02217 0 82500 -408.02217 -408.02217 -0.13099971 0.16651663 -0.072231583 -0.48728418 -408.02217 0 82600 -408.02217 -408.02217 -0.42275414 -0.98310838 -0.11005043 -0.17510361 -408.02217 0 82700 -408.02217 -408.02217 -0.025621287 0.0011061743 0.0036783403 -0.081648375 -408.02217 0 82800 -408.02217 -408.02217 -0.00012150295 -0.00010477431 -0.00016519346 -9.4541073e-05 -408.02217 0 82900 -408.02217 -408.02217 -4.4937938e-06 5.1840698e-07 8.5913677e-06 -2.2591156e-05 -408.02217 0 82976 -408.02217 -408.02217 -7.5809099e-08 -2.8942184e-06 2.5687693e-06 9.802178e-08 -408.02217 0 Loop time of 0.393814 on 1 procs for 748 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.021329148 -408.022165914 -408.022165914 Force two-norm initial, final = 0.721126 3.43113e-09 Force max component initial, final = 0.644459 2.48005e-09 Final line search alpha, max atom move = 1 2.48005e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32648 | 0.32648 | 0.32648 | 0.0 | 82.90 Neigh | 0.0057709 | 0.0057709 | 0.0057709 | 0.0 | 1.47 Comm | 0.014746 | 0.014746 | 0.014746 | 0.0 | 3.74 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.04 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.17 Other | | 0.04602 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82976 -408.04138 -408.04138 -209.82602 201.48542 -609.59088 -221.3726 -408.04138 0 83000 -408.04178 -408.04178 -11.419127 -11.60145 -11.249553 -11.406378 -408.04178 0 83100 -408.04179 -408.04179 0.50348773 0.20522538 0.61170451 0.69353331 -408.04179 0 83200 -408.04179 -408.04179 -0.24064149 -0.302491 0.60332203 -1.0227555 -408.04179 0 83300 -408.04179 -408.04179 -0.038836506 -0.14712088 -0.16625444 0.1968658 -408.04179 0 83400 -408.04179 -408.04179 -0.15109159 -0.32802464 0.063823806 -0.18907394 -408.04179 0 83500 -408.04179 -408.04179 0.037778264 0.060134573 0.02137571 0.03182451 -408.04179 0 83600 -408.04179 -408.04179 0.012692001 0.0057475479 0.0041637688 0.028164685 -408.04179 0 83700 -408.04179 -408.04179 0.00099361337 0.0019423542 -0.0084034993 0.0094419852 -408.04179 0 83800 -408.04179 -408.04179 0.0019176193 0.00099862835 0.0031312219 0.0016230076 -408.04179 0 83874 -408.04179 -408.04179 4.3549752e-05 -7.9193791e-06 9.6692016e-05 4.1876619e-05 -408.04179 0 Loop time of 0.470827 on 1 procs for 898 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.041379506 -408.041789894 -408.041789894 Force two-norm initial, final = 0.586849 1.24701e-07 Force max component initial, final = 0.522479 8.28954e-08 Final line search alpha, max atom move = 1 8.28954e-08 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38116 | 0.38116 | 0.38116 | 0.0 | 80.96 Neigh | 0.0040302 | 0.0040302 | 0.0040302 | 0.0 | 0.86 Comm | 0.017515 | 0.017515 | 0.017515 | 0.0 | 3.72 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.17 Other | | 0.06717 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 83874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83874 -408.04003 -408.04003 -25.947812 446.81195 -490.99138 -33.664006 -408.04003 0 83900 -408.04029 -408.04029 -1.6369875 -1.6268284 -5.2245228 1.9403888 -408.04029 0 84000 -408.04029 -408.04029 1.176321 2.268848 0.62395008 0.63616482 -408.04029 0 84100 -408.04029 -408.04029 0.16159047 -0.14498589 1.1021307 -0.47237345 -408.04029 0 84200 -408.04029 -408.04029 0.37715891 -0.23330067 0.078011508 1.2867659 -408.04029 0 84300 -408.04029 -408.04029 0.030668861 0.16723483 0.015869308 -0.091097553 -408.04029 0 84351 -408.04029 -408.04029 0.015492123 0.0086554756 0.013116805 0.024704087 -408.04029 0 Loop time of 0.230004 on 1 procs for 477 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.040031701 -408.040292542 -408.040292542 Force two-norm initial, final = 0.571566 3.13085e-05 Force max component initial, final = 0.42077 2.11706e-05 Final line search alpha, max atom move = 1 2.11706e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18533 | 0.18533 | 0.18533 | 0.0 | 80.58 Neigh | 0.002306 | 0.002306 | 0.002306 | 0.0 | 1.00 Comm | 0.015615 | 0.015615 | 0.015615 | 0.0 | 6.79 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.17 Other | | 0.02629 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 84351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84351 -408.01345 -408.01345 286.98504 929.86186 -374.76466 305.85791 -408.01345 0 84400 -408.01447 -408.01447 -11.572928 -16.671006 -16.061797 -1.985979 -408.01447 0 84500 -408.01448 -408.01448 0.64823266 0.99813443 4.6006371 -3.6540736 -408.01448 0 84600 -408.01448 -408.01448 1.9690332 2.333587 1.6722538 1.9012589 -408.01448 0 84700 -408.01448 -408.01448 0.053064256 0.053123331 0.1268356 -0.020766166 -408.01448 0 84800 -408.01448 -408.01448 0.00012339571 0.00014238193 0.00010539242 0.00012241277 -408.01448 0 84900 -408.01448 -408.01448 6.8519458e-07 5.7386463e-07 6.0930192e-07 8.7241718e-07 -408.01448 0 84936 -408.01448 -408.01448 -3.2542838e-09 -4.5162944e-07 3.4178786e-07 1.0007873e-07 -408.01448 0 Loop time of 0.315285 on 1 procs for 585 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.013454416 -408.014479698 -408.014479698 Force two-norm initial, final = 0.906579 5.14961e-10 Force max component initial, final = 0.796853 3.86864e-10 Final line search alpha, max atom move = 1 3.86864e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24956 | 0.24956 | 0.24956 | 0.0 | 79.15 Neigh | 0.010287 | 0.010287 | 0.010287 | 0.0 | 3.26 Comm | 0.01145 | 0.01145 | 0.01145 | 0.0 | 3.63 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.16 Other | | 0.04339 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 84936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84936 -407.95685 -407.95685 646.25739 1475.6043 -261.97244 725.14035 -407.95685 0 85000 -407.96009 -407.96009 31.95683 33.102337 71.767886 -8.9997336 -407.96009 0 85100 -407.96011 -407.96011 -13.750386 -8.5935799 -12.80587 -19.851709 -407.96011 0 85200 -407.96011 -407.96011 -1.3882021 -0.84957825 0.12952973 -3.4445579 -407.96011 0 85300 -407.96011 -407.96011 -0.14430654 -0.22873992 -0.068648943 -0.13553076 -407.96011 0 85400 -407.96011 -407.96011 -2.6629485e-05 -0.00039612087 -0.00037730185 0.00069353426 -407.96011 0 85443 -407.96011 -407.96011 -2.2217914e-06 -2.8522968e-06 -2.9053873e-06 -9.0769001e-07 -407.96011 0 Loop time of 0.290024 on 1 procs for 507 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.956845103 -407.960113559 -407.960113559 Force two-norm initial, final = 1.44669 6.50101e-09 Force max component initial, final = 1.26472 2.49225e-09 Final line search alpha, max atom move = 1 2.49225e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20873 | 0.20873 | 0.20873 | 0.0 | 71.97 Neigh | 0.026142 | 0.026142 | 0.026142 | 0.0 | 9.01 Comm | 0.022452 | 0.022452 | 0.022452 | 0.0 | 7.74 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.14 Other | | 0.03219 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85443 -407.86992 -407.86992 916.52232 1827.8259 -160.92216 1082.6632 -407.86992 0 85500 -407.8762 -407.8762 -19.72297 -27.300918 -8.544431 -23.32356 -407.8762 0 85600 -407.87631 -407.87631 3.8679819 5.7003045 3.9883367 1.9153046 -407.87631 0 85700 -407.87631 -407.87631 -0.55286981 -0.50859767 0.016791467 -1.1668032 -407.87631 0 85800 -407.87631 -407.87631 -0.94756813 -1.2432399 -1.7407587 0.1412943 -407.87631 0 85900 -407.87631 -407.87631 8.3394918e-05 0.0020569722 -0.0018725353 6.5747792e-05 -407.87631 0 86000 -407.87631 -407.87631 0.00024968816 -0.0012815278 0.0033080892 -0.0012774969 -407.87631 0 86100 -407.87631 -407.87631 0.00033452706 0.0001449915 0.00069535668 0.00016323298 -407.87631 0 86200 -407.87631 -407.87631 2.6286334e-06 2.8538641e-06 2.8645567e-06 2.1674793e-06 -407.87631 0 86300 -407.87631 -407.87631 -4.0604316e-08 -4.4820232e-08 -2.142334e-08 -5.5569376e-08 -407.87631 0 86394 -407.87631 -407.87631 -9.868782e-10 -3.1905161e-10 -4.0087714e-10 -2.2407059e-09 -407.87631 0 Loop time of 0.472048 on 1 procs for 951 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.869924217 -407.876314426 -407.876314426 Force two-norm initial, final = 1.85745 2.6021e-12 Force max component initial, final = 1.56716 1.922e-12 Final line search alpha, max atom move = 1 1.922e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3734 | 0.3734 | 0.3734 | 0.0 | 79.10 Neigh | 0.022775 | 0.022775 | 0.022775 | 0.0 | 4.82 Comm | 0.018937 | 0.018937 | 0.018937 | 0.0 | 4.01 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.04 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.17 Other | | 0.05598 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86394 -407.76278 -407.76278 915.43967 1664.149 -124.34737 1206.5173 -407.76278 0 86400 -407.76905 -407.76905 -567.34016 5.9360383 -594.01107 -1113.9454 -407.76905 0 86500 -407.77053 -407.77053 -6.4517189 -0.4739588 -0.091501146 -18.789697 -407.77053 0 86600 -407.77054 -407.77054 -1.1657126 -1.1900424 -0.78414449 -1.5229509 -407.77054 0 86700 -407.77054 -407.77054 0.019806047 -0.27955183 0.67397304 -0.33500307 -407.77054 0 86800 -407.77054 -407.77054 -0.0012844899 0.0057756747 -0.013297838 0.003668694 -407.77054 0 86900 -407.77054 -407.77054 -0.00080881263 -0.0022313193 0.0017170874 -0.001912206 -407.77054 0 87000 -407.77054 -407.77054 -8.9990851e-05 -0.00017568057 -2.1154274e-05 -7.3137706e-05 -407.77054 0 87100 -407.77054 -407.77054 -5.8162672e-07 -5.6556317e-07 -5.8271009e-07 -5.9660692e-07 -407.77054 0 87145 -407.77054 -407.77054 -2.8590924e-07 -4.2466627e-08 -4.6283052e-07 -3.5243057e-07 -407.77054 0 Loop time of 0.445632 on 1 procs for 751 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.762781906 -407.770543927 -407.770543927 Force two-norm initial, final = 1.80427 5.11199e-10 Force max component initial, final = 1.42759 3.97445e-10 Final line search alpha, max atom move = 1 3.97445e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.346 | 0.346 | 0.346 | 0.0 | 77.64 Neigh | 0.02264 | 0.02264 | 0.02264 | 0.0 | 5.08 Comm | 0.024636 | 0.024636 | 0.024636 | 0.0 | 5.53 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.04 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.17 Other | | 0.05142 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87145 -407.64496 -407.64496 286.26344 280.29715 -190.05534 768.54851 -407.64496 0 87200 -407.64908 -407.64908 16.822895 18.874591 21.737331 9.8567622 -407.64908 0 87300 -407.64916 -407.64916 -1.2212746 -1.3144787 -1.7759315 -0.57341354 -407.64916 0 87400 -407.64917 -407.64917 3.1966688 1.8329285 3.7395252 4.0175529 -407.64917 0 87500 -407.64917 -407.64917 -0.064943282 -0.055071817 0.025536679 -0.16529471 -407.64917 0 87600 -407.64917 -407.64917 0.077302676 0.14038578 0.11236661 -0.020844369 -407.64917 0 87700 -407.64917 -407.64917 2.4065933e-05 0.00084048481 0.00015513829 -0.0009234253 -407.64917 0 87775 -407.64917 -407.64917 1.4487836e-05 3.7980387e-05 6.9558433e-06 -1.4727225e-06 -407.64917 0 Loop time of 0.370977 on 1 procs for 630 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.64496356 -407.649168225 -407.649168225 Force two-norm initial, final = 0.771285 5.33993e-08 Force max component initial, final = 0.659686 3.26028e-08 Final line search alpha, max atom move = 1 3.26028e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28911 | 0.28911 | 0.28911 | 0.0 | 77.93 Neigh | 0.024763 | 0.024763 | 0.024763 | 0.0 | 6.68 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 4.10 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.17 Other | | 0.04113 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 87 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87775 -407.51377 -407.51377 -563.91942 -1511.0991 -303.34235 122.68321 -407.51377 0 87800 -407.51484 -407.51484 4.1087483 1.6063143 5.3579598 5.3619707 -407.51484 0 87900 -407.51487 -407.51487 -0.32474508 -2.8854797 -0.16447577 2.0757202 -407.51487 0 88000 -407.51488 -407.51488 -0.093164052 1.6305491 -1.8656799 -0.044361307 -407.51488 0 88100 -407.51488 -407.51488 -0.33862902 -0.43596598 -0.51346191 -0.066459159 -407.51488 0 88200 -407.51488 -407.51488 -0.013185363 -0.013350064 -0.013037932 -0.013168094 -407.51488 0 88300 -407.51488 -407.51488 -6.3658244e-05 0.0006127195 -0.00052017121 -0.00028352302 -407.51488 0 88400 -407.51488 -407.51488 -7.2834675e-07 -4.9504679e-07 -1.1319082e-07 -1.5768026e-06 -407.51488 0 88500 -407.51488 -407.51488 -1.1918942e-08 -1.1953203e-08 -9.4117045e-09 -1.4391917e-08 -407.51488 0 88600 -407.51488 -407.51488 4.977988e-10 -3.8746201e-11 1.6750132e-10 1.3646413e-09 -407.51488 0 88611 -407.51488 -407.51488 -1.5198619e-09 -3.5981572e-09 -2.4384233e-09 1.4769948e-09 -407.51488 0 Loop time of 0.397078 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.513768164 -407.514882067 -407.514882067 Force two-norm initial, final = 1.33125 4.24263e-12 Force max component initial, final = 1.29731 3.09043e-12 Final line search alpha, max atom move = 1 3.09043e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31597 | 0.31597 | 0.31597 | 0.0 | 79.57 Neigh | 0.013861 | 0.013861 | 0.013861 | 0.0 | 3.49 Comm | 0.016295 | 0.016295 | 0.016295 | 0.0 | 4.10 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.04 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.18 Other | | 0.05008 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88611 -407.37383 -407.37383 -858.05859 -2174.001 -351.62318 -48.551553 -407.37383 0 88700 -407.37497 -407.37497 3.1658976 1.5207843 1.3739001 6.6030083 -407.37497 0 88800 -407.37497 -407.37497 0.34939974 0.32173895 0.077442652 0.64901761 -407.37497 0 88900 -407.37497 -407.37497 -0.016000691 -0.34066796 0.035740498 0.25692539 -407.37497 0 89000 -407.37497 -407.37497 -0.038984916 -0.017510087 -0.038516135 -0.060928526 -407.37497 0 89100 -407.37497 -407.37497 -0.028333025 -0.013240834 -0.048195717 -0.023562524 -407.37497 0 89200 -407.37497 -407.37497 -0.0014294995 -0.0019349418 0.0012629675 -0.0036165242 -407.37497 0 89300 -407.37497 -407.37497 -9.5389538e-05 -4.9056398e-05 -0.00010358923 -0.00013352299 -407.37497 0 89400 -407.37497 -407.37497 2.5582129e-09 -2.2703594e-08 -8.1829319e-08 1.1220755e-07 -407.37497 0 89437 -407.37497 -407.37497 -2.0932451e-09 6.4244861e-10 -1.1291879e-08 4.369695e-09 -407.37497 0 Loop time of 0.402357 on 1 procs for 826 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.373828265 -407.374965974 -407.374965974 Force two-norm initial, final = 1.89076 1.79817e-11 Force max component initial, final = 1.86568 9.68187e-12 Final line search alpha, max atom move = 1 9.68187e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32318 | 0.32318 | 0.32318 | 0.0 | 80.32 Neigh | 0.0092883 | 0.0092883 | 0.0092883 | 0.0 | 2.31 Comm | 0.016513 | 0.016513 | 0.016513 | 0.0 | 4.10 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.17 Other | | 0.05255 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 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 : 89437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89437 -407.23686 -407.23686 -616.19139 -1773.9356 -304.75238 230.11381 -407.23686 0 89500 -407.23805 -407.23805 -4.6504812 -5.985284 2.8987983 -10.864958 -407.23805 0 89600 -407.23806 -407.23806 -3.5436525 1.2973588 1.1881794 -13.116496 -407.23806 0 89700 -407.23807 -407.23807 1.2382542 1.0918686 1.3546261 1.2682679 -407.23807 0 89800 -407.23807 -407.23807 0.037146352 0.065595858 0.044732019 0.0011111792 -407.23807 0 89900 -407.23807 -407.23807 0.03635875 -0.01395531 -0.024026722 0.14705828 -407.23807 0 90000 -407.23807 -407.23807 0.052140709 0.1075866 0.096326933 -0.047491409 -407.23807 0 90100 -407.23807 -407.23807 0.044675515 0.067680383 0.032239119 0.034107042 -407.23807 0 90200 -407.23807 -407.23807 0.0069366195 0.014609947 -0.0040820169 0.010281929 -407.23807 0 90300 -407.23807 -407.23807 2.0981415e-06 -7.0577325e-06 -5.394383e-06 1.874654e-05 -407.23807 0 90400 -407.23807 -407.23807 7.777888e-09 -3.0190834e-08 -2.6169473e-08 7.9693972e-08 -407.23807 0 90500 -407.23807 -407.23807 1.7942308e-09 -1.2351508e-08 1.411779e-08 3.6164107e-09 -407.23807 0 90600 -407.23807 -407.23807 1.9493504e-08 2.317796e-08 2.8586719e-08 6.7158335e-09 -407.23807 0 90700 -407.23807 -407.23807 3.2097924e-09 -7.9736338e-10 9.7168646e-09 7.0987607e-10 -407.23807 0 90748 -407.23807 -407.23807 2.3896377e-10 5.7724589e-10 7.6006741e-10 -6.2042198e-10 -407.23807 0 Loop time of 0.630477 on 1 procs for 1311 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.236857505 -407.23806598 -407.23806598 Force two-norm initial, final = 1.55923 3.6516e-12 Force max component initial, final = 1.52144 8.31765e-13 Final line search alpha, max atom move = 1 8.31765e-13 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50686 | 0.50686 | 0.50686 | 0.0 | 80.39 Neigh | 0.015402 | 0.015402 | 0.015402 | 0.0 | 2.44 Comm | 0.025735 | 0.025735 | 0.025735 | 0.0 | 4.08 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.04 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.18 Other | | 0.08112 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90748 -407.10918 -407.10918 -295.1968 -1216.4781 -222.20495 553.09265 -407.10918 0 90800 -407.11104 -407.11104 -9.1494456 63.471326 -93.980227 3.0605647 -407.11104 0 90900 -407.11111 -407.11111 -1.0628887 -0.72435086 -0.52586072 -1.9384544 -407.11111 0 91000 -407.11112 -407.11112 0.43248352 0.37984698 0.5521905 0.36541308 -407.11112 0 91100 -407.11112 -407.11112 -0.049152288 -0.59482004 0.43592996 0.01143321 -407.11112 0 91200 -407.11112 -407.11112 0.0017676523 -0.0010199852 0.00072694911 0.0055959928 -407.11112 0 91276 -407.11112 -407.11112 -0.00018972849 -0.0002478948 -5.4676023e-05 -0.00026661465 -407.11112 0 Loop time of 0.267851 on 1 procs for 528 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.109182045 -407.111115997 -407.111115997 Force two-norm initial, final = 1.17311 3.21321e-07 Force max component initial, final = 1.04291 2.28457e-07 Final line search alpha, max atom move = 1 2.28457e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20111 | 0.20111 | 0.20111 | 0.0 | 75.08 Neigh | 0.023071 | 0.023071 | 0.023071 | 0.0 | 8.61 Comm | 0.011475 | 0.011475 | 0.011475 | 0.0 | 4.28 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.17 Other | | 0.03167 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91276 -406.99853 -406.99853 -50.627106 -775.70249 -138.20186 762.02303 -406.99853 0 91300 -407.00101 -407.00101 12.593279 0.46902813 21.940094 15.370715 -407.00101 0 91400 -407.00128 -407.00128 -1.5259578 0.25611294 -2.357223 -2.4767633 -407.00128 0 91500 -407.00129 -407.00129 0.19331026 0.08356048 0.890862 -0.3944917 -407.00129 0 91600 -407.00129 -407.00129 -0.052686267 -0.28766096 0.31887779 -0.18927563 -407.00129 0 91700 -407.00129 -407.00129 0.031910776 0.10768254 0.013138588 -0.025088803 -407.00129 0 91800 -407.00129 -407.00129 0.015354572 0.049338616 0.0035149471 -0.0067898465 -407.00129 0 91900 -407.00129 -407.00129 0.01672254 0.057213754 -0.0050380016 -0.0020081324 -407.00129 0 92000 -407.00129 -407.00129 -0.0086285708 -0.0083132512 -0.0095420175 -0.0080304439 -407.00129 0 92012 -407.00129 -407.00129 -9.883107e-05 0.0011729593 0.00026630643 -0.0017357589 -407.00129 0 Loop time of 0.409305 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.998527592 -407.001286579 -407.001286579 Force two-norm initial, final = 0.96292 3.10237e-06 Force max component initial, final = 0.664927 1.48741e-06 Final line search alpha, max atom move = 1 1.48741e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31876 | 0.31876 | 0.31876 | 0.0 | 77.88 Neigh | 0.020354 | 0.020354 | 0.020354 | 0.0 | 4.97 Comm | 0.017285 | 0.017285 | 0.017285 | 0.0 | 4.22 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.04 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.18 Other | | 0.05198 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92012 -406.90974 -406.90974 100.16044 -482.52263 -67.678949 850.6829 -406.90974 0 92100 -406.91283 -406.91283 3.772997 7.397246 9.9589622 -6.0372172 -406.91283 0 92200 -406.91286 -406.91286 -0.18377331 -0.58461227 2.0306725 -1.9973801 -406.91286 0 92300 -406.91286 -406.91286 -0.29127253 0.032431433 -0.50564325 -0.40060576 -406.91286 0 92400 -406.91286 -406.91286 0.33233786 0.38082797 0.36710699 0.24907863 -406.91286 0 92500 -406.91286 -406.91286 0.0085384135 0.060580928 0.003638022 -0.03860371 -406.91286 0 92573 -406.91286 -406.91286 0.0013785666 -0.0061268428 -0.017948559 0.028211102 -406.91286 0 Loop time of 0.310265 on 1 procs for 561 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.909744195 -406.912863559 -406.912863559 Force two-norm initial, final = 0.870303 5.74743e-05 Force max component initial, final = 0.729241 2.41791e-05 Final line search alpha, max atom move = 1 2.41791e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23542 | 0.23542 | 0.23542 | 0.0 | 75.88 Neigh | 0.023218 | 0.023218 | 0.023218 | 0.0 | 7.48 Comm | 0.013431 | 0.013431 | 0.013431 | 0.0 | 4.33 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.17 Other | | 0.03757 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92573 -406.84321 -406.84321 170.38753 -266.82356 -23.014281 801.00042 -406.84321 0 92600 -406.84565 -406.84565 -171.74126 -218.21097 -216.90449 -80.108332 -406.84565 0 92700 -406.84588 -406.84588 4.6850105 5.4645637 4.8042678 3.7862 -406.84588 0 92800 -406.84588 -406.84588 -0.048343231 0.075377489 0.088852489 -0.30925967 -406.84588 0 92900 -406.84588 -406.84588 -0.066881733 -0.11004907 0.057887666 -0.14848379 -406.84588 0 93000 -406.84588 -406.84588 5.4504327e-06 8.7963698e-07 -3.9348544e-07 1.5865146e-05 -406.84588 0 93044 -406.84588 -406.84588 3.086158e-05 3.3269948e-05 3.3567309e-05 2.5747484e-05 -406.84588 0 Loop time of 0.244131 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.843207462 -406.845883678 -406.845883678 Force two-norm initial, final = 0.754509 4.79773e-08 Force max component initial, final = 0.686766 2.87847e-08 Final line search alpha, max atom move = 1 2.87847e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18558 | 0.18558 | 0.18558 | 0.0 | 76.02 Neigh | 0.018903 | 0.018903 | 0.018903 | 0.0 | 7.74 Comm | 0.010211 | 0.010211 | 0.010211 | 0.0 | 4.18 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.04 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.18 Other | | 0.0289 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93044 -406.79612 -406.79612 183.01437 -123.61147 1.7082458 670.94632 -406.79612 0 93100 -406.79789 -406.79789 -42.914672 -39.37955 -17.277153 -72.087314 -406.79789 0 93200 -406.79796 -406.79796 0.32855853 -0.98895273 0.18872087 1.7859074 -406.79796 0 93300 -406.79796 -406.79796 -0.042723182 0.32047093 -0.25069966 -0.19794082 -406.79796 0 93400 -406.79796 -406.79796 0.00013082324 0.0044682726 -0.0027267464 -0.0013490565 -406.79796 0 93417 -406.79796 -406.79796 0.0061092219 0.028494607 -0.016072231 0.0059052894 -406.79796 0 Loop time of 0.185779 on 1 procs for 373 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.796115623 -406.797962225 -406.797962225 Force two-norm initial, final = 0.611391 3.07443e-05 Force max component initial, final = 0.575377 2.44423e-05 Final line search alpha, max atom move = 1 2.44423e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14034 | 0.14034 | 0.14034 | 0.0 | 75.54 Neigh | 0.016237 | 0.016237 | 0.016237 | 0.0 | 8.74 Comm | 0.0077591 | 0.0077591 | 0.0077591 | 0.0 | 4.18 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.04 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.17 Other | | 0.02106 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93417 -406.76532 -406.76532 150.68429 -47.797234 11.261598 488.5885 -406.76532 0 93500 -406.76631 -406.76631 -5.1169576 -5.1379143 -6.4330413 -3.7799172 -406.76631 0 93600 -406.76632 -406.76632 -3.6557196 -4.2421564 -3.9010078 -2.8239946 -406.76632 0 93700 -406.76632 -406.76632 -0.55077309 -0.45467077 -0.51249171 -0.68515679 -406.76632 0 93800 -406.76632 -406.76632 0.32608377 0.39035076 0.3509029 0.23699763 -406.76632 0 93900 -406.76632 -406.76632 0.05041369 0.012725315 -0.093129471 0.23164522 -406.76632 0 94000 -406.76632 -406.76632 0.032867571 0.0031039502 0.058607681 0.036891082 -406.76632 0 94100 -406.76632 -406.76632 0.01925811 -0.014007761 0.01337498 0.058407109 -406.76632 0 94200 -406.76632 -406.76632 0.00011872068 0.00030297933 0.00075699302 -0.00070381032 -406.76632 0 94300 -406.76632 -406.76632 -3.7346717e-08 8.0153113e-07 1.3183736e-07 -1.0454086e-06 -406.76632 0 94354 -406.76632 -406.76632 2.0849149e-07 -2.0700363e-08 3.1894652e-07 3.2722832e-07 -406.76632 0 Loop time of 0.483421 on 1 procs for 937 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.765323087 -406.766322415 -406.766322415 Force two-norm initial, final = 0.440996 4.33591e-10 Force max component initial, final = 0.419074 2.80667e-10 Final line search alpha, max atom move = 1 2.80667e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38186 | 0.38186 | 0.38186 | 0.0 | 78.99 Neigh | 0.020103 | 0.020103 | 0.020103 | 0.0 | 4.16 Comm | 0.019717 | 0.019717 | 0.019717 | 0.0 | 4.08 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.17 Other | | 0.06076 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94354 -406.74904 -406.74904 89.347068 -15.453634 9.4435247 274.05131 -406.74904 0 94400 -406.74939 -406.74939 -2.5048225 -15.037996 5.9409419 1.582587 -406.74939 0 94500 -406.7494 -406.7494 1.0642798 1.0816814 1.530284 0.5808739 -406.7494 0 94600 -406.7494 -406.7494 0.30613666 0.72022931 0.096175997 0.10200467 -406.7494 0 94700 -406.7494 -406.7494 0.03437058 -0.012165855 0.069688347 0.045589249 -406.7494 0 94800 -406.7494 -406.7494 -0.00028669503 -0.00066193892 -0.00022287865 2.4732497e-05 -406.7494 0 94900 -406.7494 -406.7494 -4.9153493e-06 -7.6983341e-06 2.2755803e-05 -2.9803517e-05 -406.7494 0 95000 -406.7494 -406.7494 -2.0545886e-07 -2.0019646e-06 -3.8445613e-07 1.7700441e-06 -406.7494 0 95100 -406.7494 -406.7494 1.0959324e-08 -1.7742576e-07 2.0453307e-07 5.7706578e-09 -406.7494 0 95168 -406.7494 -406.7494 -3.9358915e-09 -5.9566202e-09 -3.423342e-09 -2.4277122e-09 -406.7494 0 Loop time of 0.380525 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.749040218 -406.749403774 -406.749403774 Force two-norm initial, final = 0.248356 6.74588e-12 Force max component initial, final = 0.235096 5.11041e-12 Final line search alpha, max atom move = 1 5.11041e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30286 | 0.30286 | 0.30286 | 0.0 | 79.59 Neigh | 0.014492 | 0.014492 | 0.014492 | 0.0 | 3.81 Comm | 0.015717 | 0.015717 | 0.015717 | 0.0 | 4.13 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.04 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.17 Other | | 0.04666 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95168 -406.74656 -406.74656 14.772395 -2.554447 1.5771076 45.294523 -406.74656 0 95200 -406.74662 -406.74662 -2.528722 12.013333 -8.5621126 -11.037386 -406.74662 0 95300 -406.74663 -406.74663 0.80635993 1.9821643 -7.1358631 7.5727786 -406.74663 0 95400 -406.74663 -406.74663 -0.73409807 -0.60036014 -1.1089606 -0.49297351 -406.74663 0 95500 -406.74663 -406.74663 -0.0016332016 0.022754789 -0.024638692 -0.003015702 -406.74663 0 95600 -406.74663 -406.74663 -0.0010210759 -0.0011805148 -0.00084512187 -0.0010375911 -406.74663 0 95700 -406.74663 -406.74663 -1.6772624e-06 2.2951303e-06 -5.7058705e-06 -1.621047e-06 -406.74663 0 95719 -406.74663 -406.74663 4.2051523e-08 8.2331261e-08 -7.2203724e-09 5.1043681e-08 -406.74663 0 Loop time of 0.278369 on 1 procs for 551 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.746557204 -406.746629543 -406.746629543 Force two-norm initial, final = 0.052254 2.50281e-10 Force max component initial, final = 0.0388595 7.06355e-11 Final line search alpha, max atom move = 1 7.06355e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22212 | 0.22212 | 0.22212 | 0.0 | 79.79 Neigh | 0.009459 | 0.009459 | 0.009459 | 0.0 | 3.40 Comm | 0.011334 | 0.011334 | 0.011334 | 0.0 | 4.07 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.18 Other | | 0.03484 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95719 -406.75774 -406.75774 -59.529696 9.0067244 -6.4774936 -181.11832 -406.75774 0 95800 -406.75793 -406.75793 -5.0831957 -4.1407431 3.544733 -14.653577 -406.75793 0 95900 -406.75794 -406.75794 0.80126916 1.1836442 -0.66981604 1.8899793 -406.75794 0 96000 -406.75794 -406.75794 -0.29774132 -0.53865569 -0.050832432 -0.30373583 -406.75794 0 96100 -406.75794 -406.75794 0.060877627 -0.053477538 0.54837222 -0.31226181 -406.75794 0 96200 -406.75794 -406.75794 0.065866501 -0.0057983852 0.13109465 0.072303237 -406.75794 0 96300 -406.75794 -406.75794 0.042009188 -0.014432175 -0.047195395 0.18765513 -406.75794 0 96400 -406.75794 -406.75794 0.048280438 0.077015142 0.051684036 0.016142135 -406.75794 0 96500 -406.75794 -406.75794 -0.003994533 -0.0048436136 -0.0031758438 -0.0039641416 -406.75794 0 96564 -406.75794 -406.75794 -0.00015466698 -0.00010460873 -0.00019670028 -0.00016269195 -406.75794 0 Loop time of 0.437319 on 1 procs for 845 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.75774221 -406.757938942 -406.757938942 Force two-norm initial, final = 0.165773 2.65053e-07 Force max component initial, final = 0.155389 1.68748e-07 Final line search alpha, max atom move = 1 1.68748e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35116 | 0.35116 | 0.35116 | 0.0 | 80.30 Neigh | 0.01081 | 0.01081 | 0.01081 | 0.0 | 2.47 Comm | 0.017482 | 0.017482 | 0.017482 | 0.0 | 4.00 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.04 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.18 Other | | 0.05688 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96564 -406.78295 -406.78295 -124.60557 31.092637 -10.714005 -394.19535 -406.78295 0 96600 -406.7836 -406.7836 10.884523 5.7676172 17.775317 9.1106334 -406.7836 0 96700 -406.78364 -406.78364 0.43449277 0.67755002 0.28520159 0.34072669 -406.78364 0 96800 -406.78364 -406.78364 -0.77230192 -0.30110235 -0.86373341 -1.15207 -406.78364 0 96900 -406.78364 -406.78364 -0.31220377 -0.50597826 -0.20006059 -0.23057246 -406.78364 0 97000 -406.78364 -406.78364 0.057975184 -0.13165484 0.086449568 0.21913082 -406.78364 0 97100 -406.78364 -406.78364 0.038021651 0.061683312 0.034640393 0.017741249 -406.78364 0 97200 -406.78364 -406.78364 0.009851209 -0.0103923 0.0062731187 0.033672808 -406.78364 0 97214 -406.78364 -406.78364 0.042776716 -0.032395243 0.0030248906 0.1577005 -406.78364 0 Loop time of 0.315552 on 1 procs for 650 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.782945624 -406.783641105 -406.783641105 Force two-norm initial, final = 0.355595 0.000140177 Force max component initial, final = 0.338176 0.000135291 Final line search alpha, max atom move = 1 0.000135291 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24956 | 0.24956 | 0.24956 | 0.0 | 79.09 Neigh | 0.014525 | 0.014525 | 0.014525 | 0.0 | 4.60 Comm | 0.012865 | 0.012865 | 0.012865 | 0.0 | 4.08 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.05 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.20 Other | | 0.03784 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97214 -406.82343 -406.82343 -162.6995 90.007034 -4.30521 -573.80033 -406.82343 0 97300 -406.82485 -406.82485 -6.1323022 -9.2190283 -8.3069973 -0.8708812 -406.82485 0 97400 -406.82487 -406.82487 -2.6012346 -4.5106299 -1.7201927 -1.5728811 -406.82487 0 97500 -406.82487 -406.82487 -0.85189045 -0.96682481 -2.4567027 0.86785613 -406.82487 0 97600 -406.82487 -406.82487 0.088657811 0.094482723 0.036815752 0.13467496 -406.82487 0 97700 -406.82487 -406.82487 0.00032904513 -3.3901999e-05 0.0014444884 -0.00042345097 -406.82487 0 97800 -406.82487 -406.82487 0.00018212708 0.00028011031 0.00014096516 0.00012530576 -406.82487 0 97819 -406.82487 -406.82487 -6.7275461e-06 -3.985366e-06 -5.9879627e-06 -1.0209309e-05 -406.82487 0 Loop time of 0.316474 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.823433545 -406.824870841 -406.824870841 Force two-norm initial, final = 0.520567 1.16865e-08 Force max component initial, final = 0.492195 8.75763e-09 Final line search alpha, max atom move = 1 8.75763e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24903 | 0.24903 | 0.24903 | 0.0 | 78.69 Neigh | 0.015231 | 0.015231 | 0.015231 | 0.0 | 4.81 Comm | 0.013173 | 0.013173 | 0.013173 | 0.0 | 4.16 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.18 Other | | 0.03836 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97819 -406.88174 -406.88174 -159.31302 212.12031 15.949183 -706.00854 -406.88174 0 97900 -406.88394 -406.88394 3.2985552 2.6085008 -3.9884261 11.275591 -406.88394 0 98000 -406.88398 -406.88398 -1.1412883 -1.4110771 -1.2999019 -0.71288598 -406.88398 0 98100 -406.88398 -406.88398 -4.0341836 -7.6813519 -2.7362707 -1.6849284 -406.88398 0 98200 -406.88398 -406.88398 -0.1057279 0.15781913 -0.033278101 -0.44172473 -406.88398 0 98300 -406.88398 -406.88398 -0.014594288 0.040552888 -0.075089477 -0.0092462742 -406.88398 0 98400 -406.88398 -406.88398 -0.0020503636 -0.00057388874 -0.0045226181 -0.0010545841 -406.88398 0 98408 -406.88398 -406.88398 -0.0021337356 -0.00044699608 -0.0065997841 0.00064557335 -406.88398 0 Loop time of 0.325677 on 1 procs for 589 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.881738226 -406.883979452 -406.883979452 Force two-norm initial, final = 0.658906 5.73553e-06 Force max component initial, final = 0.605492 5.65921e-06 Final line search alpha, max atom move = 1 5.65921e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24509 | 0.24509 | 0.24509 | 0.0 | 75.26 Neigh | 0.026655 | 0.026655 | 0.026655 | 0.0 | 8.18 Comm | 0.014072 | 0.014072 | 0.014072 | 0.0 | 4.32 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.17 Other | | 0.0392 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98408 -406.96096 -406.96096 -107.91939 401.89204 51.503567 -777.15377 -406.96096 0 98500 -406.96374 -406.96374 6.3147677 13.489383 -17.433428 22.888349 -406.96374 0 98600 -406.96377 -406.96377 -0.18244159 0.74314012 -0.68229275 -0.60817214 -406.96377 0 98700 -406.96377 -406.96377 0.076119152 0.13625855 -0.056418943 0.14851785 -406.96377 0 98800 -406.96377 -406.96377 0.0010619675 0.00088213003 0.001349656 0.00095411645 -406.96377 0 98891 -406.96377 -406.96377 -7.0883435e-06 -6.3050069e-06 -7.0184656e-06 -7.941558e-06 -406.96377 0 Loop time of 0.273002 on 1 procs for 483 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.960960766 -406.963772909 -406.963772909 Force two-norm initial, final = 0.778784 1.06117e-08 Force max component initial, final = 0.666372 6.81056e-09 Final line search alpha, max atom move = 1 6.81056e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20559 | 0.20559 | 0.20559 | 0.0 | 75.31 Neigh | 0.022581 | 0.022581 | 0.022581 | 0.0 | 8.27 Comm | 0.011604 | 0.011604 | 0.011604 | 0.0 | 4.25 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.19 Other | | 0.03261 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98891 -407.06259 -407.06259 -8.5147083 645.35823 105.49422 -776.39657 -407.06259 0 98900 -407.06478 -407.06478 44.987906 38.716112 50.76468 45.482928 -407.06478 0 99000 -407.06548 -407.06548 -6.8441314 -7.5177203 -6.7207939 -6.2938799 -407.06548 0 99100 -407.0655 -407.0655 0.3930099 0.25799891 0.46614627 0.45488454 -407.0655 0 99200 -407.06551 -407.06551 -0.22479511 -0.087053924 -0.18757326 -0.39975814 -407.06551 0 99300 -407.06551 -407.06551 -0.0082123854 0.00026007964 -0.018604657 -0.006292579 -407.06551 0 99400 -407.06551 -407.06551 -0.0014423276 -0.0013921513 -0.0013111124 -0.0016237192 -407.06551 0 99500 -407.06551 -407.06551 -6.7631501e-05 -0.00032860107 -8.8757513e-05 0.00021446408 -407.06551 0 99600 -407.06551 -407.06551 -1.7850296e-06 5.0359944e-06 -7.7446135e-06 -2.6464695e-06 -407.06551 0 99700 -407.06551 -407.06551 1.3461009e-09 1.7102839e-09 -4.7738672e-09 7.1018859e-09 -407.06551 0 99719 -407.06551 -407.06551 -4.1107749e-08 -3.994804e-08 -2.9393311e-08 -5.3981897e-08 -407.06551 0 Loop time of 0.723059 on 1 procs for 828 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.062592549 -407.06550537 -407.06550537 Force two-norm initial, final = 0.894173 6.30743e-11 Force max component initial, final = 0.665598 4.62905e-11 Final line search alpha, max atom move = 1 4.62905e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58571 | 0.58571 | 0.58571 | 0.0 | 81.00 Neigh | 0.022633 | 0.022633 | 0.022633 | 0.0 | 3.13 Comm | 0.03789 | 0.03789 | 0.03789 | 0.0 | 5.24 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.011894 | 0.011894 | 0.011894 | 0.0 | 1.64 Other | | 0.06477 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99719 -407.18448 -407.18448 179.99971 1017.8627 181.65502 -659.51859 -407.18448 0 99800 -407.18677 -407.18677 11.592609 37.31069 22.382498 -24.915363 -407.18677 0 99900 -407.18682 -407.18682 8.567457 0.49488823 15.172117 10.035365 -407.18682 0 100000 -407.18682 -407.18682 -2.5442532 -1.22203 -2.771006 -3.6397234 -407.18682 0 100100 -407.18682 -407.18682 0.6867473 1.1654368 1.2106132 -0.31580816 -407.18682 0 100200 -407.18682 -407.18682 -0.017779531 0.006851098 -0.065232929 0.0050432387 -407.18682 0 100300 -407.18682 -407.18682 -7.0068583e-05 0.00029200972 -0.0006446435 0.00014242803 -407.18682 0 100305 -407.18682 -407.18682 -0.00099587613 0.0067861237 -0.0050101219 -0.0047636302 -407.18682 0 Loop time of 0.3782 on 1 procs for 586 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.184484115 -407.186824873 -407.186824873 Force two-norm initial, final = 1.06615 8.42648e-06 Force max component initial, final = 0.872503 5.81397e-06 Final line search alpha, max atom move = 1 5.81397e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25768 | 0.25768 | 0.25768 | 0.0 | 68.13 Neigh | 0.065436 | 0.065436 | 0.065436 | 0.0 | 17.30 Comm | 0.014312 | 0.014312 | 0.014312 | 0.0 | 3.78 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.14 Other | | 0.04014 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9350 Ave neighs/atom = 80.6034 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100305 -407.3199 -407.3199 457.64662 1533.8204 268.67533 -429.55588 -407.3199 0 100400 -407.32142 -407.32142 1.2694501 2.8770331 -0.41750434 1.3488215 -407.32142 0 100500 -407.32144 -407.32144 2.7010183 3.445524 1.1126189 3.5449121 -407.32144 0 100600 -407.32144 -407.32144 -1.7643322 -1.7693951 -1.4427995 -2.0808019 -407.32144 0 100700 -407.32144 -407.32144 0.46456441 0.51024601 0.1890254 0.69442182 -407.32144 0 100800 -407.32144 -407.32144 0.0096061572 0.012440384 -0.010602802 0.026980889 -407.32144 0 100900 -407.32144 -407.32144 0.0065394241 0.0091459845 -1.3088335e-05 0.010485376 -407.32144 0 101000 -407.32144 -407.32144 0.00029348827 0.00073722104 4.2647048e-05 0.00010059672 -407.32144 0 101100 -407.32144 -407.32144 -2.3212696e-07 -1.5938858e-07 -2.4530137e-07 -2.9169094e-07 -407.32144 0 101200 -407.32144 -407.32144 1.0423436e-08 1.6208018e-08 1.0865975e-08 4.1963139e-09 -407.32144 0 101272 -407.32144 -407.32144 -8.4668938e-09 -6.5416353e-09 -1.1147917e-08 -7.7111291e-09 -407.32144 0 Loop time of 0.517878 on 1 procs for 967 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.31989526 -407.321437201 -407.321437201 Force two-norm initial, final = 1.39008 1.31147e-11 Force max component initial, final = 1.31483 9.56057e-12 Final line search alpha, max atom move = 1 9.56057e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4076 | 0.4076 | 0.4076 | 0.0 | 78.71 Neigh | 0.018912 | 0.018912 | 0.018912 | 0.0 | 3.65 Comm | 0.021822 | 0.021822 | 0.021822 | 0.0 | 4.21 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.20 Other | | 0.06832 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101272 -407.46077 -407.46077 767.29136 2092.3332 346.60505 -137.06413 -407.46077 0 101300 -407.46197 -407.46197 -22.203897 -9.5383025 -17.539308 -39.534079 -407.46197 0 101400 -407.462 -407.462 -1.8243591 0.41185834 -2.1264918 -3.7584439 -407.462 0 101500 -407.462 -407.462 -6.1129334 -10.79599 -4.2445161 -3.2982939 -407.462 0 101600 -407.462 -407.462 0.17470573 -0.00070170155 0.592324 -0.067505111 -407.462 0 101700 -407.462 -407.462 0.022640158 0.18652552 -0.22173759 0.10313255 -407.462 0 101800 -407.462 -407.462 0.048071499 0.11636286 0.12718997 -0.099338332 -407.462 0 101900 -407.462 -407.462 0.022697704 0.086983089 0.055200216 -0.074090195 -407.462 0 102000 -407.462 -407.462 0.00082640999 0.0063685383 3.9427395e-05 -0.0039287357 -407.462 0 102100 -407.462 -407.462 8.3385348e-08 -3.2476141e-06 -9.1233884e-06 1.2621158e-05 -407.462 0 102134 -407.462 -407.462 4.9068449e-06 4.9439499e-06 4.5767439e-06 5.1998408e-06 -407.462 0 Loop time of 0.450371 on 1 procs for 862 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.460772839 -407.462001443 -407.462001443 Force two-norm initial, final = 1.82326 8.6364e-09 Force max component initial, final = 1.79407 4.46256e-09 Final line search alpha, max atom move = 1 4.46256e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35863 | 0.35863 | 0.35863 | 0.0 | 79.63 Neigh | 0.013472 | 0.013472 | 0.013472 | 0.0 | 2.99 Comm | 0.018673 | 0.018673 | 0.018673 | 0.0 | 4.15 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.04 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.18 Other | | 0.05858 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 102134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102134 -407.59992 -407.59992 737.36554 1964.8234 343.45548 -96.182241 -407.59992 0 102200 -407.60091 -407.60091 2.1156689 3.8465718 8.5007732 -6.0003383 -407.60091 0 102300 -407.60091 -407.60091 -0.044443761 -0.076916138 0.17319102 -0.22960617 -407.60091 0 102400 -407.60091 -407.60091 -0.062186998 -0.28475213 0.082614166 0.015576971 -407.60091 0 102500 -407.60091 -407.60091 -0.0017489171 -0.0088468708 -0.0091216903 0.01272181 -407.60091 0 102600 -407.60091 -407.60091 0.00062855789 -0.0050180146 0.0090589108 -0.0021552225 -407.60091 0 102700 -407.60091 -407.60091 6.5577058e-05 5.9105231e-05 0.00070147541 -0.00056384946 -407.60091 0 102702 -407.60091 -407.60091 7.6478364e-05 7.9511091e-05 6.9409783e-05 8.0514217e-05 -407.60091 0 Loop time of 0.310262 on 1 procs for 568 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.59992365 -407.600912601 -407.600912601 Force two-norm initial, final = 1.71355 1.35171e-07 Force max component initial, final = 1.68562 6.91318e-08 Final line search alpha, max atom move = 1 6.91318e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2501 | 0.2501 | 0.2501 | 0.0 | 80.61 Neigh | 0.0067701 | 0.0067701 | 0.0067701 | 0.0 | 2.18 Comm | 0.012466 | 0.012466 | 0.012466 | 0.0 | 4.02 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.20 Other | | 0.0402 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 102702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102702 -407.72773 -407.72773 5.4399514 432.99845 216.3223 -633.00089 -407.72773 0 102800 -407.73126 -407.73126 30.034386 55.244369 7.0222989 27.836491 -407.73126 0 102900 -407.73132 -407.73132 1.0500271 1.1393219 0.033182084 1.9775772 -407.73132 0 103000 -407.73134 -407.73134 2.6979155 0.53668547 4.4456403 3.1114208 -407.73134 0 103100 -407.73134 -407.73134 0.003326421 0.42024246 -0.47603131 0.065768113 -407.73134 0 103188 -407.73134 -407.73134 0.0010903737 0.0050104907 0.0018779322 -0.0036173018 -407.73134 0 Loop time of 0.285881 on 1 procs for 486 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.727731047 -407.731341972 -407.731341972 Force two-norm initial, final = 0.719303 9.28402e-06 Force max component initial, final = 0.543329 4.29924e-06 Final line search alpha, max atom move = 1 4.29924e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21457 | 0.21457 | 0.21457 | 0.0 | 75.06 Neigh | 0.024012 | 0.024012 | 0.024012 | 0.0 | 8.40 Comm | 0.012164 | 0.012164 | 0.012164 | 0.0 | 4.25 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.19 Other | | 0.0345 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103188 -407.84292 -407.84292 -820.927 -1329.9852 106.3811 -1239.1769 -407.84292 0 103200 -407.84928 -407.84928 -303.05805 -710.71519 -280.90749 82.448526 -407.84928 0 103300 -407.85127 -407.85127 -2.0969702 -3.708322 -4.5978065 2.0152179 -407.85127 0 103400 -407.85131 -407.85131 -0.47837725 -6.1280322 2.2261578 2.4667426 -407.85131 0 103500 -407.85131 -407.85131 -0.0074965322 -0.0058001135 -0.061549212 0.044859729 -407.85131 0 103600 -407.85131 -407.85131 0.0024322461 0.0048191932 0.0003972804 0.0020802648 -407.85131 0 103700 -407.85131 -407.85131 6.7160405e-08 9.2071525e-08 4.2196821e-09 1.0519001e-07 -407.85131 0 103800 -407.85131 -407.85131 -3.7964517e-08 -6.3178626e-08 -2.40476e-08 -2.6667324e-08 -407.85131 0 103809 -407.85131 -407.85131 3.0383202e-10 5.2245577e-09 -8.2443219e-11 -4.2306184e-09 -407.85131 0 Loop time of 0.381676 on 1 procs for 621 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.842924192 -407.851308272 -407.851308272 Force two-norm initial, final = 1.60076 7.08735e-12 Force max component initial, final = 1.14155 4.48418e-12 Final line search alpha, max atom move = 1 4.48418e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28138 | 0.28138 | 0.28138 | 0.0 | 73.72 Neigh | 0.03415 | 0.03415 | 0.03415 | 0.0 | 8.95 Comm | 0.016972 | 0.016972 | 0.016972 | 0.0 | 4.45 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.19 Other | | 0.04833 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103809 -407.94628 -407.94628 -1031.8909 -1908.4971 124.04563 -1311.2212 -407.94628 0 103900 -407.95563 -407.95563 -73.55223 -87.6567 -172.23762 39.237625 -407.95563 0 104000 -407.95568 -407.95568 23.496577 30.306195 24.585657 15.597879 -407.95568 0 104100 -407.95568 -407.95568 1.6004681 0.49836726 1.3821661 2.9208709 -407.95568 0 104200 -407.95568 -407.95568 0.057266209 0.074695672 0.080291564 0.016811391 -407.95568 0 104300 -407.95568 -407.95568 -0.0049060487 0.0032431973 -0.01886428 0.00090293698 -407.95568 0 104400 -407.95568 -407.95568 -5.7552407e-06 -1.7055134e-05 -1.7432381e-05 1.7221793e-05 -407.95568 0 104462 -407.95568 -407.95568 -2.7473412e-07 5.5521602e-07 -7.3601422e-07 -6.4340416e-07 -407.95568 0 Loop time of 0.360089 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.946275642 -407.955682147 -407.955682147 Force two-norm initial, final = 2.02273 4.20463e-09 Force max component initial, final = 1.63714 8.18121e-10 Final line search alpha, max atom move = 1 8.18121e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26936 | 0.26936 | 0.26936 | 0.0 | 74.80 Neigh | 0.028391 | 0.028391 | 0.028391 | 0.0 | 7.88 Comm | 0.015528 | 0.015528 | 0.015528 | 0.0 | 4.31 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.18 Other | | 0.04604 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104462 -408.02661 -408.02661 -822.62785 -1666.2124 219.11441 -1020.7856 -408.02661 0 104500 -408.03236 -408.03236 -39.693228 -132.3913 73.542412 -60.230794 -408.03236 0 104600 -408.03261 -408.03261 2.6089969 1.9906851 2.7147765 3.121529 -408.03261 0 104700 -408.03262 -408.03262 -1.5668244 -1.7158061 -0.4549932 -2.5296739 -408.03262 0 104800 -408.03262 -408.03262 0.40247929 0.2424565 0.59338577 0.37159559 -408.03262 0 104900 -408.03262 -408.03262 0.11258633 0.4070884 -0.16412714 0.094797729 -408.03262 0 105000 -408.03262 -408.03262 0.021593485 0.010321617 0.0223549 0.032103938 -408.03262 0 105100 -408.03262 -408.03262 0.0015521593 0.00081866693 0.0039222432 -8.4432227e-05 -408.03262 0 105126 -408.03262 -408.03262 0.00095346804 0.003804975 -0.00059579834 -0.00034877254 -408.03262 0 Loop time of 0.362056 on 1 procs for 664 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.026610682 -408.032621897 -408.032621897 Force two-norm initial, final = 1.71058 4.30564e-06 Force max component initial, final = 1.42833 3.26268e-06 Final line search alpha, max atom move = 1 3.26268e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27769 | 0.27769 | 0.27769 | 0.0 | 76.70 Neigh | 0.021869 | 0.021869 | 0.021869 | 0.0 | 6.04 Comm | 0.015323 | 0.015323 | 0.015323 | 0.0 | 4.23 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.18 Other | | 0.04642 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 74 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 : 105126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105126 -408.07409 -408.07409 -487.87973 -1193.809 343.88886 -613.719 -408.07409 0 105200 -408.0766 -408.0766 -5.6590246 -5.5911574 -7.7470781 -3.6388383 -408.0766 0 105300 -408.07664 -408.07664 -0.4577817 0.81365134 -1.2828437 -0.90415272 -408.07664 0 105400 -408.07664 -408.07664 0.89084306 -0.99631017 1.8301871 1.8386523 -408.07664 0 105500 -408.07664 -408.07664 0.056270248 0.15638175 -0.010722142 0.023151133 -408.07664 0 105600 -408.07664 -408.07664 -0.0034507584 -0.0016944032 -0.0058364901 -0.0028213818 -408.07664 0 105653 -408.07664 -408.07664 0.004666451 0.00427064 0.0017704851 0.0079582279 -408.07664 0 Loop time of 0.298924 on 1 procs for 527 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.074092018 -408.07664033 -408.07664033 Force two-norm initial, final = 1.2012 9.96893e-06 Force max component initial, final = 1.02283 6.81748e-06 Final line search alpha, max atom move = 1 6.81748e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22805 | 0.22805 | 0.22805 | 0.0 | 76.29 Neigh | 0.018342 | 0.018342 | 0.018342 | 0.0 | 6.14 Comm | 0.012855 | 0.012855 | 0.012855 | 0.0 | 4.30 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.04 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.17 Other | | 0.03904 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105653 -408.0884 -408.0884 -101.58598 -658.49068 487.011 -133.27826 -408.0884 0 105700 -408.08911 -408.08911 -4.7085093 -3.7093023 -9.2254338 -1.190792 -408.08911 0 105800 -408.08914 -408.08914 23.607882 25.838801 25.417413 19.567433 -408.08914 0 105900 -408.08914 -408.08914 -2.4995691 -0.12874308 -7.7943976 0.42443342 -408.08914 0 106000 -408.08914 -408.08914 -0.15547552 -0.051027433 -0.45297203 0.037572896 -408.08914 0 106100 -408.08914 -408.08914 0.0063631097 0.018513148 0.0095096284 -0.0089334473 -408.08914 0 106200 -408.08914 -408.08914 1.8301681e-05 1.3041293e-05 -5.3052627e-05 9.4916377e-05 -408.08914 0 106237 -408.08914 -408.08914 -6.9236691e-05 -6.4989522e-05 -7.8901448e-05 -6.3819104e-05 -408.08914 0 Loop time of 0.335762 on 1 procs for 584 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.088396708 -408.08914426 -408.08914426 Force two-norm initial, final = 0.716311 1.12008e-07 Force max component initial, final = 0.564009 6.75464e-08 Final line search alpha, max atom move = 1 6.75464e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26225 | 0.26225 | 0.26225 | 0.0 | 78.10 Neigh | 0.01349 | 0.01349 | 0.01349 | 0.0 | 4.02 Comm | 0.014033 | 0.014033 | 0.014033 | 0.0 | 4.18 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.04 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.19 Other | | 0.04523 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 106237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106237 -408.06609 -408.06609 256.37381 121.02695 314.88396 333.21052 -408.06609 0 106300 -408.06657 -408.06657 -5.3995337 -4.0827346 -0.19557088 -11.920296 -408.06657 0 106400 -408.06658 -408.06658 -0.66357276 -1.0425191 -0.90931847 -0.038880693 -408.06658 0 106500 -408.06658 -408.06658 0.050872656 -0.020658759 0.095085361 0.078191365 -408.06658 0 106600 -408.06658 -408.06658 -0.062054713 -0.11679045 0.11188067 -0.18125436 -408.06658 0 106700 -408.06658 -408.06658 0.033570154 0.032238602 0.05568916 0.012782699 -408.06658 0 106800 -408.06658 -408.06658 -0.022080731 -0.013723036 -0.0016594608 -0.050859695 -408.06658 0 106900 -408.06658 -408.06658 0.0015715522 -0.010971735 0.0029055644 0.012780828 -408.06658 0 107000 -408.06658 -408.06658 -0.0024853132 -0.0078196756 -0.028755736 0.029119472 -408.06658 0 107046 -408.06658 -408.06658 7.7677305e-06 4.0920954e-05 8.8163516e-05 -0.00010578128 -408.06658 0 Loop time of 0.439146 on 1 procs for 809 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.066090714 -408.066579249 -408.066579249 Force two-norm initial, final = 0.4156 3.73026e-07 Force max component initial, final = 0.285385 9.06053e-08 Final line search alpha, max atom move = 1 9.06053e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34794 | 0.34794 | 0.34794 | 0.0 | 79.23 Neigh | 0.012932 | 0.012932 | 0.012932 | 0.0 | 2.94 Comm | 0.018399 | 0.018399 | 0.018399 | 0.0 | 4.19 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.04 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.18 Other | | 0.0589 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107046 -408.04738 -408.04738 272.9217 -243.26601 715.03551 346.99559 -408.04738 0 107100 -408.04818 -408.04818 21.544269 50.073313 19.404156 -4.8446634 -408.04818 0 107200 -408.0482 -408.0482 3.7402821 1.5309697 10.334816 -0.64493937 -408.0482 0 107300 -408.0482 -408.0482 0.19419718 -0.38659168 1.3724803 -0.40329706 -408.0482 0 107400 -408.0482 -408.0482 -0.0055865942 -0.0071684554 -0.0062166811 -0.0033746462 -408.0482 0 107500 -408.0482 -408.0482 2.5511315e-07 -6.5776692e-06 9.6219342e-06 -2.2789255e-06 -408.0482 0 107600 -408.0482 -408.0482 9.8833642e-09 1.2205465e-08 7.9615975e-09 9.4830298e-09 -408.0482 0 107610 -408.0482 -408.0482 1.3772347e-07 7.1475942e-08 1.8692887e-07 1.547656e-07 -408.0482 0 Loop time of 0.293364 on 1 procs for 564 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.047380224 -408.048201949 -408.048201949 Force two-norm initial, final = 0.719799 2.18384e-10 Force max component initial, final = 0.612507 1.60087e-10 Final line search alpha, max atom move = 1 1.60087e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22206 | 0.22206 | 0.22206 | 0.0 | 75.70 Neigh | 0.017815 | 0.017815 | 0.017815 | 0.0 | 6.07 Comm | 0.013238 | 0.013238 | 0.013238 | 0.0 | 4.51 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.04 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.18 Other | | 0.0396 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107610 -408.00589 -408.00589 419.70345 -103.27983 815.39564 546.99454 -408.00589 0 107700 -408.00733 -408.00733 -1.7820454 0.070798825 1.0992127 -6.5161478 -408.00733 0 107800 -408.00735 -408.00735 0.32836114 0.49534424 0.25100292 0.23873625 -408.00735 0 107900 -408.00735 -408.00735 0.071787717 0.42305764 -0.55982965 0.35213516 -408.00735 0 107968 -408.00735 -408.00735 0.061433657 0.069338671 0.058121327 0.056840974 -408.00735 0 Loop time of 0.199544 on 1 procs for 358 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.005894452 -408.007345592 -408.007345592 Force two-norm initial, final = 0.858826 0.000113704 Force max component initial, final = 0.698604 5.94401e-05 Final line search alpha, max atom move = 1 5.94401e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14709 | 0.14709 | 0.14709 | 0.0 | 73.71 Neigh | 0.017315 | 0.017315 | 0.017315 | 0.0 | 8.68 Comm | 0.0088923 | 0.0088923 | 0.0088923 | 0.0 | 4.46 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.17 Other | | 0.02584 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107968 -407.9462 -407.9462 533.94513 -28.177434 923.37308 706.63975 -407.9462 0 108000 -407.94823 -407.94823 35.654269 -39.47403 123.96055 22.476282 -407.94823 0 108100 -407.94837 -407.94837 1.9434362 -0.71511287 3.299139 3.2462825 -407.94837 0 108200 -407.94837 -407.94837 -0.077831632 -0.30896325 0.086200895 -0.010732537 -407.94837 0 108300 -407.94838 -407.94838 0.029561008 -0.041141722 0.052548842 0.077275904 -407.94838 0 108400 -407.94838 -407.94838 9.8109295e-05 -0.00036428788 9.0411658e-05 0.0005682041 -407.94838 0 108420 -407.94838 -407.94838 0.00034265598 -0.0023233492 0.0025958542 0.00075546291 -407.94838 0 Loop time of 0.260078 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.946203175 -407.948375126 -407.948375126 Force two-norm initial, final = 1.01328 3.11318e-06 Force max component initial, final = 0.791331 2.22447e-06 Final line search alpha, max atom move = 1 2.22447e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19098 | 0.19098 | 0.19098 | 0.0 | 73.43 Neigh | 0.023187 | 0.023187 | 0.023187 | 0.0 | 8.92 Comm | 0.011762 | 0.011762 | 0.011762 | 0.0 | 4.52 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.06 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.19 Other | | 0.0335 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 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 : 108420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108420 -407.87492 -407.87492 560.90062 -26.196578 945.72727 763.17116 -407.87492 0 108500 -407.87737 -407.87737 -3.2225265 -8.1614037 -0.48658655 -1.0195894 -407.87737 0 108600 -407.87739 -407.87739 -0.32514529 0.4773344 -0.35574694 -1.0970233 -407.87739 0 108700 -407.87739 -407.87739 -1.4716891 -2.0800822 -1.9608183 -0.37416673 -407.87739 0 108800 -407.87739 -407.87739 0.015758648 0.010639657 0.12324916 -0.08661287 -407.87739 0 108900 -407.87739 -407.87739 0.00032669829 0.00028564998 0.00024565369 0.0004487912 -407.87739 0 108942 -407.87739 -407.87739 2.2163373e-05 6.6024329e-05 -3.6884073e-05 3.7349864e-05 -407.87739 0 Loop time of 0.306234 on 1 procs for 522 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.874923707 -407.877392299 -407.877392299 Force two-norm initial, final = 1.05924 7.38916e-08 Force max component initial, final = 0.81077 5.6638e-08 Final line search alpha, max atom move = 1 5.6638e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22693 | 0.22693 | 0.22693 | 0.0 | 74.10 Neigh | 0.025236 | 0.025236 | 0.025236 | 0.0 | 8.24 Comm | 0.013762 | 0.013762 | 0.013762 | 0.0 | 4.49 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.19 Other | | 0.03963 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108942 -407.80255 -407.80255 468.88925 -117.40058 833.91623 690.1521 -407.80255 0 109000 -407.80454 -407.80454 -45.747603 26.96346 -64.983239 -99.223032 -407.80454 0 109100 -407.80463 -407.80463 -0.025939303 2.6235247 -2.8153195 0.11397685 -407.80463 0 109200 -407.80463 -407.80463 0.16873833 0.44119339 -0.23375 0.29877159 -407.80463 0 109300 -407.80463 -407.80463 -0.0080425732 0.013172154 -0.022560722 -0.014739152 -407.80463 0 109400 -407.80463 -407.80463 9.808179e-06 0.00011584915 -0.00012107398 3.4649367e-05 -407.80463 0 109482 -407.80463 -407.80463 1.4643542e-07 -4.2764861e-08 8.7737583e-07 -3.9530471e-07 -407.80463 0 Loop time of 0.316706 on 1 procs for 540 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.802548004 -407.804633588 -407.804633588 Force two-norm initial, final = 0.948446 8.9866e-10 Force max component initial, final = 0.71519 7.52434e-10 Final line search alpha, max atom move = 1 7.52434e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22812 | 0.22812 | 0.22812 | 0.0 | 72.03 Neigh | 0.02472 | 0.02472 | 0.02472 | 0.0 | 7.81 Comm | 0.014052 | 0.014052 | 0.014052 | 0.0 | 4.44 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.04 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.19 Other | | 0.04911 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109482 -407.74146 -407.74146 381.87886 -144.49742 702.79474 587.33926 -407.74146 0 109500 -407.74274 -407.74274 -108.30731 -141.87 -126.12563 -56.926312 -407.74274 0 109600 -407.74299 -407.74299 -1.7698116 -3.8798486 -0.60805352 -0.82153255 -407.74299 0 109700 -407.74299 -407.74299 -0.42129191 -0.54356125 1.2390596 -1.9593741 -407.74299 0 109800 -407.74299 -407.74299 0.36051223 0.40077144 0.44689817 0.23386708 -407.74299 0 109900 -407.74299 -407.74299 -0.00032362539 -0.051802378 0.068580493 -0.017748991 -407.74299 0 110000 -407.74299 -407.74299 0.0011827555 0.0014457578 0.0012299293 0.00087257938 -407.74299 0 110045 -407.74299 -407.74299 -1.1353188e-05 -0.00023465695 0.00021590971 -1.5312332e-05 -407.74299 0 Loop time of 0.316253 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.741459658 -407.742990368 -407.742990368 Force two-norm initial, final = 0.806805 3.65549e-07 Force max component initial, final = 0.602952 2.01425e-07 Final line search alpha, max atom move = 1 2.01425e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24051 | 0.24051 | 0.24051 | 0.0 | 76.05 Neigh | 0.018189 | 0.018189 | 0.018189 | 0.0 | 5.75 Comm | 0.013876 | 0.013876 | 0.013876 | 0.0 | 4.39 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.04 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.19 Other | | 0.04293 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110045 -407.70107 -407.70107 335.80252 -55.593431 568.81582 494.18516 -407.70107 0 110100 -407.70208 -407.70208 -4.2642546 -5.4197519 -2.367012 -5.0059999 -407.70208 0 110200 -407.70211 -407.70211 -0.19953932 0.0059211285 -0.041581685 -0.56295741 -407.70211 0 110300 -407.70211 -407.70211 0.27941873 -0.29800582 1.3175196 -0.18125757 -407.70211 0 110400 -407.70211 -407.70211 0.020754978 0.020271542 0.019795796 0.022197596 -407.70211 0 110500 -407.70211 -407.70211 0.0013118936 0.0010796779 0.0030434407 -0.00018743784 -407.70211 0 110600 -407.70211 -407.70211 8.6318569e-05 -0.00058836845 8.1905923e-05 0.00076541824 -407.70211 0 110700 -407.70211 -407.70211 1.7835461e-05 1.4789086e-05 1.3981221e-05 2.4736075e-05 -407.70211 0 110800 -407.70211 -407.70211 -5.9839628e-07 1.156722e-06 -3.3372882e-06 3.8537741e-07 -407.70211 0 110900 -407.70211 -407.70211 -6.322223e-09 -2.8203358e-09 -3.7064734e-08 2.0918401e-08 -407.70211 0 110971 -407.70211 -407.70211 -3.2046579e-09 -2.6451924e-09 3.5065215e-09 -1.0475303e-08 -407.70211 0 Loop time of 0.484422 on 1 procs for 926 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 = -407.701071479 -407.702108899 -407.702108899 Force two-norm initial, final = 0.657253 9.97842e-12 Force max component initial, final = 0.488163 8.9912e-12 Final line search alpha, max atom move = 1 8.9912e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38212 | 0.38212 | 0.38212 | 0.0 | 78.88 Neigh | 0.014097 | 0.014097 | 0.014097 | 0.0 | 2.91 Comm | 0.0207 | 0.0207 | 0.0207 | 0.0 | 4.27 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.19 Other | | 0.06642 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110971 -407.68434 -407.68434 219.35888 19.092116 304.62752 334.35699 -407.68434 0 111000 -407.68477 -407.68477 -2.4722312 -6.7968385 -10.118438 9.4985834 -407.68477 0 111100 -407.68482 -407.68482 2.2453243 -0.35055316 4.9339552 2.1525709 -407.68482 0 111200 -407.68482 -407.68482 0.76011837 -6.0063505 4.924399 3.3623067 -407.68482 0 111300 -407.68482 -407.68482 0.52881064 0.047675576 0.28708237 1.251674 -407.68482 0 111400 -407.68482 -407.68482 -0.00051765313 -0.00047931995 0.00053613929 -0.0016097787 -407.68482 0 111488 -407.68482 -407.68482 -1.6219012e-08 -9.682591e-09 -4.7796487e-09 -3.4194795e-08 -407.68482 0 Loop time of 0.266845 on 1 procs for 517 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.684340372 -407.684819207 -407.684819207 Force two-norm initial, final = 0.39533 1.35178e-10 Force max component initial, final = 0.287029 3.15118e-11 Final line search alpha, max atom move = 1 3.15118e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20282 | 0.20282 | 0.20282 | 0.0 | 76.01 Neigh | 0.015059 | 0.015059 | 0.015059 | 0.0 | 5.64 Comm | 0.012045 | 0.012045 | 0.012045 | 0.0 | 4.51 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.04 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.20 Other | | 0.03629 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111488 -407.68989 -407.68989 -14.618814 -7.9983999 -112.74132 76.883281 -407.68989 0 111500 -407.69002 -407.69002 52.536889 126.08994 -22.909139 54.429869 -407.69002 0 111600 -407.69005 -407.69005 -0.33424306 -4.6966118 1.8974121 1.7964706 -407.69005 0 111700 -407.69005 -407.69005 0.065677483 0.34285688 0.204984 -0.35080843 -407.69005 0 111800 -407.69005 -407.69005 -0.0022091134 0.0026851754 -0.0044977733 -0.0048147424 -407.69005 0 111874 -407.69005 -407.69005 -9.1594989e-07 0.0001838475 -0.00019606662 9.4712724e-06 -407.69005 0 Loop time of 0.201642 on 1 procs for 386 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.68989432 -407.6900539 -407.6900539 Force two-norm initial, final = 0.125978 2.50884e-07 Force max component initial, final = 0.0967996 1.68353e-07 Final line search alpha, max atom move = 1 1.68353e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15919 | 0.15919 | 0.15919 | 0.0 | 78.95 Neigh | 0.0057874 | 0.0057874 | 0.0057874 | 0.0 | 2.87 Comm | 0.0085883 | 0.0085883 | 0.0085883 | 0.0 | 4.26 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.04 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.19 Other | | 0.02761 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 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 : 111874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111874 -407.71771 -407.71771 -195.61626 5.9358817 -458.32933 -134.45534 -407.71771 0 111900 -407.71806 -407.71806 -16.307639 -7.0553454 -17.614426 -24.253146 -407.71806 0 112000 -407.71807 -407.71807 -0.27668846 -0.38269803 0.38373227 -0.83109961 -407.71807 0 112100 -407.71807 -407.71807 -0.30610044 0.03027235 0.61460585 -1.5631795 -407.71807 0 112200 -407.71807 -407.71807 -0.021478017 0.3083301 -0.23519446 -0.13756969 -407.71807 0 112300 -407.71807 -407.71807 0.1208085 0.07458844 0.12197841 0.16585865 -407.71807 0 112400 -407.71807 -407.71807 0.001432987 0.0097900395 -0.003243944 -0.0022471345 -407.71807 0 112422 -407.71807 -407.71807 -0.017712124 -0.02202581 -0.021192478 -0.0099180854 -407.71807 0 Loop time of 0.304893 on 1 procs for 548 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.717713646 -407.718071382 -407.718071382 Force two-norm initial, final = 0.416571 2.82602e-05 Force max component initial, final = 0.393514 1.89064e-05 Final line search alpha, max atom move = 1 1.89064e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23896 | 0.23896 | 0.23896 | 0.0 | 78.37 Neigh | 0.0078773 | 0.0078773 | 0.0078773 | 0.0 | 2.58 Comm | 0.012853 | 0.012853 | 0.012853 | 0.0 | 4.22 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.04 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.19 Other | | 0.04449 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 112422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112422 -407.76688 -407.76688 -290.75543 58.316049 -658.32989 -272.25245 -407.76688 0 112500 -407.76767 -407.76767 2.3582754 -0.18231514 -0.8151013 8.0722427 -407.76767 0 112600 -407.76768 -407.76768 -0.24192932 -0.43872985 0.053319991 -0.3403781 -407.76768 0 112700 -407.76768 -407.76768 -0.36871433 0.28792931 -0.71600967 -0.67806261 -407.76768 0 112800 -407.76768 -407.76768 -0.11237509 0.024810343 -0.093451259 -0.26848434 -407.76768 0 112900 -407.76768 -407.76768 -0.0013160153 -0.0013477136 -0.0012810887 -0.0013192436 -407.76768 0 113000 -407.76768 -407.76768 -3.0618334e-05 5.4721975e-05 -4.9859971e-05 -9.6717007e-05 -407.76768 0 113054 -407.76768 -407.76768 -6.0044901e-07 -1.3041983e-06 -1.691379e-06 1.1942303e-06 -407.76768 0 Loop time of 0.320702 on 1 procs for 632 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.766875317 -407.767677728 -407.767677728 Force two-norm initial, final = 0.623479 3.334e-09 Force max component initial, final = 0.565136 1.45213e-09 Final line search alpha, max atom move = 1 1.45213e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25504 | 0.25504 | 0.25504 | 0.0 | 79.53 Neigh | 0.0082233 | 0.0082233 | 0.0082233 | 0.0 | 2.56 Comm | 0.013458 | 0.013458 | 0.013458 | 0.0 | 4.20 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.22 Other | | 0.04316 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 113054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113054 -407.83062 -407.83062 -397.84849 32.474505 -819.32547 -406.6945 -407.83062 0 113100 -407.83191 -407.83191 9.120944 -13.428084 31.925149 8.8657668 -407.83191 0 113200 -407.83193 -407.83193 -0.28171238 -0.017521055 -0.5005194 -0.32709667 -407.83193 0 113300 -407.83193 -407.83193 0.051171128 0.022040498 0.097507023 0.033965864 -407.83193 0 113400 -407.83193 -407.83193 -0.00043986276 -0.00070299746 4.2221946e-05 -0.00065881276 -407.83193 0 113500 -407.83193 -407.83193 7.8607351e-07 -2.2948568e-06 4.9424001e-06 -2.893227e-07 -407.83193 0 113510 -407.83193 -407.83193 1.3273976e-08 -8.6741e-09 2.5060606e-08 2.3435422e-08 -407.83193 0 Loop time of 0.254272 on 1 procs for 456 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 = -407.830622452 -407.83193272 -407.83193272 Force two-norm initial, final = 0.799121 2.92221e-10 Force max component initial, final = 0.703175 6.45204e-11 Final line search alpha, max atom move = 1 6.45204e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19581 | 0.19581 | 0.19581 | 0.0 | 77.01 Neigh | 0.01176 | 0.01176 | 0.01176 | 0.0 | 4.63 Comm | 0.011294 | 0.011294 | 0.011294 | 0.0 | 4.44 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.20 Other | | 0.03479 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 113510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113510 -407.89664 -407.89664 -497.75532 -47.560999 -933.93463 -511.77033 -407.89664 0 113600 -407.89836 -407.89836 -3.2240763 3.6017072 -15.870941 2.5970053 -407.89836 0 113700 -407.89836 -407.89836 -0.16268397 -0.51281438 -0.23515002 0.25991248 -407.89836 0 113800 -407.89836 -407.89836 -0.3445096 -0.28597389 -0.48761772 -0.25993717 -407.89836 0 113900 -407.89836 -407.89836 -0.00069062983 -0.0023516584 -0.00059038401 0.00087015291 -407.89836 0 113984 -407.89836 -407.89836 -7.2791591e-06 -3.0243701e-05 2.7280708e-05 -1.8874484e-05 -407.89836 0 Loop time of 0.26293 on 1 procs for 474 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.896638224 -407.898361807 -407.898361807 Force two-norm initial, final = 0.930757 7.37893e-08 Force max component initial, final = 0.801311 2.59358e-08 Final line search alpha, max atom move = 1 2.59358e-08 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20413 | 0.20413 | 0.20413 | 0.0 | 77.64 Neigh | 0.010986 | 0.010986 | 0.010986 | 0.0 | 4.18 Comm | 0.011509 | 0.011509 | 0.011509 | 0.0 | 4.38 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.04 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.20 Other | | 0.03566 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113984 -407.95454 -407.95454 -483.86412 -35.130623 -911.73514 -504.72661 -407.95454 0 114000 -407.95605 -407.95605 -28.726922 -72.385768 -10.406173 -3.3888256 -407.95605 0 114100 -407.95613 -407.95613 -1.4630613 -2.2101447 -2.6953297 0.51629052 -407.95613 0 114200 -407.95613 -407.95613 2.841328 2.6053866 3.5428279 2.3757693 -407.95613 0 114300 -407.95613 -407.95613 -0.012476603 -0.010376693 -0.014087223 -0.012965894 -407.95613 0 114400 -407.95613 -407.95613 0.0003522764 0.00033896746 0.0003363182 0.00038154355 -407.95613 0 114500 -407.95613 -407.95613 -9.7965945e-07 -4.5737732e-07 -7.6154266e-07 -1.7200584e-06 -407.95613 0 114537 -407.95613 -407.95613 -6.728425e-09 -6.1370077e-09 4.1588577e-09 -1.8207125e-08 -407.95613 0 Loop time of 0.281734 on 1 procs for 553 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.954542244 -407.956130768 -407.956130768 Force two-norm initial, final = 0.909767 1.88418e-11 Force max component initial, final = 0.78201 1.56122e-11 Final line search alpha, max atom move = 1 1.56122e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21726 | 0.21726 | 0.21726 | 0.0 | 77.12 Neigh | 0.014061 | 0.014061 | 0.014061 | 0.0 | 4.99 Comm | 0.01267 | 0.01267 | 0.01267 | 0.0 | 4.50 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.04 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.19 Other | | 0.03709 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114537 -407.99747 -407.99747 -382.32264 59.669635 -792.44296 -414.1946 -407.99747 0 114600 -407.99853 -407.99853 25.377488 19.983621 43.882751 12.266092 -407.99853 0 114700 -407.99854 -407.99854 1.222425 -1.0472324 0.40020162 4.3143057 -407.99854 0 114800 -407.99854 -407.99854 0.26762872 0.79888218 0.32128193 -0.31727794 -407.99854 0 114900 -407.99854 -407.99854 -0.0052308185 0.020428561 0.0038330016 -0.039954018 -407.99854 0 115000 -407.99854 -407.99854 -0.0030063827 -0.0065261519 -0.0034628475 0.00096985139 -407.99854 0 115100 -407.99854 -407.99854 -0.016936764 -0.034890865 -0.01791887 0.0019994425 -407.99854 0 115194 -407.99854 -407.99854 -0.00035540804 -0.00055454482 -0.0010727446 0.00056106533 -407.99854 0 Loop time of 0.355867 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.997466876 -407.998544196 -407.998544196 Force two-norm initial, final = 0.78021 1.32724e-06 Force max component initial, final = 0.679485 9.20017e-07 Final line search alpha, max atom move = 1 9.20017e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28656 | 0.28656 | 0.28656 | 0.0 | 80.52 Neigh | 0.0080166 | 0.0080166 | 0.0080166 | 0.0 | 2.25 Comm | 0.014235 | 0.014235 | 0.014235 | 0.0 | 4.00 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.19 Other | | 0.04628 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 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 : 115194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115194 -408.02128 -408.02128 -286.68659 147.61905 -690.16743 -317.5114 -408.02128 0 115200 -408.02175 -408.02175 -486.20181 -280.24885 -722.68414 -455.67245 -408.02175 0 115300 -408.02194 -408.02194 0.23309717 -0.098060425 1.5450823 -0.74773033 -408.02194 0 115400 -408.02194 -408.02194 0.24242029 0.33006146 0.52357019 -0.12637079 -408.02194 0 115500 -408.02194 -408.02194 0.19499205 0.16243772 0.37031549 0.052222925 -408.02194 0 115600 -408.02194 -408.02194 0.016927784 -0.0087551682 0.0095838867 0.049954634 -408.02194 0 115700 -408.02194 -408.02194 0.0080919966 0.0035307013 0.010984174 0.009761115 -408.02194 0 115800 -408.02194 -408.02194 7.715946e-05 7.313194e-05 5.9787022e-05 9.8559416e-05 -408.02194 0 115893 -408.02194 -408.02194 -1.5220784e-06 -7.0171205e-06 4.1574776e-06 -1.7065924e-06 -408.02194 0 Loop time of 0.363202 on 1 procs for 699 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.021282182 -408.021938653 -408.021938653 Force two-norm initial, final = 0.670955 7.42758e-09 Force max component initial, final = 0.591647 6.01281e-09 Final line search alpha, max atom move = 1 6.01281e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29149 | 0.29149 | 0.29149 | 0.0 | 80.26 Neigh | 0.0076435 | 0.0076435 | 0.0076435 | 0.0 | 2.10 Comm | 0.014609 | 0.014609 | 0.014609 | 0.0 | 4.02 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.04 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.18 Other | | 0.04866 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115893 -408.02319 -408.02319 -107.25952 396.53312 -583.75078 -134.56091 -408.02319 0 115900 -408.0235 -408.0235 -151.73794 -172.78776 -117.93266 -164.49341 -408.0235 0 116000 -408.02353 -408.02353 -0.86118964 -6.2766665 4.9205297 -1.2274321 -408.02353 0 116100 -408.02353 -408.02353 0.31942147 0.015544016 0.40140932 0.54131106 -408.02353 0 116200 -408.02353 -408.02353 -0.080867848 -0.17436439 -0.048386753 -0.019852396 -408.02353 0 116300 -408.02353 -408.02353 5.3872603e-06 -6.3440167e-05 9.8632467e-05 -1.9030519e-05 -408.02353 0 116390 -408.02353 -408.02353 -8.038893e-08 -4.3208322e-07 1.6601038e-07 2.4906058e-08 -408.02353 0 Loop time of 0.275054 on 1 procs for 497 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.023187931 -408.023534722 -408.023534722 Force two-norm initial, final = 0.618545 5.55952e-10 Force max component initial, final = 0.500331 3.70174e-10 Final line search alpha, max atom move = 1 3.70174e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22298 | 0.22298 | 0.22298 | 0.0 | 81.07 Neigh | 0.0020347 | 0.0020347 | 0.0020347 | 0.0 | 0.74 Comm | 0.011219 | 0.011219 | 0.011219 | 0.0 | 4.08 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.20 Other | | 0.03818 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 116390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116390 -407.99957 -407.99957 219.60766 892.75561 -455.98676 222.05413 -407.99957 0 116400 -408.00037 -408.00037 -50.875076 -32.057751 -158.53034 37.962864 -408.00037 0 116500 -408.00044 -408.00044 -0.51044492 -2.4249147 1.5494153 -0.65583541 -408.00044 0 116600 -408.00044 -408.00044 -0.33912013 -0.51743851 -0.64201112 0.14208923 -408.00044 0 116700 -408.00044 -408.00044 -0.11254805 -0.27645928 0.035348994 -0.09653385 -408.00044 0 116800 -408.00044 -408.00044 -0.10693804 -0.23428991 -0.011504647 -0.075019569 -408.00044 0 116900 -408.00044 -408.00044 -0.28344755 -0.56060869 -0.10622728 -0.18350669 -408.00044 0 117000 -408.00044 -408.00044 -0.12449753 -0.30818568 0.013280939 -0.078587837 -408.00044 0 117100 -408.00044 -408.00044 0.16774629 0.19900107 0.034812781 0.26942503 -408.00044 0 117200 -408.00044 -408.00044 0.065768421 0.13541387 0.067840089 -0.005948694 -408.00044 0 117300 -408.00044 -408.00044 0.040330349 0.028926659 0.039854703 0.052209684 -408.00044 0 117400 -408.00044 -408.00044 0.00019895589 0.0010760866 -7.3006874e-05 -0.00040621206 -408.00044 0 117496 -408.00044 -408.00044 1.3256937e-07 -4.7728216e-07 6.5828761e-07 2.1670265e-07 -408.00044 0 Loop time of 0.567645 on 1 procs for 1106 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 = -407.99956981 -408.000440322 -408.000440322 Force two-norm initial, final = 0.886454 1.36474e-08 Force max component initial, final = 0.765122 3.12512e-09 Final line search alpha, max atom move = 0.5 1.56256e-09 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46026 | 0.46026 | 0.46026 | 0.0 | 81.08 Neigh | 0.0069382 | 0.0069382 | 0.0069382 | 0.0 | 1.22 Comm | 0.023246 | 0.023246 | 0.023246 | 0.0 | 4.10 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.04 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.19 Other | | 0.07592 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117496 -407.94622 -407.94622 590.88101 1445.0418 -330.40582 658.00701 -407.94622 0 117500 -407.94765 -407.94765 -1023.1861 -982.82783 -1611.6593 -475.07118 -407.94765 0 117600 -407.94911 -407.94911 0.81360248 0.27805562 0.76983807 1.3929138 -407.94911 0 117700 -407.94912 -407.94912 0.097656178 -0.0011133035 -0.066819352 0.36090119 -407.94912 0 117800 -407.94912 -407.94912 -0.0292402 -0.029033804 -0.029531847 -0.029154948 -407.94912 0 117900 -407.94912 -407.94912 -2.5356529e-05 -2.3181192e-05 -3.8425633e-05 -1.4462761e-05 -407.94912 0 118000 -407.94912 -407.94912 -1.6533523e-07 1.9206362e-08 -4.5761491e-07 -5.759715e-08 -407.94912 0 118100 -407.94912 -407.94912 -9.2270515e-09 -1.2955913e-08 -1.1593591e-08 -3.1316505e-09 -407.94912 0 118111 -407.94912 -407.94912 1.0990435e-09 2.589428e-09 1.2928203e-09 -5.8511776e-10 -407.94912 0 Loop time of 0.342239 on 1 procs for 615 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.946219529 -407.949119702 -407.949119702 Force two-norm initial, final = 1.40737 3.19646e-12 Force max component initial, final = 1.23859 2.21842e-12 Final line search alpha, max atom move = 1 2.21842e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2639 | 0.2639 | 0.2639 | 0.0 | 77.11 Neigh | 0.018826 | 0.018826 | 0.018826 | 0.0 | 5.50 Comm | 0.014628 | 0.014628 | 0.014628 | 0.0 | 4.27 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.04 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.20 Other | | 0.04406 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118111 -407.8633 -407.8633 829.12911 1728.0382 -230.61375 989.96291 -407.8633 0 118200 -407.86884 -407.86884 -11.646155 -8.0831225 0.63416611 -27.489509 -407.86884 0 118300 -407.86885 -407.86885 -3.4004862 -0.51082562 -4.5072887 -5.1833444 -407.86885 0 118400 -407.86886 -407.86886 -0.18067323 0.032831762 -0.9092392 0.33438777 -407.86886 0 118500 -407.86886 -407.86886 0.0034839165 -0.0063113123 0.0015396451 0.015223417 -407.86886 0 118600 -407.86886 -407.86886 0.00027506656 -0.00018882398 -0.001108043 0.0021220667 -407.86886 0 118624 -407.86886 -407.86886 -0.0016957989 -0.0014784976 -0.0017238537 -0.0018850456 -407.86886 0 Loop time of 0.291245 on 1 procs for 513 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.863297657 -407.868861271 -407.868861271 Force two-norm initial, final = 1.74657 2.60565e-06 Force max component initial, final = 1.48163 1.6169e-06 Final line search alpha, max atom move = 1 1.6169e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21862 | 0.21862 | 0.21862 | 0.0 | 75.06 Neigh | 0.023484 | 0.023484 | 0.023484 | 0.0 | 8.06 Comm | 0.012568 | 0.012568 | 0.012568 | 0.0 | 4.32 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.17 Other | | 0.03599 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118624 -407.76125 -407.76125 823.46771 1529.7262 -166.44082 1107.1178 -407.76125 0 118700 -407.76793 -407.76793 -7.1372352 -20.491209 4.4509575 -5.3714535 -407.76793 0 118800 -407.76798 -407.76798 3.4345952 5.8689581 1.478634 2.9561936 -407.76798 0 118900 -407.76798 -407.76798 -0.28870368 -0.20148832 -0.23502978 -0.42959296 -407.76798 0 119000 -407.76798 -407.76798 -0.01666648 0.18055895 -0.13699411 -0.093564275 -407.76798 0 119100 -407.76798 -407.76798 -0.016063923 -0.028131896 -0.063129094 0.043069222 -407.76798 0 119200 -407.76798 -407.76798 -0.011887926 0.0001402192 -0.02162703 -0.014176966 -407.76798 0 119247 -407.76798 -407.76798 0.020492516 0.013491271 0.020591522 0.027394754 -407.76798 0 Loop time of 0.363741 on 1 procs for 623 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.761254843 -407.767982108 -407.767982108 Force two-norm initial, final = 1.66114 3.43263e-05 Force max component initial, final = 1.31224 2.35088e-05 Final line search alpha, max atom move = 1 2.35088e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27897 | 0.27897 | 0.27897 | 0.0 | 76.69 Neigh | 0.022853 | 0.022853 | 0.022853 | 0.0 | 6.28 Comm | 0.015486 | 0.015486 | 0.015486 | 0.0 | 4.26 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.18 Other | | 0.04567 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119247 -407.64959 -407.64959 271.18621 264.46933 -184.31443 733.40374 -407.64959 0 119300 -407.65318 -407.65318 30.501356 6.2295262 103.38478 -18.110241 -407.65318 0 119400 -407.65327 -407.65327 -0.87155063 -8.3945761 7.3038393 -1.5239151 -407.65327 0 119500 -407.65328 -407.65328 1.9562695 1.4091242 0.97882069 3.4808636 -407.65328 0 119600 -407.65328 -407.65328 0.066146974 -0.76415332 1.1146039 -0.15200967 -407.65328 0 119700 -407.65328 -407.65328 0.00025394535 0.001823005 -0.0055662584 0.0045050895 -407.65328 0 119763 -407.65328 -407.65328 -0.0011206475 -0.00070655659 -0.0044716829 0.001816297 -407.65328 0 Loop time of 0.350613 on 1 procs for 516 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.649591247 -407.653279465 -407.653279465 Force two-norm initial, final = 0.734011 4.45026e-06 Force max component initial, final = 0.629474 3.8393e-06 Final line search alpha, max atom move = 1 3.8393e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27297 | 0.27297 | 0.27297 | 0.0 | 77.86 Neigh | 0.025925 | 0.025925 | 0.025925 | 0.0 | 7.39 Comm | 0.013446 | 0.013446 | 0.013446 | 0.0 | 3.83 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.16 Other | | 0.03762 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119763 -407.52351 -407.52351 -490.02865 -1373.1115 -267.53258 170.55815 -407.52351 0 119800 -407.52452 -407.52452 -6.4657481 -17.221431 -14.039846 11.864033 -407.52452 0 119900 -407.52454 -407.52454 -0.46984618 -0.072631868 -1.5083629 0.17145624 -407.52454 0 120000 -407.52455 -407.52455 -0.020509094 -0.10528432 -0.013617227 0.057374264 -407.52455 0 120100 -407.52455 -407.52455 0.094321481 0.061658268 0.044894785 0.17641139 -407.52455 0 120197 -407.52455 -407.52455 5.7316632e-05 0.00037416833 6.2639721e-05 -0.00026485815 -407.52455 0 Loop time of 0.247901 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.523508222 -407.524553479 -407.524553479 Force two-norm initial, final = 1.2143 4.2873e-07 Force max component initial, final = 1.17875 3.21339e-07 Final line search alpha, max atom move = 1 3.21339e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18803 | 0.18803 | 0.18803 | 0.0 | 75.85 Neigh | 0.017526 | 0.017526 | 0.017526 | 0.0 | 7.07 Comm | 0.010593 | 0.010593 | 0.010593 | 0.0 | 4.27 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.17 Other | | 0.03122 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120197 -407.38636 -407.38636 -804.92533 -2075.313 -326.35218 -13.110805 -407.38636 0 120200 -407.38733 -407.38733 -53.447315 -8.5938037 0.6862839 -152.43442 -407.38733 0 120300 -407.38737 -407.38737 -0.085637768 -0.04857162 0.074725824 -0.28306751 -407.38737 0 120400 -407.38737 -407.38737 -0.073079692 -0.00054548671 -0.044658207 -0.17403538 -407.38737 0 120500 -407.38737 -407.38737 -0.023437683 -0.074850723 0.016594495 -0.012056822 -407.38737 0 120600 -407.38737 -407.38737 -0.00097097323 -0.075449535 0.083510064 -0.010973449 -407.38737 0 120700 -407.38737 -407.38737 0.00016012304 9.3854254e-05 0.00036693284 1.9582042e-05 -407.38737 0 120800 -407.38737 -407.38737 6.6708226e-06 2.9141709e-05 9.0083419e-06 -1.8137583e-05 -407.38737 0 120900 -407.38737 -407.38737 -1.395645e-06 -2.4387792e-06 -5.8575929e-07 -1.1623965e-06 -407.38737 0 121000 -407.38737 -407.38737 9.0427272e-09 1.6388564e-09 1.498763e-09 2.3990562e-08 -407.38737 0 121100 -407.38737 -407.38737 2.5445189e-10 -6.1551773e-11 9.8638173e-11 7.2626926e-10 -407.38737 0 121111 -407.38737 -407.38737 1.6158358e-09 3.354604e-10 4.7558615e-10 4.036461e-09 -407.38737 0 Loop time of 0.482306 on 1 procs for 914 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.386361867 -407.387368656 -407.387368656 Force two-norm initial, final = 1.80309 3.91377e-12 Force max component initial, final = 1.78094 3.46095e-12 Final line search alpha, max atom move = 1 3.46095e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39032 | 0.39032 | 0.39032 | 0.0 | 80.93 Neigh | 0.0061631 | 0.0061631 | 0.0061631 | 0.0 | 1.28 Comm | 0.01865 | 0.01865 | 0.01865 | 0.0 | 3.87 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.04 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.18 Other | | 0.06612 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 121111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121111 -407.25075 -407.25075 -621.97632 -1778.6211 -300.90786 213.59997 -407.25075 0 121200 -407.25192 -407.25192 -7.6685003 -11.282962 -14.519181 2.7966417 -407.25192 0 121300 -407.25192 -407.25192 1.0812231 0.16794535 2.9001496 0.17557427 -407.25192 0 121400 -407.25192 -407.25192 0.078854142 -0.15367645 0.64303897 -0.2528001 -407.25192 0 121500 -407.25192 -407.25192 0.39929648 0.29991874 0.18850578 0.70946491 -407.25192 0 121600 -407.25192 -407.25192 0.14548035 0.025948538 0.15352391 0.2569686 -407.25192 0 121700 -407.25192 -407.25192 0.025758647 0.074920011 0.0088933418 -0.0065374119 -407.25192 0 121800 -407.25192 -407.25192 0.015107551 0.022608909 -0.0037952743 0.026509017 -407.25192 0 121833 -407.25192 -407.25192 -0.00033111157 -0.0056709891 -0.0082194227 0.012897077 -407.25192 0 Loop time of 0.449705 on 1 procs for 722 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.250745371 -407.251923584 -407.251923584 Force two-norm initial, final = 1.56068 1.40412e-05 Force max component initial, final = 1.52547 1.10533e-05 Final line search alpha, max atom move = 1 1.10533e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33195 | 0.33195 | 0.33195 | 0.0 | 73.81 Neigh | 0.018806 | 0.018806 | 0.018806 | 0.0 | 4.18 Comm | 0.033244 | 0.033244 | 0.033244 | 0.0 | 7.39 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.16 Other | | 0.06488 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121833 -407.12438 -407.12438 -300.5411 -1221.1406 -218.34522 537.86252 -407.12438 0 121900 -407.12621 -407.12621 12.328207 -16.268914 -3.6292551 56.882791 -407.12621 0 122000 -407.12625 -407.12625 6.0825977 18.702926 -18.768103 18.312971 -407.12625 0 122100 -407.12625 -407.12625 -6.3025648 -4.5967022 -10.09767 -4.2133224 -407.12625 0 122200 -407.12625 -407.12625 -0.033705284 0.13711691 -0.092443711 -0.14578905 -407.12625 0 122300 -407.12625 -407.12625 0.035702646 0.031244504 0.032700203 0.043163232 -407.12625 0 122400 -407.12625 -407.12625 0.00484933 0.0032442936 -0.0049822266 0.016285923 -407.12625 0 122500 -407.12625 -407.12625 -0.0019625957 -0.0020992016 -0.0050737334 0.0012851478 -407.12625 0 122510 -407.12625 -407.12625 -0.0037327056 -0.0012657407 -0.0099546405 2.2264401e-05 -407.12625 0 Loop time of 0.39139 on 1 procs for 677 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.124379403 -407.126252912 -407.126252912 Force two-norm initial, final = 1.17044 9.11292e-06 Force max component initial, final = 1.04691 8.53176e-06 Final line search alpha, max atom move = 1 8.53176e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30538 | 0.30538 | 0.30538 | 0.0 | 78.02 Neigh | 0.01745 | 0.01745 | 0.01745 | 0.0 | 4.46 Comm | 0.016527 | 0.016527 | 0.016527 | 0.0 | 4.22 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.04 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.19 Other | | 0.05115 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122510 -407.01454 -407.01454 -64.735342 -788.44873 -140.70523 734.94793 -407.01454 0 122600 -407.01708 -407.01708 30.650026 19.960254 6.4980204 65.491805 -407.01708 0 122700 -407.01712 -407.01712 0.09676361 1.9750548 -2.046349 0.36158506 -407.01712 0 122800 -407.01712 -407.01712 0.039257576 0.24535596 0.19865997 -0.3262432 -407.01712 0 122900 -407.01712 -407.01712 -0.0011512776 0.0045189191 -0.045292571 0.037319819 -407.01712 0 123000 -407.01712 -407.01712 -1.4409933e-05 -0.00064691107 -0.0011035698 0.001707251 -407.01712 0 123100 -407.01712 -407.01712 2.155289e-06 -5.7195975e-06 -7.2532834e-05 8.4718299e-05 -407.01712 0 123200 -407.01712 -407.01712 2.7024383e-06 -1.3099003e-05 4.7573136e-07 2.0730587e-05 -407.01712 0 123300 -407.01712 -407.01712 6.387194e-08 2.4059402e-07 7.6307873e-09 -5.6608989e-08 -407.01712 0 123321 -407.01712 -407.01712 -2.4235755e-08 -1.9154773e-08 -9.3462542e-09 -4.4206238e-08 -407.01712 0 Loop time of 0.452335 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.014536355 -407.017117136 -407.017117136 Force two-norm initial, final = 0.953739 5.06828e-11 Force max component initial, final = 0.675853 3.78809e-11 Final line search alpha, max atom move = 1 3.78809e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35787 | 0.35787 | 0.35787 | 0.0 | 79.12 Neigh | 0.015935 | 0.015935 | 0.015935 | 0.0 | 3.52 Comm | 0.018652 | 0.018652 | 0.018652 | 0.0 | 4.12 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.19 Other | | 0.05886 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123321 -406.92538 -406.92538 79.959906 -501.95313 -76.222475 818.05532 -406.92538 0 123400 -406.92822 -406.92822 11.984362 14.947849 7.9531653 13.052073 -406.92822 0 123500 -406.92827 -406.92827 12.445994 19.629925 0.25042869 17.45763 -406.92827 0 123600 -406.92827 -406.92827 -1.6857474 -1.7937594 -0.82146672 -2.4420162 -406.92827 0 123700 -406.92827 -406.92827 0.028319814 -0.14455255 0.34666223 -0.11715023 -406.92827 0 123800 -406.92827 -406.92827 0.022114311 0.026814265 0.0059990846 0.033529584 -406.92827 0 123877 -406.92827 -406.92827 0.0017620587 -0.0020139529 0.0022941093 0.0050060197 -406.92827 0 Loop time of 0.511635 on 1 procs for 556 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.925378517 -406.928272771 -406.928272771 Force two-norm initial, final = 0.853594 6.13261e-06 Force max component initial, final = 0.70126 4.29042e-06 Final line search alpha, max atom move = 1 4.29042e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38053 | 0.38053 | 0.38053 | 0.0 | 74.38 Neigh | 0.031586 | 0.031586 | 0.031586 | 0.0 | 6.17 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 2.94 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.12 Other | | 0.08373 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123877 -406.85747 -406.85747 154.93478 -285.66264 -30.927656 781.39465 -406.85747 0 123900 -406.85979 -406.85979 -22.110024 -17.203809 -43.161926 -5.9643359 -406.85979 0 124000 -406.86002 -406.86002 11.501024 16.200097 10.650545 7.6524314 -406.86002 0 124100 -406.86002 -406.86002 2.3976599 3.0712469 1.9408673 2.1808654 -406.86002 0 124200 -406.86003 -406.86003 -0.73874178 -0.85472302 -0.20871806 -1.1527842 -406.86003 0 124300 -406.86003 -406.86003 0.0022931707 0.0089386751 0.010459491 -0.012518654 -406.86003 0 124400 -406.86003 -406.86003 0.0066799101 -0.0021136499 0.0098675885 0.012285792 -406.86003 0 124500 -406.86003 -406.86003 0.00021063427 0.00015093012 0.00040622526 7.4747431e-05 -406.86003 0 124600 -406.86003 -406.86003 0.00017460313 0.00020277106 0.00014560604 0.00017543228 -406.86003 0 124618 -406.86003 -406.86003 3.1039053e-06 6.2641679e-06 -7.271876e-06 1.0319424e-05 -406.86003 0 Loop time of 0.436002 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.857467849 -406.860025311 -406.860025311 Force two-norm initial, final = 0.743149 1.65715e-08 Force max component initial, final = 0.669933 8.84642e-09 Final line search alpha, max atom move = 1 8.84642e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33096 | 0.33096 | 0.33096 | 0.0 | 75.91 Neigh | 0.030301 | 0.030301 | 0.030301 | 0.0 | 6.95 Comm | 0.018449 | 0.018449 | 0.018449 | 0.0 | 4.23 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.04 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.18 Other | | 0.05537 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124618 -406.80911 -406.80911 171.27209 -142.33399 -4.2981204 660.44839 -406.80911 0 124700 -406.81089 -406.81089 -9.0442982 -8.6203075 -3.8521215 -14.660466 -406.81089 0 124800 -406.81092 -406.81092 -0.58992711 -0.90136372 -0.041661067 -0.82675654 -406.81092 0 124900 -406.81092 -406.81092 0.17570857 0.34163793 -0.65445159 0.83993937 -406.81092 0 125000 -406.81092 -406.81092 -0.47008977 -0.16271836 0.34762697 -1.5951779 -406.81092 0 125100 -406.81092 -406.81092 -0.010653141 -0.010183562 -0.0049534412 -0.01682242 -406.81092 0 125163 -406.81092 -406.81092 -0.00011781152 0.00095479774 -0.00081699903 -0.00049123328 -406.81092 0 Loop time of 0.315238 on 1 procs for 545 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.809108414 -406.810918957 -406.810918957 Force two-norm initial, final = 0.605292 1.17146e-06 Force max component initial, final = 0.566348 8.18975e-07 Final line search alpha, max atom move = 1 8.18975e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24488 | 0.24488 | 0.24488 | 0.0 | 77.68 Neigh | 0.016429 | 0.016429 | 0.016429 | 0.0 | 5.21 Comm | 0.013668 | 0.013668 | 0.013668 | 0.0 | 4.34 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.17 Other | | 0.03961 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125163 -406.77762 -406.77762 141.64757 -62.776237 7.3669349 480.35201 -406.77762 0 125200 -406.77852 -406.77852 -27.612447 0.54645391 -78.347347 -5.0364482 -406.77852 0 125300 -406.77858 -406.77858 -4.3942681 -2.6274054 -4.0435028 -6.511896 -406.77858 0 125400 -406.77859 -406.77859 0.2751588 1.2824632 -0.52471707 0.06773031 -406.77859 0 125500 -406.77859 -406.77859 0.35013794 0.55537833 0.22626251 0.26877298 -406.77859 0 125600 -406.77859 -406.77859 0.31230669 0.034741305 0.45348574 0.44869303 -406.77859 0 125700 -406.77859 -406.77859 0.13685456 0.37184278 0.039279364 -0.00055846557 -406.77859 0 125800 -406.77859 -406.77859 0.081698667 0.010050835 0.10489267 0.13015249 -406.77859 0 125900 -406.77859 -406.77859 0.28339096 0.4293704 0.10771242 0.31309007 -406.77859 0 126000 -406.77859 -406.77859 -0.11070366 -0.047126455 -0.15990632 -0.12507821 -406.77859 0 126100 -406.77859 -406.77859 -0.0019620927 -0.0040530762 0.0036401245 -0.0054733263 -406.77859 0 126200 -406.77859 -406.77859 0.038544285 0.034148587 0.03172802 0.049756247 -406.77859 0 126300 -406.77859 -406.77859 3.2676126e-07 -1.441184e-05 -4.8181664e-06 2.021029e-05 -406.77859 0 126400 -406.77859 -406.77859 2.1859244e-07 3.3322073e-07 -2.5427635e-08 3.4798423e-07 -406.77859 0 126500 -406.77859 -406.77859 -7.4263393e-09 -2.0272671e-08 -1.0063857e-08 8.0575097e-09 -406.77859 0 126506 -406.77859 -406.77859 -3.4488158e-09 -1.981133e-09 -7.3833346e-09 -9.8197985e-10 -406.77859 0 Loop time of 0.795364 on 1 procs for 1343 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.777618286 -406.778585296 -406.778585296 Force two-norm initial, final = 0.434902 6.94468e-12 Force max component initial, final = 0.411987 6.33334e-12 Final line search alpha, max atom move = 1 6.33334e-12 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63522 | 0.63522 | 0.63522 | 0.0 | 79.87 Neigh | 0.019592 | 0.019592 | 0.019592 | 0.0 | 2.46 Comm | 0.031224 | 0.031224 | 0.031224 | 0.0 | 3.93 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.04 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.22 Other | | 0.1073 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126506 -406.76093 -406.76093 88.193646 -19.418098 8.9791643 275.01987 -406.76093 0 126600 -406.76129 -406.76129 0.50847016 0.93275651 -0.41887378 1.0115278 -406.76129 0 126700 -406.76129 -406.76129 -0.2915844 0.9342788 -0.23107727 -1.5779547 -406.76129 0 126800 -406.76129 -406.76129 0.0041328301 -0.076899819 0.013488131 0.075810178 -406.76129 0 126900 -406.76129 -406.76129 4.7945452e-05 -0.0010710577 0.00087653468 0.00033835936 -406.76129 0 127000 -406.76129 -406.76129 -7.5119263e-06 -5.7004823e-06 -5.0759418e-06 -1.1759355e-05 -406.76129 0 127100 -406.76129 -406.76129 -4.8894327e-07 -6.6834554e-07 -1.9393617e-07 -6.0454809e-07 -406.76129 0 127200 -406.76129 -406.76129 1.2436683e-08 6.5371895e-09 2.0791157e-08 9.9817022e-09 -406.76129 0 127211 -406.76129 -406.76129 -1.1540512e-08 -9.7890412e-09 -3.1579608e-09 -2.1674534e-08 -406.76129 0 Loop time of 0.39757 on 1 procs for 705 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.760927032 -406.761290395 -406.761290395 Force two-norm initial, final = 0.249322 2.07137e-11 Force max component initial, final = 0.235912 1.85923e-11 Final line search alpha, max atom move = 1 1.85923e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31341 | 0.31341 | 0.31341 | 0.0 | 78.83 Neigh | 0.013494 | 0.013494 | 0.013494 | 0.0 | 3.39 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 4.06 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.18 Other | | 0.05369 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127211 -406.75817 -406.75817 16.132708 -2.818672 1.8326918 49.384105 -406.75817 0 127300 -406.75824 -406.75824 0.27878014 -0.63014399 4.7757942 -3.3093098 -406.75824 0 127400 -406.75825 -406.75825 -0.30149511 0.36934217 -0.77461737 -0.49921014 -406.75825 0 127500 -406.75825 -406.75825 -0.33561674 -1.0546553 -0.44071792 0.48852295 -406.75825 0 127600 -406.75825 -406.75825 -0.015826882 -0.024650071 -0.049316591 0.026486015 -406.75825 0 127679 -406.75825 -406.75825 0.0012540788 0.0017865893 0.0021111273 -0.00013548031 -406.75825 0 Loop time of 0.260222 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.758173008 -406.758247142 -406.758247142 Force two-norm initial, final = 0.055216 2.49503e-06 Force max component initial, final = 0.0423654 1.81111e-06 Final line search alpha, max atom move = 1 1.81111e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20862 | 0.20862 | 0.20862 | 0.0 | 80.17 Neigh | 0.0065126 | 0.0065126 | 0.0065126 | 0.0 | 2.50 Comm | 0.010452 | 0.010452 | 0.010452 | 0.0 | 4.02 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.19 Other | | 0.03406 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 127679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127679 -406.76918 -406.76918 -57.983199 9.415011 -6.5756293 -176.78898 -406.76918 0 127700 -406.76935 -406.76935 1.8575021 4.1910382 5.5314145 -4.1499465 -406.76935 0 127800 -406.76937 -406.76937 4.8934961 3.6477521 3.0860121 7.946724 -406.76937 0 127900 -406.76937 -406.76937 0.067114711 0.11505033 -0.00068312042 0.086976921 -406.76937 0 128000 -406.76937 -406.76937 -0.34503933 -0.46077695 -0.18758929 -0.38675175 -406.76937 0 128073 -406.76937 -406.76937 0.0033596886 -0.0043430409 0.0073430781 0.0070790285 -406.76937 0 Loop time of 0.236442 on 1 procs for 394 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 = -406.769179404 -406.769370316 -406.769370316 Force two-norm initial, final = 0.162003 1.33966e-05 Force max component initial, final = 0.151665 6.29922e-06 Final line search alpha, max atom move = 1 6.29922e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18434 | 0.18434 | 0.18434 | 0.0 | 77.97 Neigh | 0.010874 | 0.010874 | 0.010874 | 0.0 | 4.60 Comm | 0.0097933 | 0.0097933 | 0.0097933 | 0.0 | 4.14 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.18 Other | | 0.03092 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128073 -406.79442 -406.79442 -116.36737 40.849824 -7.9449012 -382.00705 -406.79442 0 128100 -406.79502 -406.79502 -9.2692751 20.654871 -47.962596 -0.50010016 -406.79502 0 128200 -406.79507 -406.79507 -0.67263082 -2.9359754 -1.4659001 2.383983 -406.79507 0 128300 -406.79507 -406.79507 -3.6643343 -1.6165444 -2.511758 -6.8647005 -406.79507 0 128400 -406.79508 -406.79508 0.0011084089 0.0049663876 0.0025056385 -0.0041467994 -406.79508 0 128500 -406.79508 -406.79508 0.0001064092 0.00027271996 0.00068980034 -0.00064329271 -406.79508 0 128600 -406.79508 -406.79508 1.9068054e-06 7.2445734e-06 -6.4568207e-06 4.9326635e-06 -406.79508 0 128667 -406.79508 -406.79508 4.8230959e-08 1.7674072e-06 8.106941e-07 -2.4334084e-06 -406.79508 0 Loop time of 0.355108 on 1 procs for 594 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.794422447 -406.795075012 -406.795075012 Force two-norm initial, final = 0.345293 2.68699e-09 Force max component initial, final = 0.327701 2.0875e-09 Final line search alpha, max atom move = 1 2.0875e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27474 | 0.27474 | 0.27474 | 0.0 | 77.37 Neigh | 0.018862 | 0.018862 | 0.018862 | 0.0 | 5.31 Comm | 0.014818 | 0.014818 | 0.014818 | 0.0 | 4.17 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.18 Other | | 0.04592 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128667 -406.83533 -406.83533 -150.45002 105.39438 1.0142153 -557.75866 -406.83533 0 128700 -406.83658 -406.83658 91.111088 91.01519 66.704404 115.61367 -406.83658 0 128800 -406.83669 -406.83669 -1.6567615 -0.67227618 -1.6259651 -2.6720432 -406.83669 0 128900 -406.83669 -406.83669 3.4068531 3.7124295 5.7711545 0.73697536 -406.83669 0 129000 -406.83669 -406.83669 0.63245213 0.97140914 0.07413324 0.851814 -406.83669 0 129100 -406.83669 -406.83669 0.0078409497 -0.014003762 0.014541199 0.022985412 -406.83669 0 129200 -406.83669 -406.83669 0.0020329274 -0.0017094988 -0.00098706936 0.0087953504 -406.83669 0 129300 -406.83669 -406.83669 0.0006564862 -0.000575783 -0.00015416696 0.0026994086 -406.83669 0 129314 -406.83669 -406.83669 0.0011856766 0.0010723751 -3.806122e-05 0.002522716 -406.83669 0 Loop time of 0.385191 on 1 procs for 647 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.835325237 -406.836692384 -406.836692384 Force two-norm initial, final = 0.508594 2.40345e-06 Force max component initial, final = 0.47841 2.16391e-06 Final line search alpha, max atom move = 1 2.16391e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29962 | 0.29962 | 0.29962 | 0.0 | 77.78 Neigh | 0.019457 | 0.019457 | 0.019457 | 0.0 | 5.05 Comm | 0.015921 | 0.015921 | 0.015921 | 0.0 | 4.13 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.04 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.19 Other | | 0.04931 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129314 -406.89429 -406.89429 -152.04099 219.32704 20.373243 -695.82324 -406.89429 0 129400 -406.89642 -406.89642 -14.669109 -14.099048 -16.36973 -13.538548 -406.89642 0 129500 -406.89646 -406.89646 0.1683406 2.1210091 0.53147346 -2.1474608 -406.89646 0 129600 -406.89646 -406.89646 -0.47672987 -0.14574732 -0.49927421 -0.78516808 -406.89646 0 129700 -406.89646 -406.89646 0.083009488 0.62185055 -0.60441579 0.2315937 -406.89646 0 129748 -406.89646 -406.89646 0.00062041947 -0.0046663066 0.0023517142 0.0041758508 -406.89646 0 Loop time of 0.264276 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.894286141 -406.896458727 -406.896458727 Force two-norm initial, final = 0.652076 6.09702e-06 Force max component initial, final = 0.596732 4.00053e-06 Final line search alpha, max atom move = 1 4.00053e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19214 | 0.19214 | 0.19214 | 0.0 | 72.71 Neigh | 0.028666 | 0.028666 | 0.028666 | 0.0 | 10.85 Comm | 0.01156 | 0.01156 | 0.01156 | 0.0 | 4.37 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.18 Other | | 0.03136 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129748 -406.9737 -406.9737 -98.650881 406.65979 56.754784 -759.36722 -406.9737 0 129800 -406.97627 -406.97627 47.61248 -25.954993 69.352256 99.440177 -406.97627 0 129900 -406.97636 -406.97636 -3.0639645 -4.0441937 -4.8971245 -0.25057536 -406.97636 0 130000 -406.97636 -406.97636 -0.86216882 0.02807755 -1.3672964 -1.2472876 -406.97636 0 130100 -406.97636 -406.97636 -0.049391128 -0.4559666 0.3752826 -0.067489383 -406.97636 0 130200 -406.97636 -406.97636 -0.073673406 -0.10139636 -0.085547183 -0.034076676 -406.97636 0 130300 -406.97636 -406.97636 0.0014554681 0.0026606576 0.0053219891 -0.0036162425 -406.97636 0 130400 -406.97636 -406.97636 -7.774437e-06 -3.6403089e-05 6.0063749e-06 7.0734031e-06 -406.97636 0 130500 -406.97636 -406.97636 1.738516e-08 4.2855607e-06 -3.8318359e-06 -4.0156934e-07 -406.97636 0 130511 -406.97636 -406.97636 -5.5944598e-08 -2.180523e-08 1.0448486e-07 -2.5051342e-07 -406.97636 0 Loop time of 0.432824 on 1 procs for 763 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.973697348 -406.976361296 -406.976361296 Force two-norm initial, final = 0.766677 4.32697e-10 Force max component initial, final = 0.651099 2.14831e-10 Final line search alpha, max atom move = 1 2.14831e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33793 | 0.33793 | 0.33793 | 0.0 | 78.08 Neigh | 0.020416 | 0.020416 | 0.020416 | 0.0 | 4.72 Comm | 0.017847 | 0.017847 | 0.017847 | 0.0 | 4.12 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.04 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.17 Other | | 0.05574 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130511 -407.07435 -407.07435 3.9906103 652.0894 109.25656 -749.37412 -407.07435 0 130600 -407.07702 -407.07702 -4.8518106 -21.468959 17.072065 -10.158538 -407.07702 0 130700 -407.07706 -407.07706 -0.07963321 -0.1614434 -1.2082377 1.1307814 -407.07706 0 130800 -407.07706 -407.07706 -0.37770654 -0.49513407 -0.096898016 -0.54108754 -407.07706 0 130900 -407.07706 -407.07706 0.092158005 0.09458153 0.11429187 0.067600612 -407.07706 0 131000 -407.07706 -407.07706 -6.5581707e-05 -0.00060176382 0.00061530851 -0.00021028981 -407.07706 0 131100 -407.07706 -407.07706 -5.6232553e-07 1.4363714e-06 -1.7963213e-06 -1.3270267e-06 -407.07706 0 131200 -407.07706 -407.07706 1.3216089e-07 1.928164e-07 3.4561235e-08 1.6910504e-07 -407.07706 0 131239 -407.07706 -407.07706 -1.2979617e-08 -5.9389252e-09 -1.6453959e-08 -1.6545967e-08 -407.07706 0 Loop time of 0.404487 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.074346522 -407.077063667 -407.077063667 Force two-norm initial, final = 0.879429 2.32513e-11 Force max component initial, final = 0.64242 1.41883e-11 Final line search alpha, max atom move = 1 1.41883e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31079 | 0.31079 | 0.31079 | 0.0 | 76.84 Neigh | 0.025692 | 0.025692 | 0.025692 | 0.0 | 6.35 Comm | 0.016854 | 0.016854 | 0.016854 | 0.0 | 4.17 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.16 Other | | 0.05038 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131239 -407.19442 -407.19442 181.76623 1011.3785 178.80994 -644.88973 -407.19442 0 131300 -407.19663 -407.19663 25.743514 7.5790336 80.364891 -10.713382 -407.19663 0 131400 -407.19667 -407.19667 -1.1500328 -2.2932396 -1.014506 -0.14235284 -407.19667 0 131500 -407.19667 -407.19667 -1.7003402 -0.56283653 -1.7095687 -2.8286154 -407.19667 0 131600 -407.19667 -407.19667 2.7313747 4.0248369 0.41517922 3.7541079 -407.19667 0 131700 -407.19667 -407.19667 0.016225209 -0.0046756002 -0.14280406 0.19615528 -407.19667 0 131800 -407.19667 -407.19667 0.042060343 0.01476649 0.048073377 0.063341161 -407.19667 0 131900 -407.19667 -407.19667 0.015207424 0.031024731 0.0066612448 0.0079362967 -407.19667 0 132000 -407.19667 -407.19667 -0.00052289678 -0.000589056 -0.00044159631 -0.00053803802 -407.19667 0 132100 -407.19667 -407.19667 -3.2340672e-06 1.2982795e-05 -2.183663e-05 -8.4836718e-07 -407.19667 0 132200 -407.19667 -407.19667 1.4316823e-08 -7.9034722e-09 3.9788311e-08 1.1065629e-08 -407.19667 0 132300 -407.19667 -407.19667 5.9936476e-09 1.0710701e-08 5.8240032e-09 1.4462387e-09 -407.19667 0 132361 -407.19667 -407.19667 2.1824502e-09 2.3433943e-09 1.5030793e-09 2.700877e-09 -407.19667 0 Loop time of 0.618382 on 1 procs for 1122 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.194422077 -407.19667273 -407.19667273 Force two-norm initial, final = 1.05393 3.60172e-12 Force max component initial, final = 0.86694 2.31616e-12 Final line search alpha, max atom move = 1 2.31616e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48397 | 0.48397 | 0.48397 | 0.0 | 78.26 Neigh | 0.023742 | 0.023742 | 0.023742 | 0.0 | 3.84 Comm | 0.025876 | 0.025876 | 0.025876 | 0.0 | 4.18 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.04 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.18 Other | | 0.08342 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132361 -407.32803 -407.32803 451.86769 1518.4372 261.97914 -424.81325 -407.32803 0 132400 -407.32949 -407.32949 -36.096504 -46.074434 -19.626543 -42.588535 -407.32949 0 132500 -407.32953 -407.32953 3.5536688 13.941307 -7.5438142 4.2635137 -407.32953 0 132600 -407.32955 -407.32955 -1.8700068 -0.36467191 -6.0784859 0.83313738 -407.32955 0 132700 -407.32955 -407.32955 -0.30720925 -0.075165068 -0.86850935 0.022046678 -407.32955 0 132800 -407.32955 -407.32955 0.048598529 0.12468337 0.029861485 -0.0087492717 -407.32955 0 132900 -407.32955 -407.32955 1.6805246e-05 -6.2283783e-06 0.00021586266 -0.00015921854 -407.32955 0 133000 -407.32955 -407.32955 -0.00029132082 -0.00043153627 -0.00022810415 -0.00021432204 -407.32955 0 133100 -407.32955 -407.32955 -4.0648875e-08 3.6253478e-09 -1.5668286e-07 3.1110884e-08 -407.32955 0 133155 -407.32955 -407.32955 1.9627327e-07 2.6785395e-07 1.8776139e-07 1.3320449e-07 -407.32955 0 Loop time of 0.427955 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.328028762 -407.329547526 -407.329547526 Force two-norm initial, final = 1.37548 3.03826e-10 Force max component initial, final = 1.30163 2.29477e-10 Final line search alpha, max atom move = 1 2.29477e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33282 | 0.33282 | 0.33282 | 0.0 | 77.77 Neigh | 0.020227 | 0.020227 | 0.020227 | 0.0 | 4.73 Comm | 0.018203 | 0.018203 | 0.018203 | 0.0 | 4.25 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.04 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.20 Other | | 0.05568 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133155 -407.46705 -407.46705 736.93289 2034.3315 330.80537 -154.33818 -407.46705 0 133200 -407.4682 -407.4682 0.11474401 -4.4605023 9.8614636 -5.0567293 -407.4682 0 133300 -407.46821 -407.46821 1.9976537 2.7090481 0.87539023 2.4085228 -407.46821 0 133400 -407.46821 -407.46821 0.15555578 0.55233017 0.22472827 -0.31039112 -407.46821 0 133500 -407.46822 -407.46822 -0.30982831 -0.52388978 -0.27353985 -0.13205529 -407.46822 0 133600 -407.46822 -407.46822 -0.078060192 0.15976169 -0.033669676 -0.36027259 -407.46822 0 133687 -407.46822 -407.46822 -0.00024139062 -0.0077794941 -0.002357032 0.0094123542 -407.46822 0 Loop time of 0.307926 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.467045994 -407.468215209 -407.468215209 Force two-norm initial, final = 1.77311 1.1489e-05 Force max component initial, final = 1.74433 8.07751e-06 Final line search alpha, max atom move = 1 8.07751e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2355 | 0.2355 | 0.2355 | 0.0 | 76.48 Neigh | 0.019349 | 0.019349 | 0.019349 | 0.0 | 6.28 Comm | 0.013096 | 0.013096 | 0.013096 | 0.0 | 4.25 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.04 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.18 Other | | 0.03931 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133687 -407.6021 -407.6021 681.45116 1864.8241 312.81831 -133.28897 -407.6021 0 133700 -407.60302 -407.60302 52.025375 43.70405 71.931846 40.440229 -407.60302 0 133800 -407.60306 -407.60306 -2.1776513 2.1376485 -2.9815954 -5.689007 -407.60306 0 133900 -407.60306 -407.60306 0.61770332 0.96908689 -1.6343447 2.5183677 -407.60306 0 134000 -407.60306 -407.60306 -0.21006822 -0.011519972 -0.34910952 -0.26957518 -407.60306 0 134100 -407.60306 -407.60306 -0.014852855 -0.013014613 -0.017223058 -0.014320893 -407.60306 0 134200 -407.60306 -407.60306 0.00020709132 0.00033777618 0.00020511382 7.8383966e-05 -407.60306 0 134300 -407.60306 -407.60306 -2.168749e-07 -7.171015e-07 5.7848967e-07 -5.1201288e-07 -407.60306 0 134400 -407.60306 -407.60306 -2.2776551e-10 4.8072409e-09 2.6673118e-10 -5.7572686e-09 -407.60306 0 134461 -407.60306 -407.60306 3.6497168e-09 -1.0041226e-09 1.0010148e-08 1.9431247e-09 -407.60306 0 Loop time of 0.423159 on 1 procs for 774 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.602100788 -407.603063392 -407.603063392 Force two-norm initial, final = 1.62678 9.77717e-12 Force max component initial, final = 1.59978 8.59341e-12 Final line search alpha, max atom move = 1 8.59341e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33991 | 0.33991 | 0.33991 | 0.0 | 80.33 Neigh | 0.01044 | 0.01044 | 0.01044 | 0.0 | 2.47 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 4.00 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.04 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.18 Other | | 0.05494 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 134461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134461 -407.72407 -407.72407 15.435781 451.98056 203.15845 -608.83166 -407.72407 0 134500 -407.72697 -407.72697 -13.834508 -15.551029 -35.308918 9.3564223 -407.72697 0 134600 -407.72718 -407.72718 6.9209297 15.628259 -0.68080429 5.8153345 -407.72718 0 134700 -407.72722 -407.72722 -0.83112998 1.2760553 0.48372317 -4.2531684 -407.72722 0 134800 -407.72722 -407.72722 -1.2569634 -1.7105016 -1.186511 -0.87387756 -407.72722 0 134900 -407.72722 -407.72722 0.0017259485 0.0077747695 0.0026950267 -0.0052919507 -407.72722 0 135000 -407.72722 -407.72722 0.00012534835 9.2489195e-06 0.00019401542 0.00017278072 -407.72722 0 135065 -407.72722 -407.72722 -1.7938636e-06 -1.1256346e-05 -2.1423936e-06 8.0171492e-06 -407.72722 0 Loop time of 0.368901 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.724073553 -407.727217406 -407.727217406 Force two-norm initial, final = 0.704047 1.80267e-08 Force max component initial, final = 0.522543 9.65771e-09 Final line search alpha, max atom move = 1 9.65771e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28285 | 0.28285 | 0.28285 | 0.0 | 76.67 Neigh | 0.023588 | 0.023588 | 0.023588 | 0.0 | 6.39 Comm | 0.015411 | 0.015411 | 0.015411 | 0.0 | 4.18 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.17 Other | | 0.04631 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135065 -407.83448 -407.83448 -712.50406 -1147.7619 141.50505 -1131.2553 -407.83448 0 135100 -407.84092 -407.84092 -26.053011 -107.07332 -6.7475039 35.661789 -407.84092 0 135200 -407.84155 -407.84155 1.9515765 3.2235022 2.0092806 0.62194668 -407.84155 0 135300 -407.84157 -407.84157 -0.82892474 -1.2228202 0.77254582 -2.0364999 -407.84157 0 135400 -407.84157 -407.84157 -0.23651702 -0.67301066 0.492824 -0.52936438 -407.84157 0 135500 -407.84157 -407.84157 -0.095364146 -0.07616288 -0.086498822 -0.12343074 -407.84157 0 135528 -407.84157 -407.84157 -0.00024944125 -0.00075539254 -0.0006400194 0.00064708819 -407.84157 0 Loop time of 0.286698 on 1 procs for 463 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.834478063 -407.841570445 -407.841570445 Force two-norm initial, final = 1.42401 3.41406e-06 Force max component initial, final = 0.985065 6.93273e-07 Final line search alpha, max atom move = 1 6.93273e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20857 | 0.20857 | 0.20857 | 0.0 | 72.75 Neigh | 0.031199 | 0.031199 | 0.031199 | 0.0 | 10.88 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 4.62 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.17 Other | | 0.03311 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135528 -407.93382 -407.93382 -942.74181 -1783.8516 183.30074 -1227.6746 -407.93382 0 135600 -407.94189 -407.94189 -27.313835 -4.8959226 11.248638 -88.294221 -407.94189 0 135700 -407.94202 -407.94202 -21.871377 -30.419606 -5.5470402 -29.647485 -407.94202 0 135800 -407.94202 -407.94202 -0.37914699 -2.4391901 0.47026341 0.83148575 -407.94202 0 135900 -407.94203 -407.94203 0.079794819 -0.19464353 0.49891316 -0.064885171 -407.94203 0 136000 -407.94203 -407.94203 0.0048624645 0.0065741896 -0.041871982 0.049885186 -407.94203 0 136100 -407.94203 -407.94203 0.00055792713 -0.00023497865 0.00091611354 0.00099264649 -407.94203 0 136200 -407.94203 -407.94203 3.9829477e-05 3.4263598e-05 7.0726233e-05 1.4498602e-05 -407.94203 0 136300 -407.94203 -407.94203 8.8867166e-08 2.7049722e-07 -3.5162083e-07 3.4772511e-07 -407.94203 0 136389 -407.94203 -407.94203 -7.5654879e-09 -3.3743547e-09 7.7717494e-09 -2.7093858e-08 -407.94203 0 Loop time of 0.518852 on 1 procs for 861 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.933816371 -407.942025074 -407.942025074 Force two-norm initial, final = 1.89518 2.44801e-11 Force max component initial, final = 1.53019 2.32347e-11 Final line search alpha, max atom move = 1 2.32347e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39478 | 0.39478 | 0.39478 | 0.0 | 76.09 Neigh | 0.030941 | 0.030941 | 0.030941 | 0.0 | 5.96 Comm | 0.025214 | 0.025214 | 0.025214 | 0.0 | 4.86 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.18 Other | | 0.06682 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136389 -408.01054 -408.01054 -777.54101 -1638.0956 284.39727 -978.92469 -408.01054 0 136400 -408.01514 -408.01514 189.20263 383.03742 512.01274 -327.44228 -408.01514 0 136500 -408.01598 -408.01598 -29.008807 -29.476547 -29.277312 -28.272562 -408.01598 0 136600 -408.01601 -408.01601 -0.92965579 7.0953692 -5.8478294 -4.0365071 -408.01601 0 136700 -408.01601 -408.01601 -0.29854892 -0.23577671 -0.36436123 -0.29550882 -408.01601 0 136800 -408.01601 -408.01601 -0.00017302313 0.0015931564 -0.0043519226 0.0022396969 -408.01601 0 136900 -408.01601 -408.01601 0.00041220993 0.00049727369 0.00066153158 7.7824509e-05 -408.01601 0 137000 -408.01601 -408.01601 1.5649648e-06 3.0538522e-06 -1.0060163e-07 1.7416439e-06 -408.01601 0 137100 -408.01601 -408.01601 -9.5200727e-09 -7.4586217e-09 -7.2292375e-09 -1.3872359e-08 -408.01601 0 137200 -408.01601 -408.01601 4.9471133e-09 1.4509362e-08 1.7595785e-09 -1.4276006e-09 -408.01601 0 137247 -408.01601 -408.01601 2.9270551e-09 5.7397216e-09 2.9608342e-09 8.0609558e-11 -408.01601 0 Loop time of 0.508357 on 1 procs for 858 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.010538953 -408.016014934 -408.016014934 Force two-norm initial, final = 1.67687 5.9198e-12 Force max component initial, final = 1.40428 4.92212e-12 Final line search alpha, max atom move = 1 4.92212e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39685 | 0.39685 | 0.39685 | 0.0 | 78.06 Neigh | 0.027828 | 0.027828 | 0.027828 | 0.0 | 5.47 Comm | 0.020319 | 0.020319 | 0.020319 | 0.0 | 4.00 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.18 Other | | 0.0623 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137247 -408.05501 -408.05501 -431.4253 -1165.9038 420.54137 -548.91347 -408.05501 0 137300 -408.05713 -408.05713 -1.2932301 -10.407324 -11.420366 17.947999 -408.05713 0 137400 -408.05721 -408.05721 -5.2616821 3.8893438 -7.8739502 -11.80044 -408.05721 0 137500 -408.05722 -408.05722 -1.5324685 -4.0366545 -2.3471246 1.7863736 -408.05722 0 137600 -408.05722 -408.05722 0.040028324 -0.034326985 -0.11369673 0.26810869 -408.05722 0 137700 -408.05722 -408.05722 0.016373611 0.073009601 -0.029300111 0.005411342 -408.05722 0 137800 -408.05722 -408.05722 0.0006098372 0.00060470215 0.00045515875 0.00076965072 -408.05722 0 137900 -408.05722 -408.05722 1.097566e-06 2.5839998e-07 7.3832771e-07 2.2959704e-06 -408.05722 0 137978 -408.05722 -408.05722 -4.3189817e-09 1.0165365e-07 -5.6444225e-08 -5.8166374e-08 -408.05722 0 Loop time of 0.405089 on 1 procs for 731 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.055006638 -408.057219035 -408.057219035 Force two-norm initial, final = 1.17332 1.20374e-10 Force max component initial, final = 0.998997 8.71376e-11 Final line search alpha, max atom move = 1 8.71376e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31477 | 0.31477 | 0.31477 | 0.0 | 77.70 Neigh | 0.019664 | 0.019664 | 0.019664 | 0.0 | 4.85 Comm | 0.017165 | 0.017165 | 0.017165 | 0.0 | 4.24 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.04 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.18 Other | | 0.05263 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137978 -408.06602 -408.06602 -36.35803 -625.63585 574.63967 -58.07791 -408.06602 0 138000 -408.06662 -408.06662 3.4082195 8.2492316 -0.40488672 2.3803136 -408.06662 0 138100 -408.06667 -408.06667 -0.43813186 -1.3700267 -0.80128696 0.85691807 -408.06667 0 138200 -408.06667 -408.06667 3.4336812 -0.59509881 2.5299093 8.366233 -408.06667 0 138300 -408.06667 -408.06667 0.98834478 0.62650795 2.2216 0.11692636 -408.06667 0 138400 -408.06667 -408.06667 0.01022689 0.012452467 -0.0024698824 0.020698084 -408.06667 0 138500 -408.06667 -408.06667 0.019690313 0.027225762 0.00037455798 0.031470618 -408.06667 0 138596 -408.06667 -408.06667 0.0079982296 0.0092259045 0.00095210671 0.013816678 -408.06667 0 Loop time of 0.364487 on 1 procs for 618 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.066024108 -408.066674009 -408.066674009 Force two-norm initial, final = 0.733806 1.4407e-05 Force max component initial, final = 0.535931 1.18357e-05 Final line search alpha, max atom move = 1 1.18357e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2838 | 0.2838 | 0.2838 | 0.0 | 77.86 Neigh | 0.015618 | 0.015618 | 0.015618 | 0.0 | 4.29 Comm | 0.015403 | 0.015403 | 0.015403 | 0.0 | 4.23 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.16 Other | | 0.04895 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 46 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 : 138596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138596 -408.03378 -408.03378 343.52371 161.71147 421.67759 447.18207 -408.03378 0 138600 -408.03394 -408.03394 -98.873094 -385.2681 -113.40676 202.05558 -408.03394 0 138700 -408.03464 -408.03464 4.2698225 5.70707 0.49678462 6.6056128 -408.03464 0 138800 -408.03465 -408.03465 0.41646076 0.39333342 0.3138684 0.54218047 -408.03465 0 138900 -408.03465 -408.03465 0.64743352 0.62899877 0.4620297 0.85127207 -408.03465 0 139000 -408.03465 -408.03465 -0.64684952 -0.60588974 -0.73568251 -0.59897632 -408.03465 0 139100 -408.03465 -408.03465 0.00060602237 0.0011607927 0.00023520004 0.00042207439 -408.03465 0 139200 -408.03465 -408.03465 1.7742115e-05 -1.5785505e-05 6.3287784e-05 5.7240658e-06 -408.03465 0 139260 -408.03465 -408.03465 1.1311697e-06 1.8225078e-06 1.3683131e-06 2.0268821e-07 -408.03465 0 Loop time of 0.374654 on 1 procs for 664 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.033784132 -408.034647516 -408.034647516 Force two-norm initial, final = 0.557128 3.01082e-09 Force max component initial, final = 0.38306 1.56159e-09 Final line search alpha, max atom move = 1 1.56159e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2959 | 0.2959 | 0.2959 | 0.0 | 78.98 Neigh | 0.012296 | 0.012296 | 0.012296 | 0.0 | 3.28 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 4.10 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.04 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.18 Other | | 0.05026 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 139260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139260 -408.01091 -408.01091 334.234 -202.39619 790.45083 414.64735 -408.01091 0 139300 -408.01198 -408.01198 -8.9320664 -6.5613917 -8.45229 -11.782517 -408.01198 0 139400 -408.01203 -408.01203 6.5440595 4.3628143 15.332295 -0.062930728 -408.01203 0 139500 -408.01203 -408.01203 3.4578234 5.5428723 6.7099971 -1.8793994 -408.01203 0 139600 -408.01203 -408.01203 0.21073024 0.24170683 0.19307546 0.19740842 -408.01203 0 139700 -408.01203 -408.01203 0.00093010167 0.0055541369 0.0055351112 -0.0082989431 -408.01203 0 139800 -408.01203 -408.01203 2.8456274e-05 4.6742721e-05 2.4946315e-05 1.3679787e-05 -408.01203 0 139865 -408.01203 -408.01203 -2.0530053e-07 1.681706e-07 8.3703968e-08 -8.6777614e-07 -408.01203 0 Loop time of 0.371455 on 1 procs for 605 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.010909279 -408.012029076 -408.012029076 Force two-norm initial, final = 0.794752 9.90989e-10 Force max component initial, final = 0.677254 7.43593e-10 Final line search alpha, max atom move = 1 7.43593e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28269 | 0.28269 | 0.28269 | 0.0 | 76.10 Neigh | 0.028781 | 0.028781 | 0.028781 | 0.0 | 7.75 Comm | 0.015696 | 0.015696 | 0.015696 | 0.0 | 4.23 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.04 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.17 Other | | 0.04353 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139865 -407.96554 -407.96554 479.96985 -47.403232 875.20818 612.10459 -407.96554 0 139900 -407.96728 -407.96728 -3.8341848 -2.0795737 -8.8245662 -0.59841436 -407.96728 0 140000 -407.96738 -407.96738 3.0409029 11.680762 6.6429056 -9.2009593 -407.96738 0 140100 -407.96738 -407.96738 -0.29348737 -0.40000374 0.73367047 -1.2141288 -407.96738 0 140200 -407.96738 -407.96738 -0.14254007 -0.021291199 -0.18880733 -0.21752169 -407.96738 0 140300 -407.96738 -407.96738 0.066997249 0.10067701 0.028301189 0.072013549 -407.96738 0 140400 -407.96738 -407.96738 -0.00035717208 -0.00036590701 -0.00033448421 -0.00037112501 -407.96738 0 140500 -407.96738 -407.96738 -1.2961857e-06 -1.518568e-06 -1.4036063e-06 -9.6638279e-07 -407.96738 0 140600 -407.96738 -407.96738 4.5382514e-09 -3.1823847e-08 4.8318855e-08 -2.8802535e-09 -407.96738 0 140700 -407.96738 -407.96738 -3.9000931e-09 4.0838873e-09 -7.4961708e-09 -8.2879958e-09 -407.96738 0 140748 -407.96738 -407.96738 -2.5312831e-09 -2.4696163e-09 1.0147392e-09 -6.1389721e-09 -407.96738 0 Loop time of 0.466794 on 1 procs for 883 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.965537879 -407.96738149 -407.96738149 Force two-norm initial, final = 0.932051 5.90169e-12 Force max component initial, final = 0.75004 5.26182e-12 Final line search alpha, max atom move = 1 5.26182e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36271 | 0.36271 | 0.36271 | 0.0 | 77.70 Neigh | 0.017418 | 0.017418 | 0.017418 | 0.0 | 3.73 Comm | 0.020495 | 0.020495 | 0.020495 | 0.0 | 4.39 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.04 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.20 Other | | 0.06503 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140748 -407.90378 -407.90378 516.99833 -50.041744 901.68181 699.35494 -407.90378 0 140800 -407.90595 -407.90595 11.864499 29.319683 -13.820785 20.0946 -407.90595 0 140900 -407.90603 -407.90603 -0.45176425 -1.9194052 0.8198098 -0.25569732 -407.90603 0 141000 -407.90603 -407.90603 -0.45179674 -0.89497024 0.1585484 -0.61896837 -407.90603 0 141100 -407.90603 -407.90603 -0.1664717 0.53696574 -0.45389894 -0.58248188 -407.90603 0 141200 -407.90603 -407.90603 -0.20614582 -0.11909972 -0.29834582 -0.20099192 -407.90603 0 141233 -407.90603 -407.90603 0.037388971 0.0090008157 0.033449871 0.069716226 -407.90603 0 Loop time of 0.284801 on 1 procs for 485 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 = -407.903780522 -407.90602728 -407.90602728 Force two-norm initial, final = 0.996653 8.51904e-05 Force max component initial, final = 0.772969 5.97738e-05 Final line search alpha, max atom move = 1 5.97738e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21535 | 0.21535 | 0.21535 | 0.0 | 75.61 Neigh | 0.017841 | 0.017841 | 0.017841 | 0.0 | 6.26 Comm | 0.012482 | 0.012482 | 0.012482 | 0.0 | 4.38 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.19 Other | | 0.03848 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141233 -407.8339 -407.8339 449.94978 -145.64988 828.55656 666.94265 -407.8339 0 141300 -407.83591 -407.83591 -0.93712522 11.749623 -0.29297709 -14.268022 -407.83591 0 141400 -407.83596 -407.83596 0.91335185 6.5980935 2.5469066 -6.4049445 -407.83596 0 141500 -407.83596 -407.83596 -0.67557435 -2.4140092 -1.6784139 2.0657001 -407.83596 0 141600 -407.83596 -407.83596 -0.38081928 -0.1076438 -0.7657327 -0.26908133 -407.83596 0 141700 -407.83596 -407.83596 0.032105488 0.021695675 0.069134794 0.0054859963 -407.83596 0 141800 -407.83596 -407.83596 0.01240293 0.070080268 -0.044765423 0.011893945 -407.83596 0 141900 -407.83596 -407.83596 0.067509563 0.06971989 0.14028345 -0.0074746561 -407.83596 0 141955 -407.83596 -407.83596 -0.011457415 -0.006031288 -0.015585294 -0.012755664 -407.83596 0 Loop time of 0.417103 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.833900786 -407.835960074 -407.835960074 Force two-norm initial, final = 0.936564 2.61306e-05 Force max component initial, final = 0.71053 1.33642e-05 Final line search alpha, max atom move = 1 1.33642e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31777 | 0.31777 | 0.31777 | 0.0 | 76.18 Neigh | 0.023763 | 0.023763 | 0.023763 | 0.0 | 5.70 Comm | 0.018269 | 0.018269 | 0.018269 | 0.0 | 4.38 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.18 Other | | 0.05643 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141955 -407.76756 -407.76756 322.76203 -270.24825 682.36758 556.16676 -407.76756 0 142000 -407.76894 -407.76894 32.239085 71.859742 -16.053297 40.910811 -407.76894 0 142100 -407.76902 -407.76902 -13.214575 -33.453849 15.830024 -22.019901 -407.76902 0 142200 -407.76902 -407.76902 -0.038854574 0.13051349 0.1602314 -0.40730861 -407.76902 0 142300 -407.76902 -407.76902 -0.049294212 -0.089596031 0.045111789 -0.1033984 -407.76902 0 142400 -407.76902 -407.76902 9.8173735e-05 0.0068829032 0.00047355943 -0.0070619414 -407.76902 0 142406 -407.76902 -407.76902 -0.00025175788 -0.00095225463 -0.00099484618 0.0011918272 -407.76902 0 Loop time of 0.269844 on 1 procs for 451 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.767557887 -407.769023269 -407.769023269 Force two-norm initial, final = 0.801647 1.87581e-06 Force max component initial, final = 0.585358 1.02248e-06 Final line search alpha, max atom move = 1 1.02248e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19662 | 0.19662 | 0.19662 | 0.0 | 72.86 Neigh | 0.025608 | 0.025608 | 0.025608 | 0.0 | 9.49 Comm | 0.012058 | 0.012058 | 0.012058 | 0.0 | 4.47 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.04 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.17 Other | | 0.03499 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142406 -407.71623 -407.71623 234.66751 -273.51637 531.75834 445.76055 -407.71623 0 142500 -407.71711 -407.71711 -13.701449 -31.486172 -6.0868245 -3.5313517 -407.71711 0 142600 -407.71712 -407.71712 0.37646446 0.45747397 0.34622237 0.32569703 -407.71712 0 142700 -407.71712 -407.71712 -1.3749055 -1.6883226 -0.91018363 -1.5262104 -407.71712 0 142800 -407.71712 -407.71712 0.013945883 0.0053563108 0.14497979 -0.10849845 -407.71712 0 142900 -407.71712 -407.71712 -0.0015585148 -0.0027530742 -0.001939885 1.7414832e-05 -407.71712 0 143000 -407.71712 -407.71712 -2.80845e-05 0.0001727142 -0.00040229611 0.00014532841 -407.71712 0 143100 -407.71712 -407.71712 2.0057998e-06 -2.5810403e-05 7.1400974e-06 2.4687705e-05 -407.71712 0 143168 -407.71712 -407.71712 3.9356037e-10 8.5199967e-09 -1.6327185e-08 8.9878698e-09 -407.71712 0 Loop time of 0.426017 on 1 procs for 762 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.716229192 -407.717122822 -407.717122822 Force two-norm initial, final = 0.647978 6.20403e-11 Force max component initial, final = 0.456283 1.42975e-11 Final line search alpha, max atom move = 1 1.42975e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33198 | 0.33198 | 0.33198 | 0.0 | 77.93 Neigh | 0.015108 | 0.015108 | 0.015108 | 0.0 | 3.55 Comm | 0.018411 | 0.018411 | 0.018411 | 0.0 | 4.32 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.20 Other | | 0.05956 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143168 -407.68501 -407.68501 178.7195 -174.19535 364.41521 345.93864 -407.68501 0 143200 -407.68543 -407.68543 5.4199367 1.1606617 6.525581 8.5735673 -407.68543 0 143300 -407.68546 -407.68546 -2.7418913 -6.8231019 -3.9663841 2.5638121 -407.68546 0 143400 -407.68546 -407.68546 0.14203138 0.69227238 -0.76934641 0.50316817 -407.68546 0 143500 -407.68546 -407.68546 -0.0014884528 -0.069396129 0.018239313 0.046691458 -407.68546 0 143600 -407.68546 -407.68546 9.158467e-05 -0.00015998355 0.0013537075 -0.00091896996 -407.68546 0 143700 -407.68546 -407.68546 2.6033554e-06 6.0075535e-06 5.8674862e-06 -4.0649734e-06 -407.68546 0 143800 -407.68546 -407.68546 1.5495466e-06 6.0232222e-06 1.7985224e-06 -3.1731048e-06 -407.68546 0 143810 -407.68546 -407.68546 5.9708018e-08 -1.0486867e-06 3.7603662e-07 8.5177417e-07 -407.68546 0 Loop time of 0.336989 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.685005453 -407.685464961 -407.685464961 Force two-norm initial, final = 0.46205 1.38638e-09 Force max component initial, final = 0.312756 9.00293e-10 Final line search alpha, max atom move = 1 9.00293e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25992 | 0.25992 | 0.25992 | 0.0 | 77.13 Neigh | 0.01639 | 0.01639 | 0.01639 | 0.0 | 4.86 Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 4.33 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.04 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.18 Other | | 0.04535 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143810 -407.67227 -407.67227 108.48321 -64.770907 157.1053 233.11523 -407.67227 0 143900 -407.67243 -407.67243 -2.5926207 -2.7776169 -3.3153524 -1.6848929 -407.67243 0 144000 -407.67243 -407.67243 -0.62558883 -1.3334999 0.89951945 -1.4427861 -407.67243 0 144100 -407.67243 -407.67243 0.051100027 -0.040801066 0.024533528 0.16956762 -407.67243 0 144200 -407.67243 -407.67243 -0.0010601197 0.0056424453 -0.0068962434 -0.0019265611 -407.67243 0 144300 -407.67243 -407.67243 -2.3380505e-05 1.6083172e-06 -9.5738286e-05 2.3988456e-05 -407.67243 0 144348 -407.67243 -407.67243 -1.2478572e-07 -2.737305e-07 -1.7125794e-08 -8.3500865e-08 -407.67243 0 Loop time of 0.294275 on 1 procs for 538 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.672268886 -407.67243253 -407.67243253 Force two-norm initial, final = 0.251062 3.7282e-10 Force max component initial, final = 0.200097 2.34992e-10 Final line search alpha, max atom move = 1 2.34992e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22617 | 0.22617 | 0.22617 | 0.0 | 76.86 Neigh | 0.014145 | 0.014145 | 0.014145 | 0.0 | 4.81 Comm | 0.012991 | 0.012991 | 0.012991 | 0.0 | 4.41 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.19 Other | | 0.04032 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144348 -407.67573 -407.67573 34.423045 29.926713 -45.070083 118.41251 -407.67573 0 144400 -407.67577 -407.67577 -3.2924703 -2.4089857 -4.2117748 -3.2566504 -407.67577 0 144500 -407.67577 -407.67577 0.13599965 1.3859809 0.64401294 -1.6219949 -407.67577 0 144600 -407.67577 -407.67577 0.67017429 0.44756281 1.0807824 0.48217764 -407.67577 0 144700 -407.67577 -407.67577 -0.18389962 -0.28634336 -0.24279409 -0.022561423 -407.67577 0 144800 -407.67577 -407.67577 0.058390577 0.22372569 0.0608719 -0.10942586 -407.67577 0 144900 -407.67577 -407.67577 -0.0057692754 0.02188693 0.0043012508 -0.043496007 -407.67577 0 145000 -407.67577 -407.67577 -0.063722249 -0.12506216 -0.10207945 0.035974858 -407.67577 0 145051 -407.67577 -407.67577 0.01003095 -0.00068500544 -0.059805392 0.090583246 -407.67577 0 Loop time of 0.371896 on 1 procs for 703 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.675729204 -407.67577189 -407.67577189 Force two-norm initial, final = 0.113654 0.000108208 Force max component initial, final = 0.101649 7.77566e-05 Final line search alpha, max atom move = 1 7.77566e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29761 | 0.29761 | 0.29761 | 0.0 | 80.03 Neigh | 0.0053093 | 0.0053093 | 0.0053093 | 0.0 | 1.43 Comm | 0.015639 | 0.015639 | 0.015639 | 0.0 | 4.21 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.04 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.20 Other | | 0.05246 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 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 : 145051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145051 -407.69607 -407.69607 -31.86526 132.89828 -235.35409 6.860027 -407.69607 0 145100 -407.69615 -407.69615 -2.6709698 -3.0800855 -1.6151303 -3.3176937 -407.69615 0 145200 -407.69615 -407.69615 -2.2988304 -3.0820092 -2.3434601 -1.4710219 -407.69615 0 145300 -407.69615 -407.69615 0.15041388 -0.089418299 0.31990265 0.22075727 -407.69615 0 145400 -407.69615 -407.69615 0.26277146 -0.37105946 0.10390702 1.0554668 -407.69615 0 145500 -407.69615 -407.69615 -0.010562522 -0.015343687 -0.0098986531 -0.0064452267 -407.69615 0 145600 -407.69615 -407.69615 -0.00030607601 -0.00054316572 -0.00019703165 -0.00017803066 -407.69615 0 145700 -407.69615 -407.69615 -2.4407846e-05 -4.9654901e-05 -5.9256709e-06 -1.7642966e-05 -407.69615 0 145800 -407.69615 -407.69615 -1.4488591e-07 -1.4950302e-07 -1.3652479e-07 -1.4862993e-07 -407.69615 0 145827 -407.69615 -407.69615 -1.9708011e-07 -3.9967752e-08 -5.6340182e-09 -5.4563857e-07 -407.69615 0 Loop time of 0.359806 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.696069359 -407.696154144 -407.696154144 Force two-norm initial, final = 0.234745 4.7401e-10 Force max component initial, final = 0.202038 4.68372e-10 Final line search alpha, max atom move = 1 4.68372e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29226 | 0.29226 | 0.29226 | 0.0 | 81.23 Neigh | 0.0019801 | 0.0019801 | 0.0019801 | 0.0 | 0.55 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 4.24 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.05 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.19 Other | | 0.04947 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 145827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145827 -407.73572 -407.73572 -117.24417 214.60929 -437.05382 -129.28797 -407.73572 0 145900 -407.73605 -407.73605 9.3693403 5.1590293 16.715252 6.2337394 -407.73605 0 146000 -407.73606 -407.73606 0.49316263 0.35689858 0.72452845 0.39806086 -407.73606 0 146100 -407.73606 -407.73606 -0.12686812 -0.31011492 0.092613888 -0.16310334 -407.73606 0 146200 -407.73606 -407.73606 0.018301267 -0.055808334 -0.022262734 0.13297487 -407.73606 0 146300 -407.73606 -407.73606 -0.00043993325 0.0033861237 -0.0049763343 0.00027041084 -407.73606 0 146400 -407.73606 -407.73606 -1.8862781e-06 -1.4261029e-05 -1.0423043e-05 1.9025238e-05 -407.73606 0 146500 -407.73606 -407.73606 8.2688416e-10 2.2051961e-08 -1.2212609e-07 1.0255478e-07 -407.73606 0 146600 -407.73606 -407.73606 -3.7192278e-10 1.00424e-09 3.9425471e-10 -2.514263e-09 -407.73606 0 146634 -407.73606 -407.73606 -2.0723129e-09 -2.3212805e-09 -2.7537036e-09 -1.1419546e-09 -407.73606 0 Loop time of 0.397407 on 1 procs for 807 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.73571504 -407.736056026 -407.736056026 Force two-norm initial, final = 0.438266 3.74306e-12 Force max component initial, final = 0.375171 2.36423e-12 Final line search alpha, max atom move = 1 2.36423e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32112 | 0.32112 | 0.32112 | 0.0 | 80.80 Neigh | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 0.63 Comm | 0.016659 | 0.016659 | 0.016659 | 0.0 | 4.19 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.04 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.19 Other | | 0.05618 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 146634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146634 -407.79246 -407.79246 -240.86174 206.10685 -636.93381 -291.75824 -407.79246 0 146700 -407.79328 -407.79328 11.240651 12.590366 -3.8972785 25.028865 -407.79328 0 146800 -407.79328 -407.79328 -1.3359237 -0.86486259 -5.9095517 2.7666433 -407.79328 0 146900 -407.79328 -407.79328 -0.30835628 -0.29725376 -0.70018812 0.072373028 -407.79328 0 147000 -407.79328 -407.79328 -0.074538146 -0.16565148 -0.027981258 -0.0299817 -407.79328 0 147100 -407.79328 -407.79328 -0.072024878 -0.085428245 -0.070650147 -0.059996241 -407.79328 0 147157 -407.79328 -407.79328 0.0011336245 -0.0075109912 0.014176863 -0.0032649986 -407.79328 0 Loop time of 0.256181 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.792463471 -407.793281376 -407.793281376 Force two-norm initial, final = 0.637061 1.42463e-05 Force max component initial, final = 0.546692 1.21707e-05 Final line search alpha, max atom move = 1 1.21707e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20109 | 0.20109 | 0.20109 | 0.0 | 78.49 Neigh | 0.0097895 | 0.0097895 | 0.0097895 | 0.0 | 3.82 Comm | 0.010882 | 0.010882 | 0.010882 | 0.0 | 4.25 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.19 Other | | 0.03384 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147157 -407.85688 -407.85688 -391.70819 85.891862 -806.09373 -454.9227 -407.85688 0 147200 -407.85826 -407.85826 30.764824 36.620732 59.281177 -3.6074381 -407.85826 0 147300 -407.85829 -407.85829 0.30866982 0.015110223 0.51725907 0.39364015 -407.85829 0 147400 -407.85829 -407.85829 -0.32329992 -0.12194045 0.05570693 -0.90366625 -407.85829 0 147500 -407.85829 -407.85829 -0.31040914 0.030151095 -0.54100047 -0.42037805 -407.85829 0 147600 -407.85829 -407.85829 0.026740091 -0.011666013 -0.15108966 0.24297595 -407.85829 0 147700 -407.85829 -407.85829 0.068156681 0.047388111 0.076103973 0.080977958 -407.85829 0 147800 -407.85829 -407.85829 -0.002267631 -0.010292002 -0.0063723003 0.0098614091 -407.85829 0 147900 -407.85829 -407.85829 -0.00075818518 -0.0028493957 -0.0029515153 0.0035263555 -407.85829 0 148000 -407.85829 -407.85829 -5.6144421e-05 -4.3817952e-05 -2.3016685e-05 -0.00010159863 -407.85829 0 148100 -407.85829 -407.85829 1.514883e-08 1.6755401e-07 -1.8255409e-07 6.0446569e-08 -407.85829 0 148154 -407.85829 -407.85829 1.7650949e-08 1.5180822e-08 2.0398384e-08 1.7373641e-08 -407.85829 0 Loop time of 0.468004 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.856882876 -407.858285763 -407.858285763 Force two-norm initial, final = 0.812605 3.4358e-11 Force max component initial, final = 0.691757 1.75081e-11 Final line search alpha, max atom move = 1 1.75081e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37199 | 0.37199 | 0.37199 | 0.0 | 79.48 Neigh | 0.012328 | 0.012328 | 0.012328 | 0.0 | 2.63 Comm | 0.019912 | 0.019912 | 0.019912 | 0.0 | 4.25 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.04 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.20 Other | | 0.06267 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148154 -407.91694 -407.91694 -467.37436 0.20193904 -874.66164 -527.66338 -407.91694 0 148200 -407.91856 -407.91856 -13.742146 -33.378023 5.1129118 -12.961326 -407.91856 0 148300 -407.91857 -407.91857 1.2358372 1.1611014 1.0561168 1.4902935 -407.91857 0 148400 -407.91857 -407.91857 -0.41282867 0.084652884 0.06636719 -1.3895061 -407.91857 0 148500 -407.91857 -407.91857 -0.15288883 -0.24041125 -0.31944377 0.10118854 -407.91857 0 148600 -407.91857 -407.91857 -0.080892665 -0.059691611 -0.1184329 -0.064553484 -407.91857 0 148700 -407.91857 -407.91857 0.010364427 0.0069790717 0.0068046351 0.017309575 -407.91857 0 148706 -407.91857 -407.91857 0.0017922588 0.002951824 0.002507578 -8.2625668e-05 -407.91857 0 Loop time of 0.261883 on 1 procs for 552 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.916939448 -407.918572122 -407.918572122 Force two-norm initial, final = 0.892626 4.05585e-06 Force max component initial, final = 0.750403 2.53121e-06 Final line search alpha, max atom move = 1 2.53121e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20655 | 0.20655 | 0.20655 | 0.0 | 78.87 Neigh | 0.009455 | 0.009455 | 0.009455 | 0.0 | 3.61 Comm | 0.011153 | 0.011153 | 0.011153 | 0.0 | 4.26 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.04 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.21 Other | | 0.03406 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148706 -407.9637 -407.9637 -448.01897 4.9609245 -844.3058 -504.71204 -407.9637 0 148800 -407.96513 -407.96513 12.120155 0.9452198 20.383675 15.03157 -407.96513 0 148900 -407.96513 -407.96513 0.66331279 0.51265253 0.65543312 0.82185272 -407.96513 0 149000 -407.96513 -407.96513 -0.14350779 -0.46588789 -0.34223557 0.37760008 -407.96513 0 149100 -407.96513 -407.96513 -0.04596191 -0.080957771 -0.050303201 -0.0066247577 -407.96513 0 149200 -407.96513 -407.96513 -0.02728039 0.011459754 -0.054641687 -0.038659238 -407.96513 0 149300 -407.96513 -407.96513 -0.055071041 0.003738356 -0.10122139 -0.067730094 -407.96513 0 149385 -407.96513 -407.96513 0.032060716 0.049816213 -0.00072295345 0.047088888 -407.96513 0 Loop time of 0.326367 on 1 procs for 679 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.963698177 -407.965132741 -407.965132741 Force two-norm initial, final = 0.858346 6.04388e-05 Force max component initial, final = 0.724148 4.27057e-05 Final line search alpha, max atom move = 1 4.27057e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25726 | 0.25726 | 0.25726 | 0.0 | 78.83 Neigh | 0.011404 | 0.011404 | 0.011404 | 0.0 | 3.49 Comm | 0.014001 | 0.014001 | 0.014001 | 0.0 | 4.29 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.18 Other | | 0.04303 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 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 : 149385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149385 -407.99212 -407.99212 -366.08962 89.511913 -768.9108 -418.86996 -407.99212 0 149400 -407.99306 -407.99306 -32.717897 -34.897092 -10.049715 -53.206885 -407.99306 0 149500 -407.99312 -407.99312 1.0940038 2.5456903 -0.85417013 1.5904913 -407.99312 0 149600 -407.99312 -407.99312 0.97455038 0.69406838 2.0072475 0.22233531 -407.99312 0 149700 -407.99312 -407.99312 0.38750227 0.70834568 0.11679151 0.33736962 -407.99312 0 149800 -407.99312 -407.99312 0.029457329 0.1057327 -0.031963267 0.01460256 -407.99312 0 149900 -407.99312 -407.99312 0.011388695 -0.024197622 -0.031598941 0.089962648 -407.99312 0 150000 -407.99312 -407.99312 0.00027450464 -0.0016613514 0.0028160346 -0.00033116925 -407.99312 0 150100 -407.99312 -407.99312 0.0014935268 0.0040742936 -0.00018248656 0.00058877325 -407.99312 0 150111 -407.99312 -407.99312 0.0015954676 0.00079241061 0.00087321459 0.0031207776 -407.99312 0 Loop time of 0.378965 on 1 procs for 726 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.992118777 -407.993116205 -407.993116205 Force two-norm initial, final = 0.765379 2.8715e-06 Force max component initial, final = 0.659301 2.6754e-06 Final line search alpha, max atom move = 1 2.6754e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30163 | 0.30163 | 0.30163 | 0.0 | 79.59 Neigh | 0.013009 | 0.013009 | 0.013009 | 0.0 | 3.43 Comm | 0.015346 | 0.015346 | 0.015346 | 0.0 | 4.05 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.04 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.18 Other | | 0.04817 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150111 -407.99852 -407.99852 -185.61054 350.89633 -670.47722 -237.25074 -407.99852 0 150200 -407.99904 -407.99904 -2.0114772 -2.6023442 -1.358676 -2.0734114 -407.99904 0 150300 -407.99904 -407.99904 0.061663643 0.52670004 -0.52403756 0.18232845 -407.99904 0 150400 -407.99904 -407.99904 0.077069536 -0.073943588 0.060872607 0.24427959 -407.99904 0 150500 -407.99904 -407.99904 0.0056224794 0.01249782 0.011794878 -0.0074252603 -407.99904 0 150559 -407.99904 -407.99904 -0.003716715 0.0046340676 -0.0063606381 -0.0094235745 -407.99904 0 Loop time of 0.252409 on 1 procs for 448 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.998522037 -407.999040332 -407.999040332 Force two-norm initial, final = 0.684461 1.09548e-05 Force max component initial, final = 0.574769 8.07769e-06 Final line search alpha, max atom move = 1 8.07769e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20571 | 0.20571 | 0.20571 | 0.0 | 81.50 Neigh | 0.005126 | 0.005126 | 0.005126 | 0.0 | 2.03 Comm | 0.0096667 | 0.0096667 | 0.0096667 | 0.0 | 3.83 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.18 Other | | 0.03139 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 150559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150559 -407.97915 -407.97915 144.11744 849.74444 -538.03305 120.64092 -407.97915 0 150600 -407.97985 -407.97985 3.1711576 2.9349864 3.0216156 3.5568709 -407.97985 0 150700 -407.97986 -407.97986 -0.42342261 1.0318094 -1.037114 -1.2649632 -407.97986 0 150800 -407.97986 -407.97986 -0.065434319 7.0569637e-05 -0.44691967 0.25054615 -407.97986 0 150900 -407.97986 -407.97986 -0.025072769 0.019348118 -0.060913337 -0.033653089 -407.97986 0 151000 -407.97986 -407.97986 -0.00027781782 0.00012960407 -0.00044440204 -0.0005186555 -407.97986 0 151023 -407.97986 -407.97986 -1.5305694e-05 -3.0725646e-05 -6.7450798e-05 5.2259361e-05 -407.97986 0 Loop time of 0.233027 on 1 procs for 464 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.979146001 -407.979859966 -407.979859966 Force two-norm initial, final = 0.872713 2.25057e-07 Force max component initial, final = 0.728359 5.78488e-08 Final line search alpha, max atom move = 1 5.78488e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18684 | 0.18684 | 0.18684 | 0.0 | 80.18 Neigh | 0.0066111 | 0.0066111 | 0.0066111 | 0.0 | 2.84 Comm | 0.0096428 | 0.0096428 | 0.0096428 | 0.0 | 4.14 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.04 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.18 Other | | 0.02942 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 151023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151023 -407.93022 -407.93022 518.30156 1394.9764 -403.06463 562.99291 -407.93022 0 151100 -407.93266 -407.93266 -4.7604476 0.28919448 -9.7060109 -4.8645263 -407.93266 0 151200 -407.93267 -407.93267 3.6642165 3.8993147 3.8770531 3.2162816 -407.93267 0 151300 -407.93267 -407.93267 -0.39136629 0.89982536 -0.86881234 -1.2051119 -407.93267 0 151400 -407.93267 -407.93267 -0.00071211103 -0.003453661 -0.00034776661 0.0016650945 -407.93267 0 151500 -407.93267 -407.93267 0.00015343959 -0.0023290262 0.0028487562 -5.9411235e-05 -407.93267 0 151600 -407.93267 -407.93267 2.6330989e-06 6.38596e-06 -1.3286447e-05 1.4799784e-05 -407.93267 0 151700 -407.93267 -407.93267 2.9890923e-10 2.8073865e-07 2.3088717e-07 -5.1072909e-07 -407.93267 0 151775 -407.93267 -407.93267 1.4384909e-06 1.5399006e-06 1.341244e-06 1.434328e-06 -407.93267 0 Loop time of 0.37636 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.930216689 -407.932673689 -407.932673689 Force two-norm initial, final = 1.34921 2.14094e-09 Force max component initial, final = 1.19579 1.31934e-09 Final line search alpha, max atom move = 1 1.31934e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29299 | 0.29299 | 0.29299 | 0.0 | 77.85 Neigh | 0.018573 | 0.018573 | 0.018573 | 0.0 | 4.93 Comm | 0.016159 | 0.016159 | 0.016159 | 0.0 | 4.29 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.04 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.19 Other | | 0.04779 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151775 -407.85297 -407.85297 728.88082 1612.1029 -304.75319 879.29281 -407.85297 0 151800 -407.85738 -407.85738 -11.856204 4.969274 -61.58431 21.046425 -407.85738 0 151900 -407.85759 -407.85759 -8.2801292 -4.0001673 -7.4345185 -13.405702 -407.85759 0 152000 -407.8576 -407.8576 -1.1546848 -0.12916183 -2.0444115 -1.2904812 -407.8576 0 152100 -407.8576 -407.8576 -0.52668639 -0.70610393 0.089505558 -0.9634608 -407.8576 0 152200 -407.8576 -407.8576 0.0010416766 -0.00026829953 0.0019952861 0.0013980432 -407.8576 0 152300 -407.8576 -407.8576 2.6693287e-05 6.3160419e-05 0.00023271094 -0.0002157915 -407.8576 0 152366 -407.8576 -407.8576 3.6834146e-06 3.652457e-06 -5.2910241e-06 1.2688811e-05 -407.8576 0 Loop time of 0.28681 on 1 procs for 591 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.852968569 -407.857602478 -407.857602478 Force two-norm initial, final = 1.61984 1.42208e-08 Force max component initial, final = 1.38231 1.0884e-08 Final line search alpha, max atom move = 1 1.0884e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22019 | 0.22019 | 0.22019 | 0.0 | 76.77 Neigh | 0.019931 | 0.019931 | 0.019931 | 0.0 | 6.95 Comm | 0.012118 | 0.012118 | 0.012118 | 0.0 | 4.23 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.17 Other | | 0.03397 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152366 -407.75826 -407.75826 690.175 1345.8634 -241.03514 965.69677 -407.75826 0 152400 -407.76343 -407.76343 25.686846 70.992517 -52.808533 58.876555 -407.76343 0 152500 -407.76361 -407.76361 3.5017639 3.8586113 3.259096 3.3875844 -407.76361 0 152600 -407.76363 -407.76363 7.7966074 4.3174227 8.1189256 10.953474 -407.76363 0 152700 -407.76363 -407.76363 -0.037482781 0.031154303 0.068214566 -0.21181721 -407.76363 0 152800 -407.76363 -407.76363 -0.030072139 -0.055340651 -0.024396342 -0.010479425 -407.76363 0 152900 -407.76363 -407.76363 -0.00088879545 -0.00018959621 -0.0021905639 -0.00028622627 -407.76363 0 152927 -407.76363 -407.76363 0.00092633341 0.0014937319 0.00030088133 0.000984387 -407.76363 0 Loop time of 0.275181 on 1 procs for 561 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.75826194 -407.763626368 -407.763626368 Force two-norm initial, final = 1.46682 1.75912e-06 Force max component initial, final = 1.15453 1.28101e-06 Final line search alpha, max atom move = 1 1.28101e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20787 | 0.20787 | 0.20787 | 0.0 | 75.54 Neigh | 0.023083 | 0.023083 | 0.023083 | 0.0 | 8.39 Comm | 0.011699 | 0.011699 | 0.011699 | 0.0 | 4.25 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.16 Other | | 0.03197 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152927 -407.65477 -407.65477 227.00019 227.72412 -212.90116 666.17761 -407.65477 0 153000 -407.65771 -407.65771 -4.8839382 -3.0311927 -6.75108 -4.8695419 -407.65771 0 153100 -407.65775 -407.65775 1.2917164 1.2136909 1.8699091 0.79154923 -407.65775 0 153200 -407.65775 -407.65775 -2.234237 1.491499 -3.0389617 -5.1552482 -407.65775 0 153300 -407.65775 -407.65775 -0.020753398 -0.044111309 -0.027196018 0.0090471336 -407.65775 0 153400 -407.65775 -407.65775 -0.043756867 -0.010138131 -0.11603924 -0.0050932263 -407.65775 0 153500 -407.65775 -407.65775 -5.3499073e-05 -0.00042988807 -0.00038213597 0.00065152682 -407.65775 0 153600 -407.65775 -407.65775 -2.6492293e-07 1.6758388e-08 -1.3482835e-06 5.3675633e-07 -407.65775 0 153617 -407.65775 -407.65775 -7.0351626e-07 -1.2766929e-06 5.043047e-08 -8.8428634e-07 -407.65775 0 Loop time of 0.331178 on 1 procs for 690 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.654771417 -407.657751579 -407.657751579 Force two-norm initial, final = 0.671626 1.60122e-09 Force max component initial, final = 0.571736 1.09575e-09 Final line search alpha, max atom move = 1 1.09575e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26083 | 0.26083 | 0.26083 | 0.0 | 78.76 Neigh | 0.017608 | 0.017608 | 0.017608 | 0.0 | 5.32 Comm | 0.013368 | 0.013368 | 0.013368 | 0.0 | 4.04 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.16 Other | | 0.03873 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153617 -407.53571 -407.53571 -418.28294 -1220.1208 -242.92548 208.19749 -407.53571 0 153700 -407.53665 -407.53665 -3.8364643 -4.8220232 -5.6307367 -1.0566331 -407.53665 0 153800 -407.53666 -407.53666 -1.204455 -0.50439631 -1.8283233 -1.2806453 -407.53666 0 153900 -407.53666 -407.53666 0.78738184 0.22548688 0.14581945 1.9908392 -407.53666 0 154000 -407.53666 -407.53666 -0.1318372 -0.36247691 -0.12179206 0.088757372 -407.53666 0 154100 -407.53666 -407.53666 0.032212429 -0.10083199 -0.068666624 0.2661359 -407.53666 0 154200 -407.53666 -407.53666 0.10663303 0.25343585 0.17097293 -0.10450969 -407.53666 0 154300 -407.53666 -407.53666 0.0014487237 0.003195932 -0.0010703599 0.002220599 -407.53666 0 154400 -407.53666 -407.53666 -4.3260345e-07 -4.8889261e-07 -4.0239715e-07 -4.0652059e-07 -407.53666 0 154464 -407.53666 -407.53666 -2.9878337e-09 -6.8689749e-09 -2.4653115e-09 3.7078526e-10 -407.53666 0 Loop time of 0.383453 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.535705797 -407.536661055 -407.536661055 Force two-norm initial, final = 1.08782 1.45274e-11 Force max component initial, final = 1.04732 5.89843e-12 Final line search alpha, max atom move = 1 5.89843e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30649 | 0.30649 | 0.30649 | 0.0 | 79.93 Neigh | 0.013488 | 0.013488 | 0.013488 | 0.0 | 3.52 Comm | 0.015613 | 0.015613 | 0.015613 | 0.0 | 4.07 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.04 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.18 Other | | 0.04703 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154464 -407.40257 -407.40257 -748.92983 -1959.8143 -304.80821 17.833028 -407.40257 0 154500 -407.40347 -407.40347 0.45931263 0.42682632 3.3814528 -2.4303412 -407.40347 0 154600 -407.40347 -407.40347 0.12361185 0.36729986 0.095779114 -0.092243412 -407.40347 0 154700 -407.40347 -407.40347 0.026792031 0.013581067 -0.15188384 0.21867887 -407.40347 0 154800 -407.40347 -407.40347 0.021003277 0.006647101 0.070953789 -0.014591058 -407.40347 0 154803 -407.40347 -407.40347 0.023304206 0.030417575 0.020409722 0.019085322 -407.40347 0 Loop time of 0.163169 on 1 procs for 339 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.402573932 -407.403473601 -407.403473601 Force two-norm initial, final = 1.7023 4.39205e-05 Force max component initial, final = 1.68175 2.61162e-05 Final line search alpha, max atom move = 1 2.61162e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13036 | 0.13036 | 0.13036 | 0.0 | 79.89 Neigh | 0.0046086 | 0.0046086 | 0.0046086 | 0.0 | 2.82 Comm | 0.0066347 | 0.0066347 | 0.0066347 | 0.0 | 4.07 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.19 Other | | 0.02119 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 154803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154803 -407.26901 -407.26901 -619.16336 -1762.7956 -295.10375 200.40925 -407.26901 0 154900 -407.27014 -407.27014 0.81760043 0.29702924 1.5645902 0.5911819 -407.27014 0 155000 -407.27014 -407.27014 -4.1124687 -6.5929466 -4.4418274 -1.3026321 -407.27014 0 155100 -407.27014 -407.27014 0.15053626 -0.32121741 -0.67986681 1.452693 -407.27014 0 155200 -407.27014 -407.27014 -0.29555844 -0.42163153 -0.27596268 -0.18908111 -407.27014 0 155300 -407.27014 -407.27014 0.00030521121 0.00011453062 0.00032028314 0.00048081986 -407.27014 0 155400 -407.27014 -407.27014 -2.9116319e-06 -2.9127722e-06 -1.8913836e-06 -3.93074e-06 -407.27014 0 155488 -407.27014 -407.27014 3.0721483e-08 7.6007331e-08 1.9279891e-07 -1.766418e-07 -407.27014 0 Loop time of 0.383895 on 1 procs for 685 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.269014428 -407.270144564 -407.270144564 Force two-norm initial, final = 1.54508 2.42623e-10 Force max component initial, final = 1.5119 1.65253e-10 Final line search alpha, max atom move = 1 1.65253e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31284 | 0.31284 | 0.31284 | 0.0 | 81.49 Neigh | 0.010648 | 0.010648 | 0.010648 | 0.0 | 2.77 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 3.72 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.17 Other | | 0.04533 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155488 -407.14458 -407.14458 -308.11549 -1225.2328 -214.21458 515.10091 -407.14458 0 155500 -407.14601 -407.14601 26.905356 -8.3182824 57.422576 31.611775 -407.14601 0 155600 -407.14633 -407.14633 3.1070518 5.3075633 1.3266661 2.6869261 -407.14633 0 155700 -407.14634 -407.14634 -0.55274374 -0.46435919 -0.61056772 -0.58330432 -407.14634 0 155800 -407.14634 -407.14634 0.22384653 -0.42201072 0.13151544 0.96203487 -407.14634 0 155900 -407.14634 -407.14634 -0.1738819 0.04204054 -0.49900469 -0.064681542 -407.14634 0 156000 -407.14634 -407.14634 -0.48805059 -0.40108926 -0.29940407 -0.76365843 -407.14634 0 156100 -407.14634 -407.14634 -0.10344764 -0.17944804 -0.10081333 -0.030081547 -407.14634 0 156200 -407.14634 -407.14634 0.0027808883 0.013154467 0.0036088824 -0.0084206841 -407.14634 0 156300 -407.14634 -407.14634 -0.000124527 -0.00016267334 -9.357487e-05 -0.00011733279 -407.14634 0 156400 -407.14634 -407.14634 -3.0117494e-07 -4.2652883e-07 -4.0873627e-07 -6.8259714e-08 -407.14634 0 156467 -407.14634 -407.14634 -1.5884331e-08 -2.4562685e-08 -1.1403964e-08 -1.1686342e-08 -407.14634 0 Loop time of 0.492883 on 1 procs for 979 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.144575828 -407.14634312 -407.14634312 Force two-norm initial, final = 1.16471 2.72689e-11 Force max component initial, final = 1.05042 2.10688e-11 Final line search alpha, max atom move = 1 2.10688e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39547 | 0.39547 | 0.39547 | 0.0 | 80.24 Neigh | 0.014208 | 0.014208 | 0.014208 | 0.0 | 2.88 Comm | 0.020084 | 0.020084 | 0.020084 | 0.0 | 4.07 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.04 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.19 Other | | 0.06198 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156467 -407.0359 -407.0359 -80.230076 -800.8005 -142.7366 702.84687 -407.0359 0 156500 -407.03814 -407.03814 26.168643 43.970269 -0.96645054 35.502112 -407.03814 0 156600 -407.03827 -407.03827 -0.78958122 0.60782584 -2.8990021 -0.07756742 -407.03827 0 156700 -407.03828 -407.03828 0.48735187 0.84827514 -0.13518741 0.74896787 -407.03828 0 156800 -407.03828 -407.03828 -0.042372563 0.046294314 -0.091106409 -0.082305593 -407.03828 0 156900 -407.03828 -407.03828 -0.0074423205 0.015537933 -0.024545385 -0.01331951 -407.03828 0 157000 -407.03828 -407.03828 -0.0070842304 0.010440102 -0.013317885 -0.018374908 -407.03828 0 157100 -407.03828 -407.03828 -0.0010080523 -0.00071810336 -0.0013302359 -0.00097581756 -407.03828 0 157165 -407.03828 -407.03828 4.7098167e-06 4.0063809e-06 -8.7903701e-06 1.8913439e-05 -407.03828 0 Loop time of 0.338708 on 1 procs for 698 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.035898787 -407.038275819 -407.038275819 Force two-norm initial, final = 0.94191 3.02719e-08 Force max component initial, final = 0.686437 1.6207e-08 Final line search alpha, max atom move = 1 1.6207e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26532 | 0.26532 | 0.26532 | 0.0 | 78.33 Neigh | 0.017359 | 0.017359 | 0.017359 | 0.0 | 5.13 Comm | 0.014244 | 0.014244 | 0.014244 | 0.0 | 4.21 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.04 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.18 Other | | 0.04104 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157165 -406.94649 -406.94649 55.832934 -524.26106 -85.907039 777.6669 -406.94649 0 157200 -406.94892 -406.94892 56.770988 87.216066 92.246065 -9.1491668 -406.94892 0 157300 -406.94909 -406.94909 1.2059263 2.3951948 2.2934774 -1.0708934 -406.94909 0 157400 -406.94911 -406.94911 1.0801144 0.60471646 -2.6511263 5.286753 -406.94911 0 157500 -406.94911 -406.94911 0.0016754699 0.023538958 0.027628068 -0.046140616 -406.94911 0 157600 -406.94911 -406.94911 0.0019220534 0.0022666882 0.0015909848 0.0019084872 -406.94911 0 157619 -406.94911 -406.94911 0.0008676145 0.0026866395 -0.00077366193 0.00068986599 -406.94911 0 Loop time of 0.217778 on 1 procs for 454 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.946489593 -406.94911297 -406.94911297 Force two-norm initial, final = 0.833547 2.79182e-06 Force max component initial, final = 0.666623 2.30395e-06 Final line search alpha, max atom move = 1 2.30395e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16303 | 0.16303 | 0.16303 | 0.0 | 74.86 Neigh | 0.020324 | 0.020324 | 0.020324 | 0.0 | 9.33 Comm | 0.0093718 | 0.0093718 | 0.0093718 | 0.0 | 4.30 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.04 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.17 Other | | 0.02461 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157619 -406.87709 -406.87709 135.66445 -308.97539 -40.010422 755.97917 -406.87709 0 157700 -406.87943 -406.87943 20.029197 28.767761 -5.5812256 36.901055 -406.87943 0 157800 -406.87948 -406.87948 3.9320713 8.9599802 1.4764408 1.3597929 -406.87948 0 157900 -406.87948 -406.87948 0.27548997 0.44894993 0.60657554 -0.22905557 -406.87948 0 158000 -406.87948 -406.87948 -0.073328759 -0.1521994 -0.069982126 0.0021952496 -406.87948 0 158100 -406.87948 -406.87948 -0.066002752 -0.097279232 -0.045702354 -0.055026669 -406.87948 0 158200 -406.87948 -406.87948 -0.001032399 -0.0049277581 0.0020737826 -0.00024322143 -406.87948 0 158300 -406.87948 -406.87948 -0.00068489259 -0.00058428288 -0.00068878814 -0.00078160677 -406.87948 0 158400 -406.87948 -406.87948 2.3638084e-08 3.7503166e-07 -3.4215785e-07 3.8040435e-08 -406.87948 0 158500 -406.87948 -406.87948 -1.0139578e-08 -3.4290331e-08 1.9816899e-08 -1.5945301e-08 -406.87948 0 158600 -406.87948 -406.87948 3.6851779e-09 8.4360004e-09 -2.4441441e-09 5.0636775e-09 -406.87948 0 158610 -406.87948 -406.87948 -1.6945882e-09 -6.9464604e-09 -1.4148639e-09 3.2775596e-09 -406.87948 0 Loop time of 0.501849 on 1 procs for 991 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.877085078 -406.879484292 -406.879484292 Force two-norm initial, final = 0.729056 6.78239e-12 Force max component initial, final = 0.648112 5.95734e-12 Final line search alpha, max atom move = 1 5.95734e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39161 | 0.39161 | 0.39161 | 0.0 | 78.03 Neigh | 0.027617 | 0.027617 | 0.027617 | 0.0 | 5.50 Comm | 0.020611 | 0.020611 | 0.020611 | 0.0 | 4.11 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.04 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.17 Other | | 0.06099 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158610 -406.82717 -406.82717 155.5992 -166.04932 -11.91335 644.76027 -406.82717 0 158700 -406.82889 -406.82889 -4.2041619 -0.56261221 -9.3366127 -2.7132609 -406.82889 0 158800 -406.82891 -406.82891 -2.1142968 -4.5540701 -0.23760624 -1.5512141 -406.82891 0 158900 -406.82891 -406.82891 0.17924018 0.067962748 0.52862241 -0.058864609 -406.82891 0 159000 -406.82891 -406.82891 0.0016273365 -0.010700308 0.0058050177 0.0097773003 -406.82891 0 159100 -406.82891 -406.82891 4.4439191e-06 1.4057391e-05 1.1024171e-05 -1.1749805e-05 -406.82891 0 159200 -406.82891 -406.82891 1.9264866e-07 8.0907769e-07 -1.8597383e-06 1.6286066e-06 -406.82891 0 159300 -406.82891 -406.82891 -5.1101279e-08 -5.1080238e-08 -6.4254924e-10 -1.0158105e-07 -406.82891 0 159400 -406.82891 -406.82891 -1.8079925e-08 -8.2254006e-09 -2.6460025e-08 -1.9554348e-08 -406.82891 0 159430 -406.82891 -406.82891 -1.7338261e-09 -2.9130258e-09 5.7516798e-10 -2.8636206e-09 -406.82891 0 Loop time of 0.408419 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.82716663 -406.828912314 -406.828912314 Force two-norm initial, final = 0.596211 7.72277e-12 Force max component initial, final = 0.552859 2.49848e-12 Final line search alpha, max atom move = 1 2.49848e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31923 | 0.31923 | 0.31923 | 0.0 | 78.16 Neigh | 0.02228 | 0.02228 | 0.02228 | 0.0 | 5.46 Comm | 0.017032 | 0.017032 | 0.017032 | 0.0 | 4.17 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.19 Other | | 0.04898 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159430 -406.79478 -406.79478 130.18848 -80.85502 2.1699718 469.2505 -406.79478 0 159500 -406.79569 -406.79569 -3.736509 -2.6030086 -4.8387134 -3.767805 -406.79569 0 159600 -406.79571 -406.79571 -0.53400139 0.83083234 -2.9542202 0.52138371 -406.79571 0 159700 -406.79571 -406.79571 0.4799893 0.6643895 -0.014983109 0.79056152 -406.79571 0 159800 -406.79571 -406.79571 0.48045583 0.63087631 0.53729311 0.27319808 -406.79571 0 159900 -406.79571 -406.79571 0.12206419 0.09099776 -0.014899431 0.29009423 -406.79571 0 160000 -406.79571 -406.79571 0.012885987 0.04065381 -0.025138428 0.02314258 -406.79571 0 160100 -406.79571 -406.79571 0.10220191 0.18057484 0.11615552 0.009875384 -406.79571 0 160200 -406.79571 -406.79571 -0.00054352269 -0.0005461033 -0.00051456671 -0.00056989805 -406.79571 0 160300 -406.79571 -406.79571 -1.9420298e-07 -6.4792226e-07 4.0685293e-08 2.4628021e-08 -406.79571 0 160320 -406.79571 -406.79571 -1.1124732e-06 -1.1641181e-06 -1.1833499e-06 -9.8995177e-07 -406.79571 0 Loop time of 0.411257 on 1 procs for 890 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.79477846 -406.79570696 -406.79570696 Force two-norm initial, final = 0.427223 1.75474e-09 Force max component initial, final = 0.402436 1.01498e-09 Final line search alpha, max atom move = 1 1.01498e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32849 | 0.32849 | 0.32849 | 0.0 | 79.87 Neigh | 0.015213 | 0.015213 | 0.015213 | 0.0 | 3.70 Comm | 0.016675 | 0.016675 | 0.016675 | 0.0 | 4.05 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.04 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.18 Other | | 0.04999 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160320 -406.77761 -406.77761 84.455591 -26.685833 7.3819162 272.67069 -406.77761 0 160400 -406.77796 -406.77796 -0.94027247 -2.3947023 1.6911777 -2.1172928 -406.77796 0 160500 -406.77797 -406.77797 0.15257359 -0.43459915 1.8917583 -0.99943843 -406.77797 0 160595 -406.77797 -406.77797 -0.074465618 -0.010441364 -0.046802535 -0.16615295 -406.77797 0 Loop time of 0.1452 on 1 procs for 275 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.777612501 -406.777966066 -406.777966066 Force two-norm initial, final = 0.247528 0.000157638 Force max component initial, final = 0.233878 0.000142513 Final line search alpha, max atom move = 1 0.000142513 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10773 | 0.10773 | 0.10773 | 0.0 | 74.19 Neigh | 0.013865 | 0.013865 | 0.013865 | 0.0 | 9.55 Comm | 0.0063944 | 0.0063944 | 0.0063944 | 0.0 | 4.40 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.04 Modify | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.19 Other | | 0.01688 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160595 -406.77459 -406.77459 17.312564 -3.1007729 2.0948987 52.943565 -406.77459 0 160600 -406.77463 -406.77463 -212.2086 -236.85517 -195.7253 -204.04532 -406.77463 0 160700 -406.77466 -406.77466 -1.4397143 -1.6687659 -1.0739214 -1.5764556 -406.77466 0 160800 -406.77467 -406.77467 0.99867356 0.81818869 1.3582731 0.81955887 -406.77467 0 160900 -406.77467 -406.77467 0.057449314 0.0023670373 0.050390779 0.11959013 -406.77467 0 161000 -406.77467 -406.77467 -0.03224447 -0.023393952 -0.035632678 -0.03770678 -406.77467 0 161100 -406.77467 -406.77467 -9.0302242e-05 0.00043643938 -4.3513064e-05 -0.00066383304 -406.77467 0 161200 -406.77467 -406.77467 -7.1923908e-06 -7.5530184e-06 -5.8506222e-06 -8.1735319e-06 -406.77467 0 161300 -406.77467 -406.77467 8.1355724e-09 4.3138726e-09 5.8859277e-08 -3.8766433e-08 -406.77467 0 161400 -406.77467 -406.77467 -7.6407372e-08 -5.7363586e-08 -1.0657707e-07 -6.5281465e-08 -406.77467 0 161415 -406.77467 -406.77467 1.5713057e-08 1.3574376e-07 -1.1258756e-07 2.3982968e-08 -406.77467 0 Loop time of 0.366259 on 1 procs for 820 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.774590444 -406.77466666 -406.77466666 Force two-norm initial, final = 0.0579014 1.55524e-10 Force max component initial, final = 0.0454151 1.16444e-10 Final line search alpha, max atom move = 1 1.16444e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29746 | 0.29746 | 0.29746 | 0.0 | 81.22 Neigh | 0.0081723 | 0.0081723 | 0.0081723 | 0.0 | 2.23 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 4.09 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.05 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.19 Other | | 0.04474 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161415 -406.78548 -406.78548 -54.759324 12.241787 -5.8980668 -170.62169 -406.78548 0 161500 -406.78565 -406.78565 0.36522598 -5.131359 17.439043 -11.212006 -406.78565 0 161600 -406.78566 -406.78566 1.2630025 1.3606234 0.97212958 1.4562544 -406.78566 0 161700 -406.78566 -406.78566 0.22059162 0.28536791 -0.083506142 0.45991309 -406.78566 0 161800 -406.78566 -406.78566 0.043120868 -0.023109484 -0.0043762109 0.1568483 -406.78566 0 161900 -406.78566 -406.78566 0.0071748829 0.0052600122 -0.0094091966 0.025673833 -406.78566 0 162000 -406.78566 -406.78566 0.00044388275 0.00051035163 0.00038576054 0.00043553608 -406.78566 0 162100 -406.78566 -406.78566 0.0027003441 0.0053559589 0.002305943 0.00043913041 -406.78566 0 162131 -406.78566 -406.78566 -3.3048471e-06 -2.1401242e-05 1.8161642e-05 -6.6749418e-06 -406.78566 0 Loop time of 0.35341 on 1 procs for 716 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.785478238 -406.785659195 -406.785659195 Force two-norm initial, final = 0.156622 1.74526e-07 Force max component initial, final = 0.146362 3.74444e-08 Final line search alpha, max atom move = 1 3.74444e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2835 | 0.2835 | 0.2835 | 0.0 | 80.22 Neigh | 0.010723 | 0.010723 | 0.010723 | 0.0 | 3.03 Comm | 0.014244 | 0.014244 | 0.014244 | 0.0 | 4.03 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.17 Other | | 0.0442 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162131 -406.81092 -406.81092 -106.57306 52.927123 -4.2740083 -368.3723 -406.81092 0 162200 -406.81151 -406.81151 -4.3769076 -1.3252448 -2.6729463 -9.1325317 -406.81151 0 162300 -406.81152 -406.81152 4.4547092 2.8091542 4.1186886 6.4362846 -406.81152 0 162400 -406.81152 -406.81152 0.16010778 0.19120282 0.1669698 0.12215072 -406.81152 0 162500 -406.81152 -406.81152 0.0061274107 0.037349122 -0.14100925 0.12204236 -406.81152 0 162600 -406.81152 -406.81152 0.033040715 0.025327963 0.059680218 0.014113964 -406.81152 0 162681 -406.81152 -406.81152 -5.3566912e-05 0.00027434503 -0.00055350766 0.00011846189 -406.81152 0 Loop time of 0.262032 on 1 procs for 550 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.810915269 -406.811524196 -406.811524196 Force two-norm initial, final = 0.334276 5.45082e-07 Force max component initial, final = 0.315978 4.74733e-07 Final line search alpha, max atom move = 1 4.74733e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20381 | 0.20381 | 0.20381 | 0.0 | 77.78 Neigh | 0.016256 | 0.016256 | 0.016256 | 0.0 | 6.20 Comm | 0.010771 | 0.010771 | 0.010771 | 0.0 | 4.11 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.04 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.17 Other | | 0.03066 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162681 -406.85251 -406.85251 -134.68698 126.05771 7.9323386 -538.05097 -406.85251 0 162700 -406.85365 -406.85365 -127.38279 -199.05593 -114.60344 -68.488998 -406.85365 0 162800 -406.85378 -406.85378 1.9643721 1.4823604 0.91861526 3.4921406 -406.85378 0 162900 -406.85379 -406.85379 -0.022245206 0.13026067 0.2252923 -0.42228858 -406.85379 0 163000 -406.85379 -406.85379 0.37109766 0.00072819706 0.68230897 0.43025583 -406.85379 0 163100 -406.85379 -406.85379 -0.0011238254 -0.0019945178 -0.0023091526 0.00093219413 -406.85379 0 163200 -406.85379 -406.85379 -0.0001255412 -0.00034002085 5.3663047e-05 -9.02658e-05 -406.85379 0 163300 -406.85379 -406.85379 -1.2292394e-05 -2.3037922e-05 4.7506832e-06 -1.8589943e-05 -406.85379 0 163365 -406.85379 -406.85379 3.2979284e-08 1.7970055e-07 -1.365376e-07 5.5774896e-08 -406.85379 0 Loop time of 0.334384 on 1 procs for 684 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.85250711 -406.853792367 -406.853792367 Force two-norm initial, final = 0.49492 2.41659e-10 Force max component initial, final = 0.461471 1.54089e-10 Final line search alpha, max atom move = 1 1.54089e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26473 | 0.26473 | 0.26473 | 0.0 | 79.17 Neigh | 0.015004 | 0.015004 | 0.015004 | 0.0 | 4.49 Comm | 0.013624 | 0.013624 | 0.013624 | 0.0 | 4.07 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.05 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.18 Other | | 0.04024 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 55 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 : 163365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163365 -406.91244 -406.91244 -137.52097 235.52891 27.711258 -675.80307 -406.91244 0 163400 -406.91438 -406.91438 8.4758297 11.598725 4.8036299 9.0251345 -406.91438 0 163500 -406.91447 -406.91447 2.6307963 2.3509963 2.5401746 3.0012178 -406.91447 0 163600 -406.91448 -406.91448 0.088124702 0.60747716 -1.5654555 1.2223525 -406.91448 0 163700 -406.91449 -406.91449 0.065447171 0.32093938 -0.1619702 0.037372333 -406.91449 0 163800 -406.91449 -406.91449 0.00010665397 -0.00057769568 -0.0020621696 0.0029598272 -406.91449 0 163882 -406.91449 -406.91449 2.0707486e-06 4.8762702e-05 -4.7261039e-05 4.7105827e-06 -406.91449 0 Loop time of 0.242621 on 1 procs for 517 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.912435698 -406.914485102 -406.914485102 Force two-norm initial, final = 0.639445 5.97574e-08 Force max component initial, final = 0.579526 4.1803e-08 Final line search alpha, max atom move = 1 4.1803e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18932 | 0.18932 | 0.18932 | 0.0 | 78.03 Neigh | 0.014767 | 0.014767 | 0.014767 | 0.0 | 6.09 Comm | 0.0099277 | 0.0099277 | 0.0099277 | 0.0 | 4.09 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.04 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.18 Other | | 0.02809 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163882 -406.99219 -406.99219 -83.53826 418.15294 64.155989 -732.92371 -406.99219 0 163900 -406.99431 -406.99431 -13.860334 0.86123915 -4.4147712 -38.027469 -406.99431 0 164000 -406.99464 -406.99464 -1.9094853 -1.2730981 -3.2883942 -1.1669636 -406.99464 0 164100 -406.99466 -406.99466 -0.3113229 -0.62407332 0.29377651 -0.60367187 -406.99466 0 164200 -406.99466 -406.99466 0.37261467 0.24265277 0.61323784 0.26195341 -406.99466 0 164300 -406.99466 -406.99466 0.0043489725 0.004813575 0.0039352062 0.0042981361 -406.99466 0 164349 -406.99466 -406.99466 -4.4025799e-05 -4.624553e-05 -3.970397e-05 -4.6127897e-05 -406.99466 0 Loop time of 0.24306 on 1 procs for 467 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.992189466 -406.994657781 -406.994657781 Force two-norm initial, final = 0.750835 6.68814e-08 Force max component initial, final = 0.628396 3.96351e-08 Final line search alpha, max atom move = 1 3.96351e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18139 | 0.18139 | 0.18139 | 0.0 | 74.63 Neigh | 0.023014 | 0.023014 | 0.023014 | 0.0 | 9.47 Comm | 0.010303 | 0.010303 | 0.010303 | 0.0 | 4.24 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.04 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.15 Other | | 0.0279 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3082 ave 3082 max 3082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 79 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164349 -407.09174 -407.09174 21.711933 662.67834 115.59127 -713.13382 -407.09174 0 164400 -407.09411 -407.09411 14.943887 11.941433 14.56344 18.326787 -407.09411 0 164500 -407.09421 -407.09421 -3.6971025 -8.2958883 10.292386 -13.087806 -407.09421 0 164600 -407.09421 -407.09421 0.27887474 -0.047384325 -0.033052456 0.917061 -407.09421 0 164700 -407.09421 -407.09421 0.43688057 0.36773562 0.47024587 0.47266021 -407.09421 0 164800 -407.09421 -407.09421 -0.092264376 0.20433816 -0.33914747 -0.14198382 -407.09421 0 164900 -407.09421 -407.09421 -0.13829162 -0.067653205 -0.037469035 -0.30975262 -407.09421 0 165000 -407.09421 -407.09421 -0.080699275 -0.023306095 -0.10983003 -0.1089617 -407.09421 0 165100 -407.09421 -407.09421 0.09895187 0.19889912 0.066556454 0.031400039 -407.09421 0 165200 -407.09421 -407.09421 -0.00049623451 -0.0044074625 0.00074280682 0.0021759521 -407.09421 0 165300 -407.09421 -407.09421 0.0003630087 0.00048600196 -5.4979875e-05 0.00065800401 -407.09421 0 165400 -407.09421 -407.09421 3.2776638e-06 -2.0483151e-06 1.5879116e-05 -3.9978093e-06 -407.09421 0 165500 -407.09421 -407.09421 -4.9917994e-08 -3.3599286e-08 -6.6581474e-08 -4.9573221e-08 -407.09421 0 165577 -407.09421 -407.09421 -1.112266e-08 -9.0336725e-09 -1.8052418e-08 -6.2818894e-09 -407.09421 0 Loop time of 0.578511 on 1 procs for 1228 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.091735909 -407.094208015 -407.094208015 Force two-norm initial, final = 0.861427 1.8499e-11 Force max component initial, final = 0.611334 1.54753e-11 Final line search alpha, max atom move = 1 1.54753e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46715 | 0.46715 | 0.46715 | 0.0 | 80.75 Neigh | 0.015618 | 0.015618 | 0.015618 | 0.0 | 2.70 Comm | 0.023427 | 0.023427 | 0.023427 | 0.0 | 4.05 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.05 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.18 Other | | 0.071 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 61 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165577 -407.20961 -407.20961 188.32887 1007.7428 177.80525 -620.56142 -407.20961 0 165600 -407.21151 -407.21151 6.0873769 53.210456 25.673389 -60.621715 -407.21151 0 165700 -407.2117 -407.2117 -1.7109596 -1.2937993 -1.870733 -1.9683465 -407.2117 0 165800 -407.21171 -407.21171 -1.1798172 0.65686985 -1.6131955 -2.5831259 -407.21171 0 165900 -407.21171 -407.21171 0.0093904203 -0.023023453 0.018100154 0.03309456 -407.21171 0 166000 -407.21171 -407.21171 1.3918037e-05 8.7127487e-06 2.7914314e-05 5.1270468e-06 -407.21171 0 166100 -407.21171 -407.21171 7.9736911e-08 1.4356013e-07 4.0402022e-08 5.5248583e-08 -407.21171 0 166119 -407.21171 -407.21171 -2.4825705e-08 -4.1180665e-08 2.5807384e-08 -5.9103834e-08 -407.21171 0 Loop time of 0.243263 on 1 procs for 542 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.209607567 -407.211709055 -407.211709055 Force two-norm initial, final = 1.03931 6.69302e-11 Force max component initial, final = 0.863814 5.06844e-11 Final line search alpha, max atom move = 1 5.06844e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18782 | 0.18782 | 0.18782 | 0.0 | 77.21 Neigh | 0.015507 | 0.015507 | 0.015507 | 0.0 | 6.37 Comm | 0.010465 | 0.010465 | 0.010465 | 0.0 | 4.30 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.04 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.17 Other | | 0.02894 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166119 -407.34076 -407.34076 448.21584 1502.4578 256.14551 -413.95578 -407.34076 0 166200 -407.34222 -407.34222 6.4579394 3.5379664 9.9141943 5.9216575 -407.34222 0 166300 -407.34224 -407.34224 -6.1516122 -13.623046 -0.27918239 -4.5526084 -407.34224 0 166400 -407.34224 -407.34224 -0.37003726 -0.18483507 -0.0038273421 -0.92144938 -407.34224 0 166500 -407.34224 -407.34224 -0.020156915 -0.019870318 -0.030573127 -0.010027299 -407.34224 0 166600 -407.34224 -407.34224 -0.0019250403 -0.0016693032 -0.0020777308 -0.0020280869 -407.34224 0 166700 -407.34224 -407.34224 4.8715499e-07 6.2595313e-09 3.0789931e-06 -1.6237877e-06 -407.34224 0 166758 -407.34224 -407.34224 -1.8016847e-08 -6.4169352e-08 -1.7975689e-07 1.898757e-07 -407.34224 0 Loop time of 0.317928 on 1 procs for 639 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.340764364 -407.342241326 -407.342241326 Force two-norm initial, final = 1.35903 2.64174e-10 Force max component initial, final = 1.28793 1.6287e-10 Final line search alpha, max atom move = 1 1.6287e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24437 | 0.24437 | 0.24437 | 0.0 | 76.86 Neigh | 0.019887 | 0.019887 | 0.019887 | 0.0 | 6.26 Comm | 0.013639 | 0.013639 | 0.013639 | 0.0 | 4.29 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.04 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.19 Other | | 0.03932 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166758 -407.477 -407.477 697.41682 1951.2717 314.86872 -173.88997 -407.477 0 166800 -407.47807 -407.47807 18.62811 27.280135 5.8407313 22.763464 -407.47807 0 166900 -407.47809 -407.47809 -1.7227703 -2.5871584 -2.2044347 -0.37671792 -407.47809 0 167000 -407.47809 -407.47809 1.9118501 1.0822255 2.508304 2.1450209 -407.47809 0 167100 -407.47809 -407.47809 -0.17660356 0.027775507 -0.3172923 -0.24029389 -407.47809 0 167200 -407.47809 -407.47809 -0.33572547 -0.23643807 -0.71912493 -0.051613412 -407.47809 0 167300 -407.47809 -407.47809 -0.088817939 -0.059811768 -0.16374487 -0.042897182 -407.47809 0 167400 -407.47809 -407.47809 -0.17159303 -0.20238439 -0.31767308 0.0052783945 -407.47809 0 167500 -407.47809 -407.47809 0.39150922 0.29909546 0.39723816 0.47819404 -407.47809 0 167600 -407.47809 -407.47809 0.012779261 0.01113291 0.0099404439 0.017264428 -407.47809 0 167609 -407.47809 -407.47809 0.015603469 -0.042940116 0.0010114774 0.088739045 -407.47809 0 Loop time of 0.389811 on 1 procs for 851 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.476999273 -407.478092116 -407.478092116 Force two-norm initial, final = 1.70221 8.65765e-05 Force max component initial, final = 1.6731 7.61511e-05 Final line search alpha, max atom move = 1 7.61511e-05 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31484 | 0.31484 | 0.31484 | 0.0 | 80.77 Neigh | 0.0093372 | 0.0093372 | 0.0093372 | 0.0 | 2.40 Comm | 0.015794 | 0.015794 | 0.015794 | 0.0 | 4.05 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.04 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.18 Other | | 0.049 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167609 -407.6065 -407.6065 604.55481 1712.9909 282.13284 -181.45935 -407.6065 0 167700 -407.60743 -407.60743 2.7285153 4.3788681 -0.49261442 4.2992923 -407.60743 0 167800 -407.60743 -407.60743 -0.92738757 -0.74594169 -1.15891 -0.87731108 -407.60743 0 167900 -407.60743 -407.60743 -0.11418732 -0.13797409 -0.11259465 -0.091993212 -407.60743 0 168000 -407.60743 -407.60743 0.00029296416 0.001163929 -0.001211202 0.00092616551 -407.60743 0 168015 -407.60743 -407.60743 -0.0013505288 -0.0099784267 0.0032270342 0.0026998061 -407.60743 0 Loop time of 0.201207 on 1 procs for 406 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.606495484 -407.607430795 -407.607430795 Force two-norm initial, final = 1.49846 1.07007e-05 Force max component initial, final = 1.46947 8.55513e-06 Final line search alpha, max atom move = 1 8.55513e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15774 | 0.15774 | 0.15774 | 0.0 | 78.40 Neigh | 0.010506 | 0.010506 | 0.010506 | 0.0 | 5.22 Comm | 0.0082686 | 0.0082686 | 0.0082686 | 0.0 | 4.11 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.17 Other | | 0.02428 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 168015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168015 -407.72065 -407.72065 35.905869 467.45342 209.28527 -569.02108 -407.72065 0 168100 -407.72308 -407.72308 -109.6816 -57.476881 -153.89775 -117.67018 -407.72308 0 168200 -407.72315 -407.72315 2.1985928 2.7328075 5.518278 -1.655307 -407.72315 0 168300 -407.72316 -407.72316 2.8999243 5.8208932 7.3954113 -4.5165315 -407.72316 0 168400 -407.72317 -407.72317 -0.0085447818 -0.0082252143 -0.0079944525 -0.0094146788 -407.72317 0 168500 -407.72317 -407.72317 -0.0052081906 -0.0092831458 -0.0047296788 -0.0016117471 -407.72317 0 168600 -407.72317 -407.72317 -0.0024383759 -0.008661618 0.0082548576 -0.0069083674 -407.72317 0 168700 -407.72317 -407.72317 -0.0030724056 -0.00119043 -0.0032061848 -0.004820602 -407.72317 0 168800 -407.72317 -407.72317 2.4876322e-08 2.5829444e-06 3.9633911e-07 -2.9046545e-06 -407.72317 0 168900 -407.72317 -407.72317 1.3265067e-08 -4.0131991e-09 4.1052858e-08 2.7555415e-09 -407.72317 0 168991 -407.72317 -407.72317 6.4855887e-09 2.2033307e-08 9.6930791e-10 -3.5458493e-09 -407.72317 0 Loop time of 0.5073 on 1 procs for 976 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.720653178 -407.723166016 -407.723166016 Force two-norm initial, final = 0.681306 1.92629e-11 Force max component initial, final = 0.488328 1.89027e-11 Final line search alpha, max atom move = 1 1.89027e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39354 | 0.39354 | 0.39354 | 0.0 | 77.58 Neigh | 0.02891 | 0.02891 | 0.02891 | 0.0 | 5.70 Comm | 0.021275 | 0.021275 | 0.021275 | 0.0 | 4.19 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.04 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.18 Other | | 0.06242 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 92 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168991 -407.82365 -407.82365 -573.64273 -930.89168 204.22072 -994.25724 -407.82365 0 169000 -407.82773 -407.82773 -89.337749 -35.504434 -95.607129 -136.90169 -407.82773 0 169100 -407.82917 -407.82917 -10.121561 -24.036495 -31.534155 25.205967 -407.82917 0 169200 -407.8292 -407.8292 -3.8762188 -2.2808472 -9.7997645 0.45195545 -407.8292 0 169300 -407.8292 -407.8292 -0.31205029 -1.5131086 0.78032578 -0.20336805 -407.8292 0 169400 -407.8292 -407.8292 0.15346908 0.15889689 -0.0006659591 0.3021763 -407.8292 0 169500 -407.8292 -407.8292 0.0010197291 0.028923635 -0.073464447 0.047599999 -407.8292 0 169600 -407.8292 -407.8292 -0.0024407195 -0.0018302522 -0.0031345649 -0.0023573415 -407.8292 0 169666 -407.8292 -407.8292 0.00011995149 9.1629158e-05 0.00024613229 2.2093034e-05 -407.8292 0 Loop time of 0.334268 on 1 procs for 675 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.823645526 -407.829200819 -407.829200819 Force two-norm initial, final = 1.21406 3.46554e-07 Force max component initial, final = 0.853245 2.11055e-07 Final line search alpha, max atom move = 1 2.11055e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25573 | 0.25573 | 0.25573 | 0.0 | 76.50 Neigh | 0.022316 | 0.022316 | 0.022316 | 0.0 | 6.68 Comm | 0.014551 | 0.014551 | 0.014551 | 0.0 | 4.35 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.04 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.17 Other | | 0.04096 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169666 -407.91662 -407.91662 -826.76137 -1622.1028 259.62255 -1117.8038 -407.91662 0 169700 -407.92293 -407.92293 -22.072784 32.665673 -73.35245 -25.531576 -407.92293 0 169800 -407.92339 -407.92339 1.7199581 8.964257 4.4535583 -8.257941 -407.92339 0 169900 -407.92343 -407.92343 0.13790085 0.95417364 -0.069121111 -0.47134998 -407.92343 0 170000 -407.92343 -407.92343 0.32512901 0.21188499 0.42304931 0.34045272 -407.92343 0 170100 -407.92343 -407.92343 0.035241021 0.012820063 -0.0079156237 0.10081862 -407.92343 0 170200 -407.92343 -407.92343 0.0052501555 -0.0098572697 -0.0031111637 0.0287189 -407.92343 0 170300 -407.92343 -407.92343 0.0060815944 0.012103052 -0.0045827453 0.010724476 -407.92343 0 170400 -407.92343 -407.92343 8.2972213e-06 6.6604173e-06 4.5514674e-06 1.3679779e-05 -407.92343 0 170492 -407.92343 -407.92343 -7.8211325e-07 -6.8458739e-07 -9.0289025e-07 -7.5886211e-07 -407.92343 0 Loop time of 0.376541 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.916624697 -407.923431413 -407.923431413 Force two-norm initial, final = 1.73193 1.20293e-09 Force max component initial, final = 1.39144 7.73639e-10 Final line search alpha, max atom move = 1 7.73639e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28979 | 0.28979 | 0.28979 | 0.0 | 76.96 Neigh | 0.024974 | 0.024974 | 0.024974 | 0.0 | 6.63 Comm | 0.016135 | 0.016135 | 0.016135 | 0.0 | 4.29 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.18 Other | | 0.04482 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 95 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170492 -407.98801 -407.98801 -711.43608 -1580.431 351.90779 -905.78504 -407.98801 0 170500 -407.99151 -407.99151 -138.86182 -145.67676 -95.736296 -175.17242 -407.99151 0 170600 -407.99269 -407.99269 -0.95333364 -12.795996 16.300088 -6.364093 -407.99269 0 170700 -407.99271 -407.99271 10.460723 12.702769 8.7212239 9.9581764 -407.99271 0 170800 -407.99271 -407.99271 0.024638629 -0.0056386065 -0.1092406 0.18879509 -407.99271 0 170900 -407.99271 -407.99271 -0.0001190112 0.001200875 0.00040920185 -0.0019671105 -407.99271 0 171000 -407.99271 -407.99271 -0.00014388013 -0.00010272543 0.00011050148 -0.00043941646 -407.99271 0 171100 -407.99271 -407.99271 1.1512936e-08 3.5332659e-08 6.2882064e-08 -6.3675917e-08 -407.99271 0 171200 -407.99271 -407.99271 7.6487879e-09 8.053239e-09 3.6620864e-09 1.1231038e-08 -407.99271 0 171267 -407.99271 -407.99271 2.2876585e-09 4.1102082e-09 3.3873635e-09 -6.3459624e-10 -407.99271 0 Loop time of 0.449624 on 1 procs for 775 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.988009196 -407.992711828 -407.992711828 Force two-norm initial, final = 1.61047 4.93436e-12 Force max component initial, final = 1.35495 3.52516e-12 Final line search alpha, max atom move = 1 3.52516e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32584 | 0.32584 | 0.32584 | 0.0 | 72.47 Neigh | 0.021204 | 0.021204 | 0.021204 | 0.0 | 4.72 Comm | 0.016792 | 0.016792 | 0.016792 | 0.0 | 3.73 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.03 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.16 Other | | 0.08493 | | | 18.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171267 -408.02779 -408.02779 -364.15755 -1127.2711 497.80693 -463.00846 -408.02779 0 171300 -408.02953 -408.02953 2.0164431 68.431119 -71.366927 8.9851378 -408.02953 0 171400 -408.02963 -408.02963 -0.95273306 -5.5975743 2.8270679 -0.087692763 -408.02963 0 171500 -408.02964 -408.02964 0.5698369 -1.5778654 0.078184371 3.2091917 -408.02964 0 171600 -408.02964 -408.02964 0.87416061 1.3875951 1.0285012 0.20638559 -408.02964 0 171700 -408.02964 -408.02964 0.0025904627 0.027747629 -0.010620834 -0.0093554068 -408.02964 0 171800 -408.02964 -408.02964 -0.0018582339 -0.0035910982 -0.00026260386 -0.0017209995 -408.02964 0 171900 -408.02964 -408.02964 0.00045337175 -0.00044050911 0.0006636645 0.0011369599 -408.02964 0 171969 -408.02964 -408.02964 -1.9856462e-05 -7.2871894e-06 -3.2673042e-05 -1.9609154e-05 -408.02964 0 Loop time of 0.333463 on 1 procs for 702 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.027794447 -408.029636205 -408.029636205 Force two-norm initial, final = 1.13765 3.8644e-08 Force max component initial, final = 0.966011 2.79765e-08 Final line search alpha, max atom move = 1 2.79765e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25569 | 0.25569 | 0.25569 | 0.0 | 76.68 Neigh | 0.021527 | 0.021527 | 0.021527 | 0.0 | 6.46 Comm | 0.014675 | 0.014675 | 0.014675 | 0.0 | 4.40 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.04 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.20 Other | | 0.04076 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171969 -408.03418 -408.03418 34.244454 -587.67538 658.79462 31.614116 -408.03418 0 172000 -408.03478 -408.03478 -4.3783223 -1.865514 -3.15119 -8.1182629 -408.03478 0 172100 -408.03479 -408.03479 0.95638741 2.5127543 1.1516779 -0.79527002 -408.03479 0 172200 -408.0348 -408.0348 1.1089791 -1.3295732 1.4594431 3.1970675 -408.0348 0 172300 -408.0348 -408.0348 0.61801316 1.1893894 0.072128093 0.59252198 -408.0348 0 172328 -408.0348 -408.0348 0.002842984 -0.03150088 -0.011676924 0.051706756 -408.0348 0 Loop time of 0.187759 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.034183948 -408.034802045 -408.034802045 Force two-norm initial, final = 0.760827 5.81731e-05 Force max component initial, final = 0.564429 4.43015e-05 Final line search alpha, max atom move = 1 4.43015e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1443 | 0.1443 | 0.1443 | 0.0 | 76.86 Neigh | 0.011417 | 0.011417 | 0.011417 | 0.0 | 6.08 Comm | 0.0082355 | 0.0082355 | 0.0082355 | 0.0 | 4.39 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.05 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.18 Other | | 0.02337 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172328 -407.99246 -407.99246 424.5946 200.50322 522.16511 551.11546 -407.99246 0 172400 -407.99374 -407.99374 0.7615615 7.1997087 -2.8241855 -2.0908387 -407.99374 0 172500 -407.99376 -407.99376 1.1010713 0.63436083 1.4214254 1.2474276 -407.99376 0 172600 -407.99376 -407.99376 0.088513735 0.062310289 0.14130279 0.061928128 -407.99376 0 172700 -407.99376 -407.99376 0.0049275681 0.0033387075 0.0078583124 0.0035856844 -407.99376 0 172800 -407.99376 -407.99376 7.1757936e-06 -0.00020939073 3.4018643e-05 0.00019689947 -407.99376 0 172863 -407.99376 -407.99376 -1.0182153e-06 -9.1495861e-06 7.4705615e-06 -1.3756214e-06 -407.99376 0 Loop time of 0.244204 on 1 procs for 535 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.99245715 -407.993762255 -407.993762255 Force two-norm initial, final = 0.688474 1.02437e-08 Force max component initial, final = 0.472192 7.84187e-09 Final line search alpha, max atom move = 1 7.84187e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18841 | 0.18841 | 0.18841 | 0.0 | 77.15 Neigh | 0.011855 | 0.011855 | 0.011855 | 0.0 | 4.85 Comm | 0.010864 | 0.010864 | 0.010864 | 0.0 | 4.45 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.04 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.19 Other | | 0.03252 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 39 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 : 172863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172863 -407.96489 -407.96489 391.88319 -164.20654 855.6441 484.212 -407.96489 0 172900 -407.9663 -407.9663 -21.81485 7.4253772 -31.035263 -41.834665 -407.9663 0 173000 -407.96637 -407.96637 2.7795276 7.330846 -1.6969006 2.7046375 -407.96637 0 173100 -407.96637 -407.96637 0.20435513 0.40506225 -0.92805308 1.1360562 -407.96637 0 173200 -407.96637 -407.96637 0.1571663 -0.3125783 0.77319862 0.01087858 -407.96637 0 173300 -407.96637 -407.96637 0.00074782846 -0.050059986 0.060008541 -0.0077050691 -407.96637 0 173400 -407.96637 -407.96637 0.00040103786 0.00039591142 0.0013021426 -0.00049494047 -407.96637 0 173414 -407.96637 -407.96637 0.0033321225 0.0032191471 0.0035445902 0.0032326301 -407.96637 0 Loop time of 0.24954 on 1 procs for 551 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.964891975 -407.966372248 -407.966372248 Force two-norm initial, final = 0.867661 5.02466e-06 Force max component initial, final = 0.733304 3.03716e-06 Final line search alpha, max atom move = 1 3.03716e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18792 | 0.18792 | 0.18792 | 0.0 | 75.31 Neigh | 0.019037 | 0.019037 | 0.019037 | 0.0 | 7.63 Comm | 0.011063 | 0.011063 | 0.011063 | 0.0 | 4.43 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.04 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.17 Other | | 0.031 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173414 -407.91551 -407.91551 539.07628 10.321813 930.48972 676.4173 -407.91551 0 173500 -407.9178 -407.9178 -21.145683 -26.653791 -15.557371 -21.225887 -407.9178 0 173600 -407.91783 -407.91783 -0.87053206 -2.4031404 0.98564543 -1.1941012 -407.91783 0 173700 -407.91783 -407.91783 -0.46907593 0.61011355 -1.3192987 -0.69804268 -407.91783 0 173800 -407.91783 -407.91783 -0.020601831 0.03296083 -0.022068893 -0.072697429 -407.91783 0 173900 -407.91783 -407.91783 -0.0029001091 -0.0032573147 -0.0038653817 -0.001577631 -407.91783 0 173940 -407.91783 -407.91783 -0.0051880738 -0.0083386653 -0.0026023645 -0.0046231916 -407.91783 0 Loop time of 0.23297 on 1 procs for 526 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.915512991 -407.917827082 -407.917827082 Force two-norm initial, final = 1.00507 8.49643e-06 Force max component initial, final = 0.797656 7.1526e-06 Final line search alpha, max atom move = 1 7.1526e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18053 | 0.18053 | 0.18053 | 0.0 | 77.49 Neigh | 0.012634 | 0.012634 | 0.012634 | 0.0 | 5.42 Comm | 0.010138 | 0.010138 | 0.010138 | 0.0 | 4.35 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.18 Other | | 0.02917 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173940 -407.8522 -407.8522 504.0823 -69.936138 882.95561 699.22744 -407.8522 0 174000 -407.85453 -407.85453 -5.272006 -30.691151 11.413856 3.4612773 -407.85453 0 174100 -407.85458 -407.85458 -0.14845968 -0.33611693 -0.020378537 -0.088883569 -407.85458 0 174200 -407.85458 -407.85458 0.37030041 1.0901605 -0.48706944 0.50781018 -407.85458 0 174300 -407.85458 -407.85458 -0.11174925 -0.13760294 -0.077443123 -0.1202017 -407.85458 0 174400 -407.85458 -407.85458 0.00063577908 0.0087697142 0.015605137 -0.022467514 -407.85458 0 174500 -407.85458 -407.85458 -2.739629e-08 1.0805553e-07 -2.0203773e-07 1.1793331e-08 -407.85458 0 174536 -407.85458 -407.85458 3.2287334e-07 -2.0958383e-06 -1.760394e-06 4.8248524e-06 -407.85458 0 Loop time of 0.270864 on 1 procs for 596 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.852200038 -407.854584467 -407.854584467 Force two-norm initial, final = 0.986472 5.29618e-09 Force max component initial, final = 0.757178 4.13817e-09 Final line search alpha, max atom move = 1 4.13817e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21138 | 0.21138 | 0.21138 | 0.0 | 78.04 Neigh | 0.012225 | 0.012225 | 0.012225 | 0.0 | 4.51 Comm | 0.011625 | 0.011625 | 0.011625 | 0.0 | 4.29 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.04 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.18 Other | | 0.03503 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174536 -407.7847 -407.7847 346.16195 -259.56291 721.0153 577.03347 -407.7847 0 174600 -407.78641 -407.78641 1.4467588 -9.903955 1.5538646 12.690367 -407.78641 0 174700 -407.78643 -407.78643 2.6673813 0.71165667 3.9218157 3.3686714 -407.78643 0 174800 -407.78644 -407.78644 0.36553778 -0.39336871 1.1923873 0.29759479 -407.78644 0 174900 -407.78644 -407.78644 0.0029462809 0.0084168808 0.0029896252 -0.0025676633 -407.78644 0 175000 -407.78644 -407.78644 3.3706419e-05 4.6025788e-05 9.2612847e-06 4.5832184e-05 -407.78644 0 175100 -407.78644 -407.78644 3.8149207e-08 5.6595769e-08 1.2998288e-07 -7.213103e-08 -407.78644 0 175192 -407.78644 -407.78644 -9.192453e-10 4.1913591e-10 3.4726371e-10 -3.5241355e-09 -407.78644 0 Loop time of 0.307567 on 1 procs for 656 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.784699435 -407.78643521 -407.78643521 Force two-norm initial, final = 0.837461 5.80121e-12 Force max component initial, final = 0.618525 3.02343e-12 Final line search alpha, max atom move = 1 3.02343e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23098 | 0.23098 | 0.23098 | 0.0 | 75.10 Neigh | 0.023972 | 0.023972 | 0.023972 | 0.0 | 7.79 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 4.48 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.04 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.17 Other | | 0.03819 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175192 -407.72525 -407.72525 168.7103 -411.26881 509.87511 407.5246 -407.72525 0 175200 -407.72593 -407.72593 -70.387494 -67.285775 11.685449 -155.56216 -407.72593 0 175300 -407.72615 -407.72615 0.47326644 3.0602372 -1.2401656 -0.40027228 -407.72615 0 175400 -407.72615 -407.72615 0.88727048 1.3772879 0.75172732 0.53279625 -407.72615 0 175500 -407.72615 -407.72615 -0.066498364 -0.52257051 0.018130083 0.30494534 -407.72615 0 175530 -407.72615 -407.72615 -0.0060582985 -0.022985275 -0.010925392 0.015735772 -407.72615 0 Loop time of 0.17224 on 1 procs for 338 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.725245763 -407.72615287 -407.72615287 Force two-norm initial, final = 0.670328 4.85482e-05 Force max component initial, final = 0.437519 1.97329e-05 Final line search alpha, max atom move = 1 1.97329e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12855 | 0.12855 | 0.12855 | 0.0 | 74.63 Neigh | 0.014361 | 0.014361 | 0.014361 | 0.0 | 8.34 Comm | 0.0076623 | 0.0076623 | 0.0076623 | 0.0 | 4.45 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.05 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.18 Other | | 0.02127 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175530 -407.68184 -407.68184 54.347806 -409.20635 299.9569 272.29287 -407.68184 0 175600 -407.68221 -407.68221 -5.9339365 -5.8104787 2.4328748 -14.424205 -407.68221 0 175700 -407.68221 -407.68221 0.25985395 0.13095639 -0.16295771 0.81156317 -407.68221 0 175800 -407.68221 -407.68221 0.013698481 0.0098019647 0.0091425633 0.022150914 -407.68221 0 175900 -407.68221 -407.68221 0.030510984 -0.49624988 0.42253301 0.16524982 -407.68221 0 176000 -407.68221 -407.68221 0.0016678367 0.00573919 0.012593948 -0.013329628 -407.68221 0 176049 -407.68221 -407.68221 0.00054279113 -0.00064717268 0.0019209187 0.00035462737 -407.68221 0 Loop time of 0.236021 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.681841922 -407.682212365 -407.682212365 Force two-norm initial, final = 0.498151 2.83045e-06 Force max component initial, final = 0.351192 1.64834e-06 Final line search alpha, max atom move = 1 1.64834e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18365 | 0.18365 | 0.18365 | 0.0 | 77.81 Neigh | 0.010154 | 0.010154 | 0.010154 | 0.0 | 4.30 Comm | 0.010857 | 0.010857 | 0.010857 | 0.0 | 4.60 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.04 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.21 Other | | 0.03076 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176049 -407.65553 -407.65553 -17.391571 -312.79691 92.222824 168.39937 -407.65553 0 176100 -407.65563 -407.65563 -1.8016502 1.4158196 -6.3754776 -0.44529275 -407.65563 0 176200 -407.65564 -407.65564 -0.27819705 -0.19416971 -0.36260814 -0.27781331 -407.65564 0 176300 -407.65564 -407.65564 -0.13130196 -0.088739887 -0.07081383 -0.23435217 -407.65564 0 176400 -407.65564 -407.65564 -0.13819935 -0.13952471 -0.24258879 -0.032484542 -407.65564 0 176500 -407.65564 -407.65564 0.0070067554 0.011583548 -8.0418337e-06 0.0094447599 -407.65564 0 176600 -407.65564 -407.65564 -6.1563253e-06 -1.7894187e-05 -5.4376384e-05 5.3801595e-05 -407.65564 0 176700 -407.65564 -407.65564 -1.7819824e-07 -2.7040652e-07 -1.5888919e-07 -1.0529901e-07 -407.65564 0 176705 -407.65564 -407.65564 6.1834135e-08 -1.01409e-08 1.1525055e-07 8.0392754e-08 -407.65564 0 Loop time of 0.277191 on 1 procs for 656 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 = -407.655529697 -407.655640609 -407.655640609 Force two-norm initial, final = 0.316493 3.80983e-10 Force max component initial, final = 0.268467 9.89077e-11 Final line search alpha, max atom move = 1 9.89077e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22354 | 0.22354 | 0.22354 | 0.0 | 80.64 Neigh | 0.0045655 | 0.0045655 | 0.0045655 | 0.0 | 1.65 Comm | 0.011777 | 0.011777 | 0.011777 | 0.0 | 4.25 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.04 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.19 Other | | 0.03666 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 176705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176705 -407.64416 -407.64416 -11.799478 -155.62787 -6.7304487 126.95989 -407.64416 0 176800 -407.64419 -407.64419 -0.41161002 -0.57759902 -1.1626306 0.50539958 -407.64419 0 176900 -407.64419 -407.64419 -0.25059977 -0.21065204 -0.40443911 -0.13670815 -407.64419 0 177000 -407.64419 -407.64419 -0.10005877 -0.19529161 -0.01523311 -0.089651597 -407.64419 0 177075 -407.64419 -407.64419 0.016576548 0.027477761 -0.0062248393 0.028476723 -407.64419 0 Loop time of 0.16136 on 1 procs for 370 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.644159385 -407.644192186 -407.644192186 Force two-norm initial, final = 0.172973 5.37993e-05 Force max component initial, final = 0.133571 2.44388e-05 Final line search alpha, max atom move = 1 2.44388e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12998 | 0.12998 | 0.12998 | 0.0 | 80.55 Neigh | 0.0024023 | 0.0024023 | 0.0024023 | 0.0 | 1.49 Comm | 0.0068309 | 0.0068309 | 0.0068309 | 0.0 | 4.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.19 Other | | 0.0218 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 177075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177075 -407.64686 -407.64686 71.809075 59.425928 11.719525 144.28177 -407.64686 0 177100 -407.64689 -407.64689 14.979584 4.3718136 13.252405 27.314533 -407.64689 0 177200 -407.64689 -407.64689 -0.23268742 -0.33298544 -0.20865142 -0.1564254 -407.64689 0 177300 -407.64689 -407.64689 -0.021326171 0.041806466 0.20082096 -0.30660594 -407.64689 0 177331 -407.64689 -407.64689 0.011580083 -0.0034349738 0.014324142 0.02385108 -407.64689 0 Loop time of 0.113938 on 1 procs for 256 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.646855242 -407.646894051 -407.646894051 Force two-norm initial, final = 0.13536 3.38865e-05 Force max component initial, final = 0.123832 2.04704e-05 Final line search alpha, max atom move = 1 2.04704e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087372 | 0.087372 | 0.087372 | 0.0 | 76.68 Neigh | 0.0072854 | 0.0072854 | 0.0072854 | 0.0 | 6.39 Comm | 0.0049906 | 0.0049906 | 0.0049906 | 0.0 | 4.38 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.04 Modify | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.17 Other | | 0.01405 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177331 -407.6641 -407.6641 126.83173 254.68299 -5.4182026 131.23039 -407.6641 0 177400 -407.66415 -407.66415 -6.1344868 2.1416193 -5.5421721 -15.002908 -407.66415 0 177500 -407.66415 -407.66415 0.093519801 -0.027763753 -0.0076200579 0.31594321 -407.66415 0 177600 -407.66415 -407.66415 0.32714988 0.37332351 0.2237344 0.38439173 -407.66415 0 177700 -407.66415 -407.66415 0.0014976953 0.0027544683 0.0060213236 -0.0042827058 -407.66415 0 177800 -407.66415 -407.66415 0.00051334835 1.5047493e-05 0.00018691926 0.0013380783 -407.66415 0 177900 -407.66415 -407.66415 2.0652409e-05 1.6860479e-05 1.2831426e-05 3.2265321e-05 -407.66415 0 177907 -407.66415 -407.66415 -3.2205404e-06 -2.2740385e-05 2.6084426e-05 -1.3005662e-05 -407.66415 0 Loop time of 0.237831 on 1 procs for 576 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.664096569 -407.664148047 -407.664148047 Force two-norm initial, final = 0.246582 3.18391e-08 Force max component initial, final = 0.218594 2.23919e-08 Final line search alpha, max atom move = 1 2.23919e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19216 | 0.19216 | 0.19216 | 0.0 | 80.80 Neigh | 0.0045829 | 0.0045829 | 0.0045829 | 0.0 | 1.93 Comm | 0.0099401 | 0.0099401 | 0.0099401 | 0.0 | 4.18 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.04 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.18 Other | | 0.03061 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 177907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177907 -407.69736 -407.69736 86.136567 377.88137 -152.93684 33.465172 -407.69736 0 178000 -407.69744 -407.69744 -0.072098393 -0.31946791 0.029657364 0.073515365 -407.69744 0 178100 -407.69745 -407.69745 -0.068372965 0.14745242 -0.23689649 -0.11567483 -407.69745 0 178200 -407.69745 -407.69745 -0.025199032 -0.03421862 -0.040145092 -0.0012333852 -407.69745 0 178300 -407.69745 -407.69745 1.3623294e-05 -1.4379849e-05 -1.0557762e-05 6.5807495e-05 -407.69745 0 178400 -407.69745 -407.69745 2.1296281e-09 -3.8422938e-09 1.5923095e-08 -5.6919168e-09 -407.69745 0 178437 -407.69745 -407.69745 -2.6759453e-09 1.7307497e-09 -1.1956435e-09 -8.5629421e-09 -407.69745 0 Loop time of 0.227225 on 1 procs for 530 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.697359284 -407.697445225 -407.697445225 Force two-norm initial, final = 0.352114 7.93039e-12 Force max component initial, final = 0.324361 7.35053e-12 Final line search alpha, max atom move = 1 7.35053e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18479 | 0.18479 | 0.18479 | 0.0 | 81.33 Neigh | 0.0022075 | 0.0022075 | 0.0022075 | 0.0 | 0.97 Comm | 0.0094736 | 0.0094736 | 0.0094736 | 0.0 | 4.17 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.05 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.19 Other | | 0.03021 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 178437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178437 -407.74731 -407.74731 -54.516693 382.31519 -395.40296 -150.4623 -407.74731 0 178500 -407.74773 -407.74773 14.223867 8.3569441 21.555935 12.758723 -407.74773 0 178600 -407.74773 -407.74773 -0.087771221 -2.3776745 -0.25760906 2.3719699 -407.74773 0 178700 -407.74773 -407.74773 0.16575554 0.57583863 -0.87676968 0.79819768 -407.74773 0 178800 -407.74773 -407.74773 0.13055415 -0.14096414 0.01709153 0.51553506 -407.74773 0 178900 -407.74773 -407.74773 0.029855268 0.040757848 0.011856238 0.036951717 -407.74773 0 179000 -407.74773 -407.74773 -0.0037196164 -0.0027150825 -0.0051105324 -0.0033332342 -407.74773 0 179100 -407.74773 -407.74773 5.1763004e-05 0.0001846996 0.00010769472 -0.00013710531 -407.74773 0 179200 -407.74773 -407.74773 7.6841384e-08 2.9191167e-08 -1.0032582e-07 3.0165881e-07 -407.74773 0 179300 -407.74773 -407.74773 -1.954926e-09 -4.1852749e-09 6.3645174e-09 -8.0440203e-09 -407.74773 0 179322 -407.74773 -407.74773 -1.2946735e-09 -1.5351837e-09 -6.5072474e-10 -1.6981122e-09 -407.74773 0 Loop time of 0.396017 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.747306596 -407.747729452 -407.747729452 Force two-norm initial, final = 0.495663 3.58313e-12 Force max component initial, final = 0.339416 1.45765e-12 Final line search alpha, max atom move = 1 1.45765e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31751 | 0.31751 | 0.31751 | 0.0 | 80.18 Neigh | 0.007741 | 0.007741 | 0.007741 | 0.0 | 1.95 Comm | 0.016912 | 0.016912 | 0.016912 | 0.0 | 4.27 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.04 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.20 Other | | 0.0529 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 179322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179322 -407.80873 -407.80873 -264.56327 238.3963 -655.50972 -376.5764 -407.80873 0 179400 -407.80978 -407.80978 -1.1167208 -0.64007907 1.0787015 -3.7887848 -407.80978 0 179500 -407.80978 -407.80978 0.92479815 1.0718197 -0.11744315 1.8200179 -407.80978 0 179600 -407.80978 -407.80978 0.33124245 0.31033214 0.50817604 0.17521916 -407.80978 0 179700 -407.80978 -407.80978 -0.1184126 -0.14571324 -0.11751609 -0.092008458 -407.80978 0 179750 -407.80978 -407.80978 0.018628733 0.020289118 0.028852339 0.0067447429 -407.80978 0 Loop time of 0.195919 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.808734177 -407.809784895 -407.809784895 Force two-norm initial, final = 0.693029 3.10402e-05 Force max component initial, final = 0.56266 2.47707e-05 Final line search alpha, max atom move = 1 2.47707e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1491 | 0.1491 | 0.1491 | 0.0 | 76.10 Neigh | 0.013245 | 0.013245 | 0.013245 | 0.0 | 6.76 Comm | 0.0085878 | 0.0085878 | 0.0085878 | 0.0 | 4.38 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.04 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.17 Other | | 0.02458 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179750 -407.87 -407.87 -445.09527 44.26577 -834.07919 -545.4724 -407.87 0 179800 -407.87167 -407.87167 4.9418463 4.0560174 5.5502785 5.219243 -407.87167 0 179900 -407.87171 -407.87171 5.3053613 6.2678954 8.912742 0.73544634 -407.87171 0 180000 -407.87171 -407.87171 -0.30790649 -0.21469798 -0.084549734 -0.62447174 -407.87171 0 180100 -407.87171 -407.87171 0.00092825018 -0.0014549989 0.0058944611 -0.0016547117 -407.87171 0 180200 -407.87171 -407.87171 9.0948608e-08 -1.4553214e-05 6.5894396e-06 8.23662e-06 -407.87171 0 180299 -407.87171 -407.87171 4.2938422e-08 3.4965349e-08 2.7700102e-08 6.6149814e-08 -407.87171 0 Loop time of 0.253275 on 1 procs for 549 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.869999251 -407.87170584 -407.87170584 Force two-norm initial, final = 0.873287 6.9125e-11 Force max component initial, final = 0.715804 5.67574e-11 Final line search alpha, max atom move = 1 5.67574e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19535 | 0.19535 | 0.19535 | 0.0 | 77.13 Neigh | 0.014665 | 0.014665 | 0.014665 | 0.0 | 5.79 Comm | 0.011094 | 0.011094 | 0.011094 | 0.0 | 4.38 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.05 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.19 Other | | 0.03156 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180299 -407.92052 -407.92052 -512.77561 -48.771076 -892.60531 -596.95045 -407.92052 0 180300 -407.92068 -407.92068 93.856567 398.29679 -195.37362 78.646531 -407.92068 0 180400 -407.92239 -407.92239 16.228683 21.177822 -1.0908081 28.599035 -407.92239 0 180500 -407.92239 -407.92239 0.1362614 0.1827179 -0.16732171 0.39338803 -407.92239 0 180600 -407.92239 -407.92239 -0.23931839 -0.11681989 -0.41212012 -0.18901515 -407.92239 0 180700 -407.92239 -407.92239 0.19941408 0.23172445 0.073597784 0.29292001 -407.92239 0 180800 -407.92239 -407.92239 0.060785424 0.075847392 0.075894828 0.030614053 -407.92239 0 180900 -407.92239 -407.92239 0.090563114 0.084086034 0.12962296 0.05798035 -407.92239 0 181000 -407.92239 -407.92239 0.067656536 0.085758694 0.04000263 0.077208283 -407.92239 0 181100 -407.92239 -407.92239 -0.02450896 0.029157067 0.0019068998 -0.10459085 -407.92239 0 181200 -407.92239 -407.92239 -0.00013186305 -0.00015430926 -0.00011692435 -0.00012435553 -407.92239 0 181300 -407.92239 -407.92239 9.5846193e-08 2.5532361e-06 -9.27964e-07 -1.3377336e-06 -407.92239 0 181400 -407.92239 -407.92239 5.7012747e-07 7.9425968e-07 4.269636e-07 4.8915912e-07 -407.92239 0 181500 -407.92239 -407.92239 1.4969256e-08 2.1954565e-08 7.1780779e-09 1.5775125e-08 -407.92239 0 181523 -407.92239 -407.92239 -4.3215285e-09 -3.4939185e-09 -3.4296282e-09 -6.0410387e-09 -407.92239 0 Loop time of 0.510094 on 1 procs for 1224 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.920521791 -407.92239 -407.92239 Force two-norm initial, final = 0.939806 7.0693e-12 Force max component initial, final = 0.765815 5.18162e-12 Final line search alpha, max atom move = 1 5.18162e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40792 | 0.40792 | 0.40792 | 0.0 | 79.97 Neigh | 0.011865 | 0.011865 | 0.011865 | 0.0 | 2.33 Comm | 0.021843 | 0.021843 | 0.021843 | 0.0 | 4.28 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.04 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.19 Other | | 0.06727 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181523 -407.95401 -407.95401 -440.62127 33.860785 -837.39273 -518.33188 -407.95401 0 181600 -407.95542 -407.95542 0.20103992 5.074891 6.2788265 -10.750598 -407.95542 0 181700 -407.95542 -407.95542 0.3024744 0.30574034 0.61790464 -0.016221775 -407.95542 0 181800 -407.95542 -407.95542 -0.12006684 -0.051597182 -0.43827857 0.12967523 -407.95542 0 181900 -407.95542 -407.95542 0.098777985 0.0087762887 0.25740497 0.030152697 -407.95542 0 182000 -407.95542 -407.95542 0.24146329 0.38726412 0.18466764 0.15245812 -407.95542 0 182100 -407.95542 -407.95542 0.078904011 0.03852139 0.1001461 0.098044542 -407.95542 0 182200 -407.95542 -407.95542 0.0017824079 5.9544237e-05 0.0070298158 -0.0017421363 -407.95542 0 182256 -407.95542 -407.95542 -0.00042037743 0.00060790383 0.00078581371 -0.0026548498 -407.95542 0 Loop time of 0.33438 on 1 procs for 733 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.954010432 -407.955421143 -407.955421143 Force two-norm initial, final = 0.859052 2.67019e-06 Force max component initial, final = 0.718218 2.27653e-06 Final line search alpha, max atom move = 1 2.27653e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26965 | 0.26965 | 0.26965 | 0.0 | 80.64 Neigh | 0.0098758 | 0.0098758 | 0.0098758 | 0.0 | 2.95 Comm | 0.013479 | 0.013479 | 0.013479 | 0.0 | 4.03 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.18 Other | | 0.04067 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182256 -407.96587 -407.96587 -254.11993 314.54627 -745.71181 -331.19426 -407.96587 0 182300 -407.96662 -407.96662 6.3005139 12.452506 5.5722647 0.87677072 -407.96662 0 182400 -407.96664 -407.96664 0.62830334 0.60935902 0.56130482 0.71424617 -407.96664 0 182500 -407.96664 -407.96664 -0.18816184 -0.13908163 -0.17310453 -0.25229936 -407.96664 0 182600 -407.96664 -407.96664 -0.028682611 -0.034324634 -0.0069515059 -0.044771695 -407.96664 0 182700 -407.96664 -407.96664 -3.2975378e-06 8.7462369e-05 5.7193621e-06 -0.00010307434 -407.96664 0 182800 -407.96664 -407.96664 1.8044213e-07 2.0922753e-07 2.5606503e-07 7.6033828e-08 -407.96664 0 182900 -407.96664 -407.96664 1.6117453e-09 -4.743118e-10 4.6186307e-09 6.9091685e-10 -407.96664 0 182996 -407.96664 -407.96664 1.5769519e-09 1.8980676e-09 2.2948761e-09 5.3791217e-10 -407.96664 0 Loop time of 0.357748 on 1 procs for 740 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.965874757 -407.966638507 -407.966638507 Force two-norm initial, final = 0.756717 3.00693e-12 Force max component initial, final = 0.639411 1.96838e-12 Final line search alpha, max atom move = 1 1.96838e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28804 | 0.28804 | 0.28804 | 0.0 | 80.52 Neigh | 0.0074887 | 0.0074887 | 0.0074887 | 0.0 | 2.09 Comm | 0.01453 | 0.01453 | 0.01453 | 0.0 | 4.06 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.20 Other | | 0.04686 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182996 -407.95193 -407.95193 61.93827 799.21997 -619.17551 5.7703558 -407.95193 0 183000 -407.95232 -407.95232 -181.0596 -254.29668 -29.291088 -259.59104 -407.95232 0 183100 -407.95252 -407.95252 -1.5927655 -2.247159 -1.5020198 -1.0291177 -407.95252 0 183200 -407.95252 -407.95252 -0.1199951 -0.13433088 -0.077641396 -0.14801301 -407.95252 0 183300 -407.95252 -407.95252 0.0073324446 0.0036162663 0.010015051 0.0083660169 -407.95252 0 183400 -407.95252 -407.95252 -7.1866401e-05 -7.0530207e-05 -7.2705237e-05 -7.2363758e-05 -407.95252 0 183500 -407.95252 -407.95252 -2.2190083e-09 -1.2442073e-09 -2.0456644e-09 -3.3671531e-09 -407.95252 0 183538 -407.95252 -407.95252 -4.3996547e-09 -6.3932353e-09 -6.1459284e-09 -6.5980045e-10 -407.95252 0 Loop time of 0.262458 on 1 procs for 542 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 = -407.951934213 -407.952520672 -407.952520672 Force two-norm initial, final = 0.869479 8.41038e-12 Force max component initial, final = 0.685181 5.4779e-12 Final line search alpha, max atom move = 1 5.4779e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20758 | 0.20758 | 0.20758 | 0.0 | 79.09 Neigh | 0.0099912 | 0.0099912 | 0.0099912 | 0.0 | 3.81 Comm | 0.010849 | 0.010849 | 0.010849 | 0.0 | 4.13 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.04 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.17 Other | | 0.03349 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183538 -407.90861 -407.90861 429.66015 1324.0742 -479.05052 443.95679 -407.90861 0 183600 -407.91057 -407.91057 -18.750371 -1.4557885 -24.594337 -30.200988 -407.91057 0 183700 -407.91059 -407.91059 -3.6265605 -3.2462755 -4.2684863 -3.3649199 -407.91059 0 183800 -407.9106 -407.9106 0.050410726 -0.047242692 -0.044819517 0.24329439 -407.9106 0 183900 -407.9106 -407.9106 0.1609349 0.12397952 0.1706122 0.18821298 -407.9106 0 184000 -407.9106 -407.9106 -0.0058955323 -0.01425582 0.030976348 -0.034407125 -407.9106 0 184100 -407.9106 -407.9106 -8.6999968e-05 0.00013291951 0.00059306448 -0.0009869839 -407.9106 0 184200 -407.9106 -407.9106 -0.00014165275 -0.00011233145 -0.00011939045 -0.00019323634 -407.9106 0 184236 -407.9106 -407.9106 -1.0023395e-07 1.221453e-07 4.181912e-07 -8.4103834e-07 -407.9106 0 Loop time of 0.319089 on 1 procs for 698 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.908613276 -407.910599113 -407.910599113 Force two-norm initial, final = 1.27667 2.26455e-09 Force max component initial, final = 1.13517 7.21215e-10 Final line search alpha, max atom move = 1 7.21215e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2541 | 0.2541 | 0.2541 | 0.0 | 79.63 Neigh | 0.011548 | 0.011548 | 0.011548 | 0.0 | 3.62 Comm | 0.013428 | 0.013428 | 0.013428 | 0.0 | 4.21 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.04 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.20 Other | | 0.03927 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184236 -407.83858 -407.83858 621.16343 1484.2228 -375.4864 754.75389 -407.83858 0 184300 -407.84225 -407.84225 -12.228798 6.5745597 -29.083876 -14.177078 -407.84225 0 184400 -407.84228 -407.84228 -0.18886519 1.3267931 -1.0305599 -0.86282875 -407.84228 0 184500 -407.84228 -407.84228 -0.39631289 -0.066556888 0.086439339 -1.2088211 -407.84228 0 184600 -407.84228 -407.84228 -0.056025941 -0.26995143 -0.0047164353 0.10659004 -407.84228 0 184700 -407.84228 -407.84228 -5.1496232e-05 5.4804269e-05 3.6913109e-05 -0.00024620608 -407.84228 0 184800 -407.84228 -407.84228 -8.1821984e-06 -1.0615712e-05 -4.7254597e-06 -9.205423e-06 -407.84228 0 184900 -407.84228 -407.84228 7.2620259e-08 -1.0163455e-07 1.5346075e-07 1.6603458e-07 -407.84228 0 184956 -407.84228 -407.84228 1.2704352e-09 4.6836365e-09 -2.521657e-10 -6.2016516e-10 -407.84228 0 Loop time of 0.373565 on 1 procs for 720 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.838583122 -407.842280536 -407.842280536 Force two-norm initial, final = 1.48319 5.61999e-12 Force max component initial, final = 1.27279 4.0145e-12 Final line search alpha, max atom move = 1 4.0145e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29092 | 0.29092 | 0.29092 | 0.0 | 77.88 Neigh | 0.018917 | 0.018917 | 0.018917 | 0.0 | 5.06 Comm | 0.015773 | 0.015773 | 0.015773 | 0.0 | 4.22 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.20 Other | | 0.04705 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184956 -407.75336 -407.75336 544.13711 1140.6568 -314.46791 806.22243 -407.75336 0 185000 -407.75727 -407.75727 -17.346454 -57.115098 -18.778236 23.853971 -407.75727 0 185100 -407.75736 -407.75736 18.965188 11.14326 37.2271 8.5252058 -407.75736 0 185200 -407.75737 -407.75737 1.2709838 0.66193866 0.71232809 2.4386848 -407.75737 0 185300 -407.75737 -407.75737 0.12041037 0.25055809 -0.22094672 0.33161975 -407.75737 0 185400 -407.75737 -407.75737 -0.0030325556 0.016620381 0.0067346807 -0.032452728 -407.75737 0 185500 -407.75737 -407.75737 -0.00031978348 -0.0021226789 -0.00019228723 0.0013556157 -407.75737 0 185600 -407.75737 -407.75737 -0.00032774526 -0.0014616065 -0.0014062515 0.0018846222 -407.75737 0 185700 -407.75737 -407.75737 -2.0572051e-07 1.0388138e-06 -1.7894555e-06 1.3348017e-07 -407.75737 0 185800 -407.75737 -407.75737 2.9936862e-07 5.4855308e-07 1.6240258e-07 1.8715021e-07 -407.75737 0 185866 -407.75737 -407.75737 4.3267413e-10 1.229822e-09 -3.8386256e-10 4.5206292e-10 -407.75737 0 Loop time of 0.439097 on 1 procs for 910 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.753363774 -407.757370535 -407.757370535 Force two-norm initial, final = 1.25429 2.09281e-12 Force max component initial, final = 0.978542 1.05471e-12 Final line search alpha, max atom move = 1 1.05471e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34447 | 0.34447 | 0.34447 | 0.0 | 78.45 Neigh | 0.021179 | 0.021179 | 0.021179 | 0.0 | 4.82 Comm | 0.018389 | 0.018389 | 0.018389 | 0.0 | 4.19 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.04 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.18 Other | | 0.05409 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185866 -407.66036 -407.66036 164.26408 175.69325 -259.72427 576.82326 -407.66036 0 185900 -407.66251 -407.66251 -38.260472 -1.2648846 -7.7472946 -105.76924 -407.66251 0 186000 -407.66261 -407.66261 10.812215 49.31375 -10.566744 -6.3103606 -407.66261 0 186100 -407.66262 -407.66262 -0.32650324 -0.4264743 -0.58363388 0.030598461 -407.66262 0 186200 -407.66262 -407.66262 0.40842185 0.16622774 0.45090074 0.60813708 -407.66262 0 186300 -407.66262 -407.66262 0.016401548 0.11181978 -0.037360783 -0.025254352 -407.66262 0 186400 -407.66262 -407.66262 0.00011110076 -0.00070848427 0.00012282036 0.00091896618 -407.66262 0 186500 -407.66262 -407.66262 9.6737065e-06 -2.2152775e-06 1.8334949e-05 1.2901448e-05 -407.66262 0 186600 -407.66262 -407.66262 -7.9669043e-08 -2.808868e-08 -5.266532e-08 -1.5825313e-07 -407.66262 0 186700 -407.66262 -407.66262 -1.8602865e-08 -2.257956e-08 7.4677515e-10 -3.397581e-08 -407.66262 0 186702 -407.66262 -407.66262 9.2175298e-09 6.5034728e-09 8.0045254e-09 1.3144591e-08 -407.66262 0 Loop time of 0.414954 on 1 procs for 836 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.660358382 -407.662618861 -407.662618861 Force two-norm initial, final = 0.597233 1.46667e-11 Force max component initial, final = 0.49503 1.12799e-11 Final line search alpha, max atom move = 1 1.12799e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32532 | 0.32532 | 0.32532 | 0.0 | 78.40 Neigh | 0.020307 | 0.020307 | 0.020307 | 0.0 | 4.89 Comm | 0.017507 | 0.017507 | 0.017507 | 0.0 | 4.22 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.04 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.18 Other | | 0.0509 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186702 -407.5504 -407.5504 -369.92051 -1081.4361 -248.443 220.11758 -407.5504 0 186800 -407.55122 -407.55122 0.98133872 1.7166525 0.79640444 0.4309592 -407.55122 0 186900 -407.55122 -407.55122 2.3195854 1.8135287 2.6750631 2.4701644 -407.55122 0 187000 -407.55122 -407.55122 -0.09189122 -0.21455118 -0.059488998 -0.0016334809 -407.55122 0 187100 -407.55122 -407.55122 -0.0014464657 0.027520361 -0.017238053 -0.014621705 -407.55122 0 187102 -407.55122 -407.55122 -0.0026454548 -0.0027439803 -0.0027386926 -0.0024536915 -407.55122 0 Loop time of 0.214807 on 1 procs for 400 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.550403823 -407.551221211 -407.551221211 Force two-norm initial, final = 0.976145 4.74574e-06 Force max component initial, final = 0.9282 2.35598e-06 Final line search alpha, max atom move = 1 2.35598e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16442 | 0.16442 | 0.16442 | 0.0 | 76.54 Neigh | 0.013819 | 0.013819 | 0.013819 | 0.0 | 6.43 Comm | 0.0092292 | 0.0092292 | 0.0092292 | 0.0 | 4.30 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.19 Other | | 0.02684 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187102 -407.42253 -407.42253 -686.48221 -1814.8634 -293.69141 49.108199 -407.42253 0 187200 -407.42333 -407.42333 -0.34544911 -1.8746494 0.63997382 0.19832829 -407.42333 0 187300 -407.42333 -407.42333 -0.054143887 -0.057802927 -0.04702004 -0.057608694 -407.42333 0 187400 -407.42333 -407.42333 -0.018956423 -0.0153702 -0.050045744 0.0085466748 -407.42333 0 187500 -407.42333 -407.42333 -0.0036031456 -0.0038463193 -0.0032186269 -0.0037444905 -407.42333 0 187565 -407.42333 -407.42333 0.0004020375 6.2899812e-05 0.00086101288 0.0002821998 -407.42333 0 Loop time of 0.222025 on 1 procs for 463 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 = -407.422532245 -407.423334345 -407.423334345 Force two-norm initial, final = 1.57855 1.19499e-06 Force max component initial, final = 1.5573 7.38291e-07 Final line search alpha, max atom move = 1 7.38291e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17837 | 0.17837 | 0.17837 | 0.0 | 80.34 Neigh | 0.0053253 | 0.0053253 | 0.0053253 | 0.0 | 2.40 Comm | 0.0091343 | 0.0091343 | 0.0091343 | 0.0 | 4.11 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.20 Other | | 0.02869 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 187565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187565 -407.29178 -407.29178 -605.3457 -1714.2001 -293.28754 191.45053 -407.29178 0 187600 -407.29281 -407.29281 26.237424 23.084526 30.507776 25.11997 -407.29281 0 187700 -407.29282 -407.29282 -1.8049048 -4.124116 0.92791748 -2.2185159 -407.29282 0 187800 -407.29282 -407.29282 -1.2882691 -1.6424632 -1.2247013 -0.9976428 -407.29282 0 187900 -407.29282 -407.29282 -0.12409183 -0.11338959 -0.012323267 -0.24656263 -407.29282 0 188000 -407.29282 -407.29282 -0.0035254807 0.016153043 -0.015816444 -0.010913042 -407.29282 0 188100 -407.29282 -407.29282 -0.00023395603 -0.00045507713 0.0023965648 -0.0026433558 -407.29282 0 188200 -407.29282 -407.29282 -7.111738e-07 4.8648482e-05 -3.9112712e-06 -4.6870732e-05 -407.29282 0 188300 -407.29282 -407.29282 3.5439709e-06 4.7774681e-06 1.9106807e-06 3.943764e-06 -407.29282 0 188314 -407.29282 -407.29282 -3.4660187e-08 -1.0366717e-05 3.9488532e-06 6.3138831e-06 -407.29282 0 Loop time of 0.343709 on 1 procs for 749 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.291780082 -407.29282349 -407.29282349 Force two-norm initial, final = 1.50289 1.0975e-08 Force max component initial, final = 1.47022 8.896e-09 Final line search alpha, max atom move = 1 8.896e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2747 | 0.2747 | 0.2747 | 0.0 | 79.92 Neigh | 0.01112 | 0.01112 | 0.01112 | 0.0 | 3.24 Comm | 0.014265 | 0.014265 | 0.014265 | 0.0 | 4.15 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.04 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.18 Other | | 0.04289 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188314 -407.16976 -407.16976 -327.29257 -1230.9778 -224.43363 473.53369 -407.16976 0 188400 -407.17133 -407.17133 -5.6955057 10.904459 -23.206719 -4.7842573 -407.17133 0 188500 -407.17134 -407.17134 0.025582686 0.10246942 0.30885504 -0.3345764 -407.17134 0 188600 -407.17134 -407.17134 -0.053614497 0.084022616 -0.041331165 -0.20353494 -407.17134 0 188700 -407.17134 -407.17134 -0.0012849144 -0.0024619497 0.0029514304 -0.0043442238 -407.17134 0 188800 -407.17134 -407.17134 -4.5075483e-06 -4.1784133e-06 -4.7586065e-06 -4.5856252e-06 -407.17134 0 188872 -407.17134 -407.17134 2.4006892e-09 4.1358827e-09 2.585469e-09 4.8071582e-10 -407.17134 0 Loop time of 0.275187 on 1 procs for 558 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.169761553 -407.171342451 -407.171342451 Force two-norm initial, final = 1.15615 5.66813e-12 Force max component initial, final = 1.05536 3.54759e-12 Final line search alpha, max atom move = 1 3.54759e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21509 | 0.21509 | 0.21509 | 0.0 | 78.16 Neigh | 0.013843 | 0.013843 | 0.013843 | 0.0 | 5.03 Comm | 0.011519 | 0.011519 | 0.011519 | 0.0 | 4.19 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.18 Other | | 0.03415 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 51 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 : 188872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188872 -407.06253 -407.06253 -105.26908 -815.4488 -155.74464 655.38619 -407.06253 0 188900 -407.06446 -407.06446 -55.557208 35.2238 -47.636101 -154.25932 -407.06446 0 189000 -407.06463 -407.06463 -0.58590699 -0.24347298 0.86350388 -2.3777519 -407.06463 0 189100 -407.06464 -407.06464 -5.7043973 -6.5005049 -4.855329 -5.757358 -407.06464 0 189200 -407.06464 -407.06464 0.010980212 0.033931689 -0.023028177 0.022037124 -407.06464 0 189300 -407.06464 -407.06464 -1.6779042e-05 -0.00084648118 0.001413056 -0.00061691193 -407.06464 0 189376 -407.06464 -407.06464 -2.4010413e-05 1.4645209e-06 8.4941377e-06 -8.1989898e-05 -407.06464 0 Loop time of 0.24978 on 1 procs for 504 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.062525757 -407.064635685 -407.064635685 Force two-norm initial, final = 0.92487 7.26081e-08 Force max component initial, final = 0.698991 7.02563e-08 Final line search alpha, max atom move = 1 7.02563e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19357 | 0.19357 | 0.19357 | 0.0 | 77.50 Neigh | 0.015415 | 0.015415 | 0.015415 | 0.0 | 6.17 Comm | 0.010386 | 0.010386 | 0.010386 | 0.0 | 4.16 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.04 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.18 Other | | 0.02987 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 51 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 : 189376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189376 -406.97299 -406.97299 25.835584 -548.96814 -102.049 728.52389 -406.97299 0 189400 -406.97512 -406.97512 63.013051 140.32775 97.504858 -48.793454 -406.97512 0 189500 -406.97531 -406.97531 3.0070131 7.9242195 -5.069894 6.1667138 -406.97531 0 189600 -406.97532 -406.97532 1.2428479 1.3594665 1.9453702 0.42370693 -406.97532 0 189700 -406.97532 -406.97532 -0.23133188 -0.074517328 -0.28793613 -0.3315422 -406.97532 0 189779 -406.97532 -406.97532 -0.00020312699 -0.0061597243 0.0071372883 -0.001586945 -406.97532 0 Loop time of 0.192063 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.972989255 -406.975319695 -406.975319695 Force two-norm initial, final = 0.810561 1.22419e-05 Force max component initial, final = 0.624481 6.11821e-06 Final line search alpha, max atom move = 1 6.11821e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14693 | 0.14693 | 0.14693 | 0.0 | 76.50 Neigh | 0.014172 | 0.014172 | 0.014172 | 0.0 | 7.38 Comm | 0.008198 | 0.008198 | 0.008198 | 0.0 | 4.27 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.04 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.17 Other | | 0.02236 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189779 -406.90214 -406.90214 106.08654 -340.86734 -56.219204 715.34616 -406.90214 0 189800 -406.90406 -406.90406 139.58123 74.991537 321.86874 21.88341 -406.90406 0 189900 -406.90431 -406.90431 -0.16100738 -5.9383297 -0.44389444 5.899202 -406.90431 0 190000 -406.90432 -406.90432 0.21463155 0.89851831 -0.0044681961 -0.25015545 -406.90432 0 190100 -406.90432 -406.90432 0.010213043 0.00271932 0.016927993 0.010991816 -406.90432 0 190200 -406.90432 -406.90432 0.0087084174 0.0040594147 0.016911085 0.0051547525 -406.90432 0 190300 -406.90432 -406.90432 1.9803234e-06 -2.0749077e-05 2.7259519e-05 -5.6947206e-07 -406.90432 0 190400 -406.90432 -406.90432 1.3458321e-08 4.6037624e-08 -6.4740232e-09 8.1136111e-10 -406.90432 0 190500 -406.90432 -406.90432 6.6060037e-08 3.6267479e-08 4.7147813e-08 1.1476482e-07 -406.90432 0 190543 -406.90432 -406.90432 -2.5473466e-09 -4.9863801e-09 5.4012239e-10 -3.1957821e-09 -406.90432 0 Loop time of 0.347387 on 1 procs for 764 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.902140603 -406.904317974 -406.904317974 Force two-norm initial, final = 0.707008 8.6446e-12 Force max component initial, final = 0.613245 4.27611e-12 Final line search alpha, max atom move = 1 4.27611e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27751 | 0.27751 | 0.27751 | 0.0 | 79.88 Neigh | 0.013578 | 0.013578 | 0.013578 | 0.0 | 3.91 Comm | 0.014003 | 0.014003 | 0.014003 | 0.0 | 4.03 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.04 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.17 Other | | 0.0416 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190543 -406.85051 -406.85051 130.56209 -197.68496 -26.092176 615.46341 -406.85051 0 190600 -406.85205 -406.85205 23.632304 31.042032 32.933035 6.9218451 -406.85205 0 190700 -406.85212 -406.85212 -3.3549412 -2.4030247 -2.4379603 -5.2238384 -406.85212 0 190800 -406.85212 -406.85212 1.379837 0.13830135 0.73051642 3.2706932 -406.85212 0 190900 -406.85212 -406.85212 -0.13789724 -3.5778583 1.9122145 1.2519521 -406.85212 0 191000 -406.85212 -406.85212 0.27576914 0.67495055 0.21706077 -0.064703914 -406.85212 0 191100 -406.85212 -406.85212 0.093807257 -0.093239965 -0.010411991 0.38507373 -406.85212 0 191200 -406.85212 -406.85212 -0.17703545 0.020394828 -0.21022121 -0.34127995 -406.85212 0 191300 -406.85212 -406.85212 0.0055480349 -0.010538602 0.029351784 -0.0021690777 -406.85212 0 191400 -406.85212 -406.85212 0.0033203655 0.0028248271 0.0043568341 0.0027794354 -406.85212 0 191416 -406.85212 -406.85212 0.0014035567 0.00090327793 0.0022134225 0.0010939696 -406.85212 0 Loop time of 0.417439 on 1 procs for 873 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.850510075 -406.852124483 -406.852124483 Force two-norm initial, final = 0.578416 2.27784e-06 Force max component initial, final = 0.527699 1.89804e-06 Final line search alpha, max atom move = 1 1.89804e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32835 | 0.32835 | 0.32835 | 0.0 | 78.66 Neigh | 0.021169 | 0.021169 | 0.021169 | 0.0 | 5.07 Comm | 0.017027 | 0.017027 | 0.017027 | 0.0 | 4.08 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.17 Other | | 0.05003 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 191416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191416 -406.81698 -406.81698 114.44687 -101.87379 -7.8036812 453.01809 -406.81698 0 191500 -406.81784 -406.81784 -2.1910176 -7.9276114 -5.0099905 6.364549 -406.81784 0 191600 -406.81786 -406.81786 3.0188133 4.4368014 8.7147639 -4.0951254 -406.81786 0 191700 -406.81786 -406.81786 -0.041874689 0.031511697 -0.048650879 -0.10848489 -406.81786 0 191800 -406.81786 -406.81786 0.00030721652 -0.0030950275 0.0090412351 -0.005024558 -406.81786 0 191900 -406.81786 -406.81786 8.1059801e-05 -0.002883971 0.0022007108 0.00092643957 -406.81786 0 192000 -406.81786 -406.81786 9.8829855e-06 -8.0917193e-06 6.8404297e-07 3.7056633e-05 -406.81786 0 192056 -406.81786 -406.81786 3.0152391e-08 3.4144193e-07 -1.7761599e-06 1.5251751e-06 -406.81786 0 Loop time of 0.305843 on 1 procs for 640 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.816980072 -406.817860736 -406.817860736 Force two-norm initial, final = 0.416388 2.58198e-09 Force max component initial, final = 0.38848 1.52329e-09 Final line search alpha, max atom move = 1 1.52329e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23938 | 0.23938 | 0.23938 | 0.0 | 78.27 Neigh | 0.016421 | 0.016421 | 0.016421 | 0.0 | 5.37 Comm | 0.012607 | 0.012607 | 0.012607 | 0.0 | 4.12 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.18 Other | | 0.03679 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192056 -406.79925 -406.79925 77.077795 -36.994616 2.4912148 265.73679 -406.79925 0 192100 -406.79957 -406.79957 0.80418885 4.3211591 4.6380249 -6.5466175 -406.79957 0 192200 -406.79959 -406.79959 -0.17453042 0.9497381 -1.0520491 -0.42128031 -406.79959 0 192300 -406.79959 -406.79959 -1.5117187 -0.7012626 -1.8723068 -1.9615867 -406.79959 0 192400 -406.79959 -406.79959 0.1098273 0.15249286 0.0097640255 0.167225 -406.79959 0 192500 -406.79959 -406.79959 0.002971614 -0.018231943 0.01789213 0.0092546555 -406.79959 0 192600 -406.79959 -406.79959 -0.0075905975 -0.010390408 -0.029010429 0.016629044 -406.79959 0 192700 -406.79959 -406.79959 -0.015745371 0.0008484521 -0.020090352 -0.027994215 -406.79959 0 192800 -406.79959 -406.79959 -5.4609451e-06 -1.7781364e-05 6.163565e-05 -6.0237121e-05 -406.79959 0 192900 -406.79959 -406.79959 1.5442044e-08 3.504957e-06 -3.3711121e-06 -8.7518797e-08 -406.79959 0 193000 -406.79959 -406.79959 1.1128354e-08 1.8624954e-08 2.4830726e-08 -1.0070617e-08 -406.79959 0 Loop time of 0.428135 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.799253054 -406.79958777 -406.79958777 Force two-norm initial, final = 0.24206 2.90714e-11 Force max component initial, final = 0.227908 2.12975e-11 Final line search alpha, max atom move = 1 2.12975e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34548 | 0.34548 | 0.34548 | 0.0 | 80.70 Neigh | 0.0112 | 0.0112 | 0.0112 | 0.0 | 2.62 Comm | 0.017351 | 0.017351 | 0.017351 | 0.0 | 4.05 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.05 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.19 Other | | 0.0531 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193000 -406.79597 -406.79597 17.861257 -3.8690585 1.8871498 55.565681 -406.79597 0 193100 -406.79605 -406.79605 1.6434898 0.96642779 0.97595202 2.9880896 -406.79605 0 193200 -406.79605 -406.79605 0.17416227 0.086319093 0.24991292 0.1862548 -406.79605 0 193300 -406.79605 -406.79605 -0.097351176 -0.080418017 -0.13928898 -0.072346536 -406.79605 0 193400 -406.79605 -406.79605 0.0020422776 0.0067249039 0.0043950117 -0.0049930827 -406.79605 0 193500 -406.79605 -406.79605 1.7633141e-06 1.0455206e-05 3.9506811e-06 -9.1159451e-06 -406.79605 0 193600 -406.79605 -406.79605 -1.9320665e-06 -2.0632803e-06 -1.9008062e-06 -1.8321131e-06 -406.79605 0 193700 -406.79605 -406.79605 1.0116476e-08 1.4409454e-08 -4.5361753e-09 2.047615e-08 -406.79605 0 193791 -406.79605 -406.79605 8.4877554e-09 5.4591952e-09 1.0901855e-08 9.1022162e-09 -406.79605 0 Loop time of 0.369742 on 1 procs for 791 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.795973505 -406.796050394 -406.796050394 Force two-norm initial, final = 0.0597617 1.31329e-11 Force max component initial, final = 0.0476594 9.35081e-12 Final line search alpha, max atom move = 1 9.35081e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30131 | 0.30131 | 0.30131 | 0.0 | 81.49 Neigh | 0.0064335 | 0.0064335 | 0.0064335 | 0.0 | 1.74 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 4.03 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.04 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.17 Other | | 0.04633 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 193791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193791 -406.80683 -406.80683 -48.913617 17.623101 -2.7746965 -161.58926 -406.80683 0 193800 -406.80695 -406.80695 27.918475 13.935226 44.473155 25.347044 -406.80695 0 193900 -406.80699 -406.80699 0.45847536 -0.17469337 0.45042971 1.0996897 -406.80699 0 194000 -406.80699 -406.80699 1.1158513 0.67403159 0.68597559 1.9875467 -406.80699 0 194100 -406.80699 -406.80699 0.79934089 1.0614139 0.014877122 1.3217316 -406.80699 0 194200 -406.80699 -406.80699 -0.37152394 -0.25616405 -0.42125188 -0.43715588 -406.80699 0 194300 -406.80699 -406.80699 0.00083171106 0.022345073 0.0048603915 -0.024710331 -406.80699 0 194360 -406.80699 -406.80699 -0.0050389507 -0.0059919437 -0.016576692 0.007451784 -406.80699 0 Loop time of 0.274294 on 1 procs for 569 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.80682606 -406.806991993 -406.806991993 Force two-norm initial, final = 0.14879 1.6652e-05 Force max component initial, final = 0.1386 1.42176e-05 Final line search alpha, max atom move = 1 1.42176e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21797 | 0.21797 | 0.21797 | 0.0 | 79.46 Neigh | 0.011202 | 0.011202 | 0.011202 | 0.0 | 4.08 Comm | 0.011194 | 0.011194 | 0.011194 | 0.0 | 4.08 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.17 Other | | 0.03335 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194360 -406.83263 -406.83263 -93.125958 67.528038 3.8797809 -350.78569 -406.83263 0 194400 -406.83316 -406.83316 -14.151093 -27.51926 -18.235517 3.3014981 -406.83316 0 194500 -406.83319 -406.83319 -0.21494334 -0.61767791 -0.20792607 0.18077395 -406.83319 0 194600 -406.83319 -406.83319 0.064064395 0.84549621 -0.29078857 -0.36251445 -406.83319 0 194700 -406.83319 -406.83319 0.0038877485 0.017631622 0.032300971 -0.038269347 -406.83319 0 194800 -406.83319 -406.83319 -0.0033758092 0.0020477802 -0.016584173 0.0044089656 -406.83319 0 194848 -406.83319 -406.83319 -0.0025844684 -0.00014942007 0.0092209991 -0.016824984 -406.83319 0 Loop time of 0.22683 on 1 procs for 488 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.832629826 -406.833191949 -406.833191949 Force two-norm initial, final = 0.320684 2.13423e-05 Force max component initial, final = 0.300863 1.44309e-05 Final line search alpha, max atom move = 1 1.44309e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17736 | 0.17736 | 0.17736 | 0.0 | 78.19 Neigh | 0.013069 | 0.013069 | 0.013069 | 0.0 | 5.76 Comm | 0.0093398 | 0.0093398 | 0.0093398 | 0.0 | 4.12 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.17 Other | | 0.0266 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194848 -406.87516 -406.87516 -115.79239 147.44683 20.421082 -515.2451 -406.87516 0 194900 -406.87632 -406.87632 12.538512 34.836772 -10.612965 13.391729 -406.87632 0 195000 -406.87636 -406.87636 -2.5346605 2.4236418 -9.0087747 -1.0188485 -406.87636 0 195100 -406.87636 -406.87636 1.4159533 -0.02548109 3.0330343 1.2403066 -406.87636 0 195200 -406.87636 -406.87636 0.00055152093 1.3097035e-05 0.005321749 -0.0036802832 -406.87636 0 195300 -406.87636 -406.87636 -2.7213113e-06 -0.00026676773 0.00062722835 -0.00036862455 -406.87636 0 195400 -406.87636 -406.87636 -1.3181606e-07 -5.1892302e-08 -2.3822064e-07 -1.0533524e-07 -406.87636 0 195431 -406.87636 -406.87636 1.5576708e-08 2.1076653e-08 1.0037296e-08 1.5616174e-08 -406.87636 0 Loop time of 0.289682 on 1 procs for 583 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.875159324 -406.876362921 -406.876362921 Force two-norm initial, final = 0.479856 3.03762e-11 Force max component initial, final = 0.441871 1.80712e-11 Final line search alpha, max atom move = 1 1.80712e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2307 | 0.2307 | 0.2307 | 0.0 | 79.64 Neigh | 0.01126 | 0.01126 | 0.01126 | 0.0 | 3.89 Comm | 0.011643 | 0.011643 | 0.011643 | 0.0 | 4.02 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.04 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.17 Other | | 0.03548 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195431 -406.93627 -406.93627 -112.22164 260.70521 44.177233 -641.54736 -406.93627 0 195500 -406.93808 -406.93808 -7.8017201 -9.1009586 -9.6199698 -4.684232 -406.93808 0 195600 -406.93813 -406.93813 -0.2191679 -0.085952049 0.07638336 -0.64793502 -406.93813 0 195700 -406.93814 -406.93814 -1.1853388 -0.78835751 -0.85017246 -1.9174864 -406.93814 0 195800 -406.93814 -406.93814 -0.0070060404 0.072752354 -0.069405135 -0.02436534 -406.93814 0 195900 -406.93814 -406.93814 -0.00022259183 -0.0011781807 -0.00068725025 0.0011976554 -406.93814 0 195944 -406.93814 -406.93814 1.1037342e-06 -7.9878457e-06 -2.9140592e-06 1.4213107e-05 -406.93814 0 Loop time of 0.26099 on 1 procs for 513 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.936272882 -406.938135478 -406.938135478 Force two-norm initial, final = 0.618591 3.29474e-08 Force max component initial, final = 0.550107 1.21886e-08 Final line search alpha, max atom move = 1 1.21886e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19985 | 0.19985 | 0.19985 | 0.0 | 76.57 Neigh | 0.018292 | 0.018292 | 0.018292 | 0.0 | 7.01 Comm | 0.010877 | 0.010877 | 0.010877 | 0.0 | 4.17 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.16 Other | | 0.03146 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195944 -407.01642 -407.01642 -55.943582 439.12859 82.461016 -689.42035 -407.01642 0 196000 -407.01856 -407.01856 -0.69365469 -35.118073 -30.494601 63.53171 -407.01856 0 196100 -407.01862 -407.01862 1.9082268 0.93521685 3.323238 1.4662256 -407.01862 0 196200 -407.01862 -407.01862 0.56803767 0.19376434 1.2421871 0.26816158 -407.01862 0 196300 -407.01862 -407.01862 0.22229022 -0.29753855 0.30780889 0.6566003 -407.01862 0 196400 -407.01862 -407.01862 0.00081461993 -0.0095480076 0.0056927297 0.0062991377 -407.01862 0 196429 -407.01862 -407.01862 -3.250365e-05 0.00054208748 -0.00031371796 -0.00032588047 -407.01862 0 Loop time of 0.23483 on 1 procs for 485 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.016419701 -407.018620125 -407.018620125 Force two-norm initial, final = 0.727494 6.55193e-07 Force max component initial, final = 0.591061 4.64578e-07 Final line search alpha, max atom move = 1 4.64578e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18581 | 0.18581 | 0.18581 | 0.0 | 79.12 Neigh | 0.010818 | 0.010818 | 0.010818 | 0.0 | 4.61 Comm | 0.0094907 | 0.0094907 | 0.0094907 | 0.0 | 4.04 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.16 Other | | 0.02825 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196429 -407.1148 -407.1148 47.409375 674.90869 133.44765 -666.12822 -407.1148 0 196500 -407.11694 -407.11694 6.6561977 11.831315 3.3704941 4.7667839 -407.11694 0 196600 -407.11699 -407.11699 3.4481802 6.5111704 1.8467008 1.9866693 -407.11699 0 196700 -407.11699 -407.11699 -1.0413954 -0.75639464 -1.0493389 -1.3184525 -407.11699 0 196800 -407.11699 -407.11699 1.5815414 2.2280248 0.55175265 1.9648467 -407.11699 0 196900 -407.11699 -407.11699 -0.0078905773 0.045705551 -0.090079035 0.020701751 -407.11699 0 197000 -407.11699 -407.11699 0.022803764 0.19398016 -0.086008783 -0.039560084 -407.11699 0 197100 -407.11699 -407.11699 -0.0033878309 -0.012143552 0.030489673 -0.028509614 -407.11699 0 197200 -407.11699 -407.11699 -0.001193719 -0.0033485996 -0.0051196941 0.0048871367 -407.11699 0 197300 -407.11699 -407.11699 -0.00016097694 -0.00039584884 -0.00035948376 0.00027240179 -407.11699 0 197400 -407.11699 -407.11699 -4.325931e-06 -3.1744393e-06 -3.623159e-07 -9.4410379e-06 -407.11699 0 197500 -407.11699 -407.11699 2.663523e-07 3.3302278e-07 2.7957204e-07 1.8646207e-07 -407.11699 0 197565 -407.11699 -407.11699 1.8883299e-09 -2.1790292e-09 4.1206239e-09 3.7233951e-09 -407.11699 0 Loop time of 0.537765 on 1 procs for 1136 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.114804287 -407.116990519 -407.116990519 Force two-norm initial, final = 0.839765 7.20129e-12 Force max component initial, final = 0.578545 3.53233e-12 Final line search alpha, max atom move = 1 3.53233e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4289 | 0.4289 | 0.4289 | 0.0 | 79.76 Neigh | 0.020293 | 0.020293 | 0.020293 | 0.0 | 3.77 Comm | 0.022071 | 0.022071 | 0.022071 | 0.0 | 4.10 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.04 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.18 Other | | 0.06531 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197565 -407.23022 -407.23022 205.13749 1006.2571 190.65102 -581.49561 -407.23022 0 197600 -407.23199 -407.23199 -22.667194 -29.374034 -7.9080735 -30.719473 -407.23199 0 197700 -407.2321 -407.2321 3.5704693 1.2434524 7.0676834 2.400272 -407.2321 0 197800 -407.23211 -407.23211 -0.47036604 -0.25392769 -0.15457868 -1.0025918 -407.23211 0 197900 -407.23211 -407.23211 0.11206801 0.79517183 0.18532567 -0.64429346 -407.23211 0 198000 -407.23211 -407.23211 -0.055850505 -0.071888765 -0.044266596 -0.051396155 -407.23211 0 198100 -407.23211 -407.23211 0.0004601353 0.00040857037 0.00097124122 5.9430328e-07 -407.23211 0 198180 -407.23211 -407.23211 0.00013652392 -2.4421036e-05 0.00017397072 0.00026002208 -407.23211 0 Loop time of 0.29794 on 1 procs for 615 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.230217185 -407.232108062 -407.232108062 Force two-norm initial, final = 1.02153 2.71294e-07 Force max component initial, final = 0.862531 2.2298e-07 Final line search alpha, max atom move = 1 2.2298e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23385 | 0.23385 | 0.23385 | 0.0 | 78.49 Neigh | 0.013532 | 0.013532 | 0.013532 | 0.0 | 4.54 Comm | 0.012514 | 0.012514 | 0.012514 | 0.0 | 4.20 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.19 Other | | 0.03736 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198180 -407.35845 -407.35845 455.97043 1488.4031 264.88877 -385.38054 -407.35845 0 198200 -407.35968 -407.35968 -54.941547 -106.7812 -10.385186 -47.658255 -407.35968 0 198300 -407.35981 -407.35981 -5.5449888 -20.197198 2.8779619 0.68426948 -407.35981 0 198400 -407.35982 -407.35982 -0.1730321 -0.38133031 -0.45112355 0.31335756 -407.35982 0 198439 -407.35982 -407.35982 0.055383725 0.065208906 0.046257188 0.054685081 -407.35982 0 Loop time of 0.130494 on 1 procs for 259 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.358449984 -407.359816762 -407.359816762 Force two-norm initial, final = 1.34199 0.000142046 Force max component initial, final = 1.27589 5.58671e-05 Final line search alpha, max atom move = 1 5.58671e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096557 | 0.096557 | 0.096557 | 0.0 | 73.99 Neigh | 0.012992 | 0.012992 | 0.012992 | 0.0 | 9.96 Comm | 0.0057015 | 0.0057015 | 0.0057015 | 0.0 | 4.37 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.04 Modify | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.15 Other | | 0.01499 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198439 -407.49091 -407.49091 651.20279 1841.4451 305.76946 -193.60619 -407.49091 0 198500 -407.4919 -407.4919 -16.630318 -31.316336 -1.9072102 -16.667407 -407.4919 0 198600 -407.49191 -407.49191 -0.0038409849 -0.017362391 -0.13654313 0.14238257 -407.49191 0 198700 -407.49191 -407.49191 -0.014442433 -0.036923489 0.012369996 -0.018773807 -407.49191 0 198800 -407.49191 -407.49191 0.0013044658 0.0016518388 0.0009607679 0.0013007907 -407.49191 0 198900 -407.49191 -407.49191 -1.8058958e-06 -8.8629469e-06 4.2153696e-06 -7.7011018e-07 -407.49191 0 198939 -407.49191 -407.49191 -6.220921e-07 7.22778e-09 -2.1922724e-07 -1.6542768e-06 -407.49191 0 Loop time of 0.22192 on 1 procs for 500 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.490914055 -407.491910667 -407.491910667 Force two-norm initial, final = 1.61008 1.44075e-09 Force max component initial, final = 1.57894 1.41956e-09 Final line search alpha, max atom move = 1 1.41956e-09 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17766 | 0.17766 | 0.17766 | 0.0 | 80.05 Neigh | 0.0076799 | 0.0076799 | 0.0076799 | 0.0 | 3.46 Comm | 0.009124 | 0.009124 | 0.009124 | 0.0 | 4.11 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.04 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.18 Other | | 0.02697 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 198939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198939 -407.61326 -407.61326 524.07772 1531.7608 269.23641 -228.76405 -407.61326 0 199000 -407.61414 -407.61414 3.0784543 1.168157 -0.22043776 8.2876436 -407.61414 0 199100 -407.61414 -407.61414 -0.23706389 0.97680809 -0.042954914 -1.6450448 -407.61414 0 199200 -407.61415 -407.61415 -1.6712617 -0.10140045 -2.0301978 -2.8821869 -407.61415 0 199300 -407.61415 -407.61415 0.016710705 0.062028996 0.059843333 -0.071740216 -407.61415 0 199400 -407.61415 -407.61415 -8.3601996e-06 4.5348946e-05 -0.00017475921 0.00010432967 -407.61415 0 199472 -407.61415 -407.61415 -1.1324264e-05 -3.668838e-06 -1.9974593e-05 -1.0329359e-05 -407.61415 0 Loop time of 0.270809 on 1 procs for 533 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.613257662 -407.614145438 -407.614145438 Force two-norm initial, final = 1.35011 1.96347e-08 Force max component initial, final = 1.31397 1.71437e-08 Final line search alpha, max atom move = 1 1.71437e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20913 | 0.20913 | 0.20913 | 0.0 | 77.23 Neigh | 0.016522 | 0.016522 | 0.016522 | 0.0 | 6.10 Comm | 0.011381 | 0.011381 | 0.011381 | 0.0 | 4.20 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.19 Other | | 0.03316 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 62 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199472 -407.71726 -407.71726 67.490353 478.92136 241.33929 -517.7896 -407.71726 0 199500 -407.71895 -407.71895 -27.879166 -100.08623 17.326164 -0.87743514 -407.71895 0 199600 -407.71912 -407.71912 -19.214362 -31.940132 -13.935848 -11.767104 -407.71912 0 199700 -407.71914 -407.71914 0.43439929 0.10896128 0.91039462 0.28384198 -407.71914 0 199800 -407.71914 -407.71914 -0.48144723 -0.76571354 -0.26002995 -0.4185982 -407.71914 0 199900 -407.71914 -407.71914 -0.05391854 -0.015781104 0.017805333 -0.16377985 -407.71914 0 200000 -407.71914 -407.71914 -0.11409648 -0.033416975 -0.15763444 -0.15123804 -407.71914 0 200100 -407.71914 -407.71914 -0.011401257 0.010749769 -0.013159969 -0.031793571 -407.71914 0 200164 -407.71914 -407.71914 -0.022707865 -0.051824659 -0.019486219 0.0031872841 -407.71914 0 Loop time of 0.328362 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.717259098 -407.719141534 -407.719141534 Force two-norm initial, final = 0.658132 5.41915e-05 Force max component initial, final = 0.444324 4.44593e-05 Final line search alpha, max atom move = 1 4.44593e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25398 | 0.25398 | 0.25398 | 0.0 | 77.35 Neigh | 0.021015 | 0.021015 | 0.021015 | 0.0 | 6.40 Comm | 0.013763 | 0.013763 | 0.013763 | 0.0 | 4.19 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.04 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.17 Other | | 0.03891 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200164 -407.81005 -407.81005 -435.13543 -724.47088 273.11511 -854.05053 -407.81005 0 200200 -407.81388 -407.81388 95.374687 39.125178 217.55098 29.4479 -407.81388 0 200300 -407.81417 -407.81417 -14.151691 -24.643264 -12.821464 -4.9903444 -407.81417 0 200400 -407.81418 -407.81418 0.55828515 0.65727505 0.30114469 0.7164357 -407.81418 0 200500 -407.81418 -407.81418 0.069119671 -0.0056378527 0.10022495 0.11277192 -407.81418 0 200600 -407.81418 -407.81418 0.00031227611 0.0030894046 -0.0052786893 0.003126113 -407.81418 0 200700 -407.81418 -407.81418 1.1995675e-06 -2.0518176e-05 3.995163e-05 -1.5834752e-05 -407.81418 0 200800 -407.81418 -407.81418 2.4421873e-06 1.18732e-06 2.5433281e-06 3.5959138e-06 -407.81418 0 200900 -407.81418 -407.81418 -1.4432185e-08 2.2192872e-08 -2.3747979e-08 -4.1741448e-08 -407.81418 0 200932 -407.81418 -407.81418 -3.3606075e-09 -8.2778873e-10 -4.2536504e-09 -5.0003834e-09 -407.81418 0 Loop time of 0.377257 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.810049399 -407.814178106 -407.814178106 Force two-norm initial, final = 1.01706 7.17839e-12 Force max component initial, final = 0.732882 4.2909e-12 Final line search alpha, max atom move = 1 4.2909e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28794 | 0.28794 | 0.28794 | 0.0 | 76.32 Neigh | 0.026677 | 0.026677 | 0.026677 | 0.0 | 7.07 Comm | 0.016115 | 0.016115 | 0.016115 | 0.0 | 4.27 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.04 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.17 Other | | 0.04573 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200932 -407.89453 -407.89453 -702.43565 -1447.9604 331.79299 -991.1395 -407.89453 0 201000 -407.89982 -407.89982 -8.9062501 -11.916694 5.2320691 -20.034126 -407.89982 0 201100 -407.89993 -407.89993 -1.0757763 -0.46789583 0.56791532 -3.3273484 -407.89993 0 201200 -407.89994 -407.89994 0.49282402 0.92566279 0.20974398 0.34306529 -407.89994 0 201300 -407.89994 -407.89994 0.08740141 0.81201686 -0.34049977 -0.20931286 -407.89994 0 201400 -407.89994 -407.89994 -0.03957512 -0.04240825 -0.03292538 -0.04339173 -407.89994 0 201500 -407.89994 -407.89994 -4.052647e-05 1.8253127e-05 -0.00012791724 -1.1915297e-05 -407.89994 0 201600 -407.89994 -407.89994 -3.3188175e-07 -1.4049469e-07 -1.0830982e-06 2.2794766e-07 -407.89994 0 201689 -407.89994 -407.89994 -1.2566861e-07 -1.9074386e-07 -9.6428099e-08 -8.9833861e-08 -407.89994 0 Loop time of 0.363101 on 1 procs for 757 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.894526369 -407.899935252 -407.899935252 Force two-norm initial, final = 1.55538 1.99464e-10 Force max component initial, final = 1.24211 1.63671e-10 Final line search alpha, max atom move = 1 1.63671e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28262 | 0.28262 | 0.28262 | 0.0 | 77.83 Neigh | 0.019309 | 0.019309 | 0.019309 | 0.0 | 5.32 Comm | 0.015449 | 0.015449 | 0.015449 | 0.0 | 4.25 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.18 Other | | 0.04496 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201689 -407.95899 -407.95899 -622.69117 -1493.0932 423.12105 -798.10132 -407.95899 0 201700 -407.96205 -407.96205 8.3740255 -186.35067 155.67576 55.796994 -407.96205 0 201800 -407.96276 -407.96276 -0.92842461 0.82157386 -0.86276805 -2.7440796 -407.96276 0 201900 -407.96276 -407.96276 1.1920507 4.0434125 -0.59068773 0.12342729 -407.96276 0 202000 -407.96277 -407.96277 -0.040556304 -0.11083901 -0.03244265 0.021612745 -407.96277 0 202100 -407.96277 -407.96277 -0.0021941698 -0.0070271528 0.0031487797 -0.0027041363 -407.96277 0 202200 -407.96277 -407.96277 -3.9515011e-06 -3.4019721e-05 -2.5573352e-05 4.7738571e-05 -407.96277 0 202300 -407.96277 -407.96277 -5.4741642e-08 1.6662624e-08 -1.6599973e-07 -1.4887819e-08 -407.96277 0 202400 -407.96277 -407.96277 -1.4604423e-09 1.2026475e-09 5.4473485e-09 -1.1031323e-08 -407.96277 0 202500 -407.96277 -407.96277 4.8562942e-09 9.0614788e-09 1.5654804e-09 3.9419232e-09 -407.96277 0 202589 -407.96277 -407.96277 1.9132266e-09 2.4486638e-09 1.5167757e-09 1.7742403e-09 -407.96277 0 Loop time of 0.407345 on 1 procs for 900 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.958993504 -407.962765288 -407.962765288 Force two-norm initial, final = 1.51239 3.17459e-12 Force max component initial, final = 1.28021 2.10046e-12 Final line search alpha, max atom move = 1 2.10046e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32117 | 0.32117 | 0.32117 | 0.0 | 78.84 Neigh | 0.0186 | 0.0186 | 0.0186 | 0.0 | 4.57 Comm | 0.016897 | 0.016897 | 0.016897 | 0.0 | 4.15 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.19 Other | | 0.04977 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202589 -407.99262 -407.99262 -289.58123 -1085.5448 572.53514 -355.734 -407.99262 0 202600 -407.99384 -407.99384 7.4649016 6.0137772 5.9483249 10.432603 -407.99384 0 202700 -407.99407 -407.99407 6.4633951 6.3701946 6.6201238 6.399867 -407.99407 0 202800 -407.99408 -407.99408 1.5197875 0.93760486 -0.42272137 4.044479 -407.99408 0 202900 -407.99408 -407.99408 0.67837931 -1.4774674 2.5135856 0.99901968 -407.99408 0 203000 -407.99408 -407.99408 0.011113346 0.26091836 0.10780863 -0.33538695 -407.99408 0 203100 -407.99408 -407.99408 0.040868675 -0.1932755 0.62803723 -0.3121557 -407.99408 0 203200 -407.99408 -407.99408 0.02379599 0.0092780299 0.07692617 -0.014816231 -407.99408 0 203205 -407.99408 -407.99408 -0.018061476 -0.075413954 -0.0035733568 0.024802883 -407.99408 0 Loop time of 0.295759 on 1 procs for 616 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.992618821 -407.99408161 -407.99408161 Force two-norm initial, final = 1.10222 6.88856e-05 Force max component initial, final = 0.930411 6.46713e-05 Final line search alpha, max atom move = 1 6.46713e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2319 | 0.2319 | 0.2319 | 0.0 | 78.41 Neigh | 0.013361 | 0.013361 | 0.013361 | 0.0 | 4.52 Comm | 0.012644 | 0.012644 | 0.012644 | 0.0 | 4.28 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.05 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.19 Other | | 0.03714 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203205 -407.99328 -407.99328 104.69997 -551.806 734.64112 131.2648 -407.99328 0 203300 -407.99396 -407.99396 -1.159029 -3.2912246 -0.84505623 0.65919385 -407.99396 0 203400 -407.99396 -407.99396 3.2998555 3.2548671 0.55985509 6.0848445 -407.99396 0 203500 -407.99396 -407.99396 -0.84363613 -0.73571788 -0.2607217 -1.5344688 -407.99396 0 203600 -407.99396 -407.99396 -0.019076467 -0.046325157 -0.032803241 0.021898995 -407.99396 0 203633 -407.99396 -407.99396 -0.01660712 0.0063233082 -0.048064061 -0.0080806074 -407.99396 0 Loop time of 0.209614 on 1 procs for 428 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.99327739 -407.993963812 -407.993963812 Force two-norm initial, final = 0.799915 4.22774e-05 Force max component initial, final = 0.629549 4.11696e-05 Final line search alpha, max atom move = 1 4.11696e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1618 | 0.1618 | 0.1618 | 0.0 | 77.19 Neigh | 0.01041 | 0.01041 | 0.01041 | 0.0 | 4.97 Comm | 0.0092154 | 0.0092154 | 0.0092154 | 0.0 | 4.40 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.03 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.18 Other | | 0.02773 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 203633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203633 -407.94299 -407.94299 499.00078 235.75941 618.90366 642.33928 -407.94299 0 203700 -407.94474 -407.94474 -9.628694 -15.200745 -1.3902995 -12.295037 -407.94474 0 203800 -407.94477 -407.94477 1.7581679 -2.0039553 9.7894358 -2.5109767 -407.94477 0 203900 -407.94477 -407.94477 -0.34346699 -0.068031218 -0.21189641 -0.75047333 -407.94477 0 204000 -407.94477 -407.94477 0.076914044 0.029479233 0.15482019 0.046442712 -407.94477 0 204100 -407.94477 -407.94477 0.24118629 0.13787399 0.34252491 0.24315998 -407.94477 0 204200 -407.94477 -407.94477 0.11859733 0.08241784 0.23544161 0.037932531 -407.94477 0 204300 -407.94477 -407.94477 0.040216803 0.034705115 0.046138545 0.039806749 -407.94477 0 204400 -407.94477 -407.94477 0.0060803617 0.0040736784 0.016821103 -0.0026536965 -407.94477 0 204433 -407.94477 -407.94477 0.0029718151 0.0029220679 0.0028585255 0.0031348519 -407.94477 0 Loop time of 0.412716 on 1 procs for 800 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.942989118 -407.944768495 -407.944768495 Force two-norm initial, final = 0.809055 4.45299e-06 Force max component initial, final = 0.550496 2.68703e-06 Final line search alpha, max atom move = 1 2.68703e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31656 | 0.31656 | 0.31656 | 0.0 | 76.70 Neigh | 0.018903 | 0.018903 | 0.018903 | 0.0 | 4.58 Comm | 0.0285 | 0.0285 | 0.0285 | 0.0 | 6.91 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.17 Other | | 0.04793 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204433 -407.91046 -407.91046 449.62653 -126.47111 908.77442 566.57627 -407.91046 0 204500 -407.91234 -407.91234 4.1444034 -5.2588204 20.81041 -3.118379 -407.91234 0 204600 -407.91238 -407.91238 1.7527257 -0.48079771 3.5969686 2.142006 -407.91238 0 204700 -407.91238 -407.91238 -0.089071646 -0.70409839 -0.49374861 0.93063206 -407.91238 0 204800 -407.91238 -407.91238 -0.039519284 -0.0075296257 0.032650139 -0.14367837 -407.91238 0 204900 -407.91238 -407.91238 -0.13738708 -0.24468719 -0.17838686 0.010912814 -407.91238 0 205000 -407.91238 -407.91238 0.0022262616 0.0016915492 0.001094862 0.0038923735 -407.91238 0 205100 -407.91238 -407.91238 4.3066672e-05 0.00016183669 6.5134493e-06 -3.9150121e-05 -407.91238 0 205172 -407.91238 -407.91238 -1.2626292e-06 -1.7662784e-05 -3.3855406e-05 4.7730302e-05 -407.91238 0 Loop time of 0.328973 on 1 procs for 739 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.91045727 -407.912382171 -407.912382171 Force two-norm initial, final = 0.940812 7.03512e-08 Force max component initial, final = 0.77908 4.09247e-08 Final line search alpha, max atom move = 1 4.09247e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25596 | 0.25596 | 0.25596 | 0.0 | 77.81 Neigh | 0.015224 | 0.015224 | 0.015224 | 0.0 | 4.63 Comm | 0.014247 | 0.014247 | 0.014247 | 0.0 | 4.33 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.04 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.18 Other | | 0.04282 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205172 -407.85748 -407.85748 576.29748 41.669594 954.49569 732.72716 -407.85748 0 205200 -407.86007 -407.86007 22.409659 39.575352 -57.777928 85.431553 -407.86007 0 205300 -407.86026 -407.86026 -7.1487217 12.428794 -24.893692 -8.981267 -407.86026 0 205400 -407.86026 -407.86026 0.017315205 -0.2396104 0.27101732 0.02053869 -407.86026 0 205500 -407.86026 -407.86026 -0.038928646 -0.26238976 0.41067734 -0.26507351 -407.86026 0 205600 -407.86026 -407.86026 -0.00045763367 -0.00042407529 -0.00050273251 -0.00044609319 -407.86026 0 205700 -407.86026 -407.86026 -2.3549605e-07 -4.7971167e-07 1.7387424e-07 -4.0065073e-07 -407.86026 0 205800 -407.86026 -407.86026 -6.0392473e-09 -5.1399777e-09 -1.0261902e-08 -2.715862e-09 -407.86026 0 205835 -407.86026 -407.86026 1.7541315e-09 1.3888413e-09 2.0934371e-09 1.7801161e-09 -407.86026 0 Loop time of 0.305705 on 1 procs for 663 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.857482375 -407.860263534 -407.860263534 Force two-norm initial, final = 1.05386 2.97602e-12 Force max component initial, final = 0.818522 1.79515e-12 Final line search alpha, max atom move = 1 1.79515e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23044 | 0.23044 | 0.23044 | 0.0 | 75.38 Neigh | 0.022623 | 0.022623 | 0.022623 | 0.0 | 7.40 Comm | 0.013722 | 0.013722 | 0.013722 | 0.0 | 4.49 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.04 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.18 Other | | 0.03824 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9357 Ave neighs/atom = 80.6638 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205835 -407.79373 -407.79373 485.49578 -96.034973 856.84377 695.67855 -407.79373 0 205900 -407.79624 -407.79624 -3.8164741 -14.439491 -19.090435 22.080503 -407.79624 0 206000 -407.79628 -407.79628 -2.6559996 0.90275839 -4.7764345 -4.0943227 -407.79628 0 206100 -407.79628 -407.79628 0.34655188 -0.16558747 -2.1875637 3.3928068 -407.79628 0 206200 -407.79628 -407.79628 -0.17652871 -0.15082787 -0.13559693 -0.24316131 -407.79628 0 206300 -407.79628 -407.79628 2.6155208e-05 -7.3605716e-06 3.8236682e-05 4.7589514e-05 -407.79628 0 206395 -407.79628 -407.79628 -1.2785236e-07 4.7151815e-07 -7.9725441e-07 -5.7820816e-08 -407.79628 0 Loop time of 0.250002 on 1 procs for 560 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.793729912 -407.796280396 -407.796280396 Force two-norm initial, final = 0.970363 5.23865e-09 Force max component initial, final = 0.735072 1.35712e-09 Final line search alpha, max atom move = 1 1.35712e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1893 | 0.1893 | 0.1893 | 0.0 | 75.72 Neigh | 0.018141 | 0.018141 | 0.018141 | 0.0 | 7.26 Comm | 0.011098 | 0.011098 | 0.011098 | 0.0 | 4.44 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.18 Other | | 0.03095 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206395 -407.72979 -407.72979 238.14797 -364.92716 595.63904 483.73203 -407.72979 0 206400 -407.73039 -407.73039 132.05971 -310.67357 -203.65438 910.50709 -407.73039 0 206500 -407.73118 -407.73118 0.22192556 0.063801746 -2.4977617 3.0997366 -407.73118 0 206600 -407.7312 -407.7312 3.4009026 7.9071516 1.9234565 0.3720996 -407.7312 0 206700 -407.7312 -407.7312 -0.4323829 -0.22038976 -0.10195685 -0.97480208 -407.7312 0 206800 -407.7312 -407.7312 0.029930097 0.032171896 0.014680756 0.042937639 -407.7312 0 206900 -407.7312 -407.7312 0.00082938799 0.00030487897 0.00089283139 0.0012904536 -407.7312 0 207000 -407.7312 -407.7312 1.7319076e-05 3.5726116e-05 -2.7757058e-05 4.3988171e-05 -407.7312 0 207100 -407.7312 -407.7312 -1.1826833e-07 -1.151397e-07 -1.0636819e-07 -1.332971e-07 -407.7312 0 207200 -407.7312 -407.7312 3.03478e-09 8.8114768e-09 -4.09796e-08 4.1272463e-08 -407.7312 0 207285 -407.7312 -407.7312 5.8798418e-10 7.4157322e-10 1.4712471e-09 -4.488678e-10 -407.7312 0 Loop time of 0.378099 on 1 procs for 890 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.729791335 -407.731202127 -407.731202127 Force two-norm initial, final = 0.7422 3.61927e-12 Force max component initial, final = 0.511174 1.26244e-12 Final line search alpha, max atom move = 1 1.26244e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29457 | 0.29457 | 0.29457 | 0.0 | 77.91 Neigh | 0.018896 | 0.018896 | 0.018896 | 0.0 | 5.00 Comm | 0.016467 | 0.016467 | 0.016467 | 0.0 | 4.36 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.04 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.18 Other | | 0.04731 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207285 -407.67555 -407.67555 -20.202062 -555.61396 257.91764 237.09013 -407.67555 0 207300 -407.67596 -407.67596 -18.12585 -15.428864 -25.883446 -13.06524 -407.67596 0 207400 -407.67602 -407.67602 0.13325114 1.8892982 -4.6527707 3.163226 -407.67602 0 207500 -407.67602 -407.67602 -2.1000884 -1.3738988 -3.1198459 -1.8065206 -407.67602 0 207600 -407.67602 -407.67602 -0.46375388 -0.73014909 -0.39073474 -0.27037781 -407.67602 0 207700 -407.67602 -407.67602 0.20938354 -1.0768012 1.589593 0.11535883 -407.67602 0 207800 -407.67602 -407.67602 0.026534581 -0.0165106 0.19073446 -0.094620112 -407.67602 0 207900 -407.67602 -407.67602 0.0047434355 0.00081462446 0.012766193 0.00064948926 -407.67602 0 207917 -407.67602 -407.67602 0.0063288302 0.0055251509 0.014515878 -0.001054538 -407.67602 0 Loop time of 0.27929 on 1 procs for 632 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.675546329 -407.676020999 -407.676020999 Force two-norm initial, final = 0.568418 1.34246e-05 Force max component initial, final = 0.476924 1.24574e-05 Final line search alpha, max atom move = 1 1.24574e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22207 | 0.22207 | 0.22207 | 0.0 | 79.51 Neigh | 0.0082564 | 0.0082564 | 0.0082564 | 0.0 | 2.96 Comm | 0.011843 | 0.011843 | 0.011843 | 0.0 | 4.24 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.20 Other | | 0.03646 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207917 -407.63561 -407.63561 -175.08384 -566.61074 -23.937519 65.296751 -407.63561 0 208000 -407.6357 -407.6357 2.2212686 5.3511238 -1.0569379 2.36962 -407.6357 0 208100 -407.6357 -407.6357 0.20137363 0.047881057 0.33361072 0.22262913 -407.6357 0 208200 -407.6357 -407.6357 0.13510341 0.26486201 0.017789991 0.12265821 -407.6357 0 208300 -407.6357 -407.6357 -0.018940057 -0.019077432 -0.061684392 0.023941652 -407.6357 0 208400 -407.6357 -407.6357 0.0005927199 0.012657998 0.0086154552 -0.019495293 -407.6357 0 208403 -407.6357 -407.6357 -0.00046261228 0.0057359401 -0.0033990514 -0.0037247256 -407.6357 0 Loop time of 0.221937 on 1 procs for 486 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.635609845 -407.635701818 -407.635701818 Force two-norm initial, final = 0.490269 7.85296e-06 Force max component initial, final = 0.48637 4.92462e-06 Final line search alpha, max atom move = 1 4.92462e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18027 | 0.18027 | 0.18027 | 0.0 | 81.23 Neigh | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.52 Comm | 0.0092981 | 0.0092981 | 0.0092981 | 0.0 | 4.19 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.04 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.19 Other | | 0.0307 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 208403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208403 -407.60961 -407.60961 -176.34886 -420.63795 -136.78905 28.380412 -407.60961 0 208500 -407.60965 -407.60965 -0.45246238 -0.62866848 -0.32426553 -0.40445312 -407.60965 0 208600 -407.60965 -407.60965 -0.0060984574 0.015211242 -0.018483358 -0.015023256 -407.60965 0 208700 -407.60965 -407.60965 -0.0092655956 0.021070575 -0.026547054 -0.022320308 -407.60965 0 208800 -407.60965 -407.60965 0.0011744827 0.0031345426 -0.00035920388 0.00074810941 -407.60965 0 208900 -407.60965 -407.60965 2.6958942e-06 -2.8533908e-06 1.2795928e-05 -1.8548541e-06 -407.60965 0 209000 -407.60965 -407.60965 -1.0924497e-09 -1.7865404e-09 -2.5427352e-09 1.0519265e-09 -407.60965 0 209010 -407.60965 -407.60965 -2.964085e-09 -5.2332003e-09 -2.2345797e-09 -1.424475e-09 -407.60965 0 Loop time of 0.263715 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.609607991 -407.609651643 -407.609651643 Force two-norm initial, final = 0.380572 6.66147e-12 Force max component initial, final = 0.361029 4.492e-12 Final line search alpha, max atom move = 1 4.492e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21379 | 0.21379 | 0.21379 | 0.0 | 81.07 Neigh | 0.001992 | 0.001992 | 0.001992 | 0.0 | 0.76 Comm | 0.011218 | 0.011218 | 0.011218 | 0.0 | 4.25 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.04 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.21 Other | | 0.03606 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 209010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209010 -407.59752 -407.59752 -82.16519 -204.40342 -106.17185 64.07971 -407.59752 0 209100 -407.59755 -407.59755 0.82135785 2.5075544 0.36868673 -0.41216753 -407.59755 0 209200 -407.59755 -407.59755 -0.030586745 -0.012485912 0.067051211 -0.14632553 -407.59755 0 209300 -407.59755 -407.59755 -0.02736577 -0.020589744 -0.049949964 -0.011557603 -407.59755 0 209363 -407.59755 -407.59755 -0.00011502175 0.0025396883 -0.0021788191 -0.00070593443 -407.59755 0 Loop time of 0.146975 on 1 procs for 353 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.597521211 -407.597549407 -407.597549407 Force two-norm initial, final = 0.205695 3.19398e-06 Force max component initial, final = 0.175416 2.17961e-06 Final line search alpha, max atom move = 1 2.17961e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11722 | 0.11722 | 0.11722 | 0.0 | 79.76 Neigh | 0.0035868 | 0.0035868 | 0.0035868 | 0.0 | 2.44 Comm | 0.0063486 | 0.0063486 | 0.0063486 | 0.0 | 4.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.04 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.18 Other | | 0.0195 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 209363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209363 -407.60056 -407.60056 83.11352 70.023617 37.760046 141.5569 -407.60056 0 209400 -407.60059 -407.60059 -14.979224 -6.2816323 -27.729396 -10.926644 -407.60059 0 209500 -407.6006 -407.6006 0.16460086 0.03722179 0.1351322 0.32144859 -407.6006 0 209600 -407.6006 -407.6006 0.04656312 0.044271747 0.09154127 0.0038763424 -407.6006 0 209700 -407.6006 -407.6006 0.068549908 0.060396577 0.03831862 0.10693453 -407.6006 0 209800 -407.6006 -407.6006 2.8566161e-05 2.2586889e-05 0.00016486741 -0.00010175582 -407.6006 0 209900 -407.6006 -407.6006 -2.4523503e-08 -1.6511878e-08 -3.7044647e-08 -2.0013984e-08 -407.6006 0 209955 -407.6006 -407.6006 1.603004e-08 1.1949022e-08 1.7709884e-08 1.8431215e-08 -407.6006 0 Loop time of 0.263795 on 1 procs for 592 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.600556059 -407.60059583 -407.60059583 Force two-norm initial, final = 0.140545 2.89063e-11 Force max component initial, final = 0.121475 1.58167e-11 Final line search alpha, max atom move = 1 1.58167e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2083 | 0.2083 | 0.2083 | 0.0 | 78.96 Neigh | 0.0089478 | 0.0089478 | 0.0089478 | 0.0 | 3.39 Comm | 0.011398 | 0.011398 | 0.011398 | 0.0 | 4.32 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.04 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.20 Other | | 0.0345 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 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 : 209955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209955 -407.61827 -407.61827 218.90187 323.06271 145.19977 188.44314 -407.61827 0 210000 -407.61836 -407.61836 11.724983 14.011918 25.064331 -3.9013001 -407.61836 0 210100 -407.61836 -407.61836 -1.2730441 -0.85339066 -0.49599712 -2.4697445 -407.61836 0 210200 -407.61836 -407.61836 -0.016728829 -0.040902203 0.00098473628 -0.010269019 -407.61836 0 210300 -407.61836 -407.61836 0.013800732 0.017322647 0.013836528 0.010243022 -407.61836 0 210400 -407.61836 -407.61836 -2.1932814e-07 2.0418058e-06 -1.0615583e-06 -1.6382319e-06 -407.61836 0 210500 -407.61836 -407.61836 -4.2600805e-09 -3.6969904e-08 -1.4570554e-08 3.8760216e-08 -407.61836 0 210565 -407.61836 -407.61836 -5.8004524e-09 -8.7998203e-09 -6.4112842e-09 -2.1902526e-09 -407.61836 0 Loop time of 0.257292 on 1 procs for 610 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 = -407.618271109 -407.618362454 -407.618362454 Force two-norm initial, final = 0.345356 9.78899e-12 Force max component initial, final = 0.277246 7.55177e-12 Final line search alpha, max atom move = 1 7.55177e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20567 | 0.20567 | 0.20567 | 0.0 | 79.93 Neigh | 0.0068159 | 0.0068159 | 0.0068159 | 0.0 | 2.65 Comm | 0.010981 | 0.010981 | 0.010981 | 0.0 | 4.27 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.04 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.22 Other | | 0.03317 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 210565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210565 -407.64988 -407.64988 262.08929 507.35974 116.71628 162.19185 -407.64988 0 210600 -407.64998 -407.64998 7.1950879 12.662339 11.998705 -3.0757802 -407.64998 0 210700 -407.64999 -407.64999 0.74510094 -1.334315 1.8957866 1.6738313 -407.64999 0 210800 -407.64999 -407.64999 0.28276439 0.45558835 0.11353476 0.27917006 -407.64999 0 210864 -407.64999 -407.64999 0.033852882 0.04760736 0.012719633 0.041231653 -407.64999 0 Loop time of 0.12778 on 1 procs for 299 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.649876029 -407.649986559 -407.649986559 Force two-norm initial, final = 0.46864 6.21014e-05 Force max component initial, final = 0.435468 4.08579e-05 Final line search alpha, max atom move = 1 4.08579e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099452 | 0.099452 | 0.099452 | 0.0 | 77.83 Neigh | 0.0068431 | 0.0068431 | 0.0068431 | 0.0 | 5.36 Comm | 0.0054538 | 0.0054538 | 0.0054538 | 0.0 | 4.27 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Modify | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.18 Other | | 0.01576 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 210864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210864 -407.69622 -407.69622 170.84234 567.64291 -78.093386 22.977496 -407.69622 0 210900 -407.69636 -407.69636 -1.940586 8.0359978 -16.46468 2.6069236 -407.69636 0 211000 -407.69636 -407.69636 -1.4054131 -0.078896011 -1.2739036 -2.8634397 -407.69636 0 211100 -407.69636 -407.69636 -0.41126502 -0.56010584 -0.69784981 0.024160604 -407.69636 0 211200 -407.69636 -407.69636 -0.30465959 -0.40006543 0.10798351 -0.62189685 -407.69636 0 211300 -407.69636 -407.69636 0.26219915 0.062378319 -0.010420105 0.73463922 -407.69636 0 211400 -407.69636 -407.69636 0.034728085 -0.021409347 0.1026989 0.022894704 -407.69636 0 211500 -407.69636 -407.69636 0.0025550595 0.0012068107 0.0040290475 0.0024293202 -407.69636 0 211503 -407.69636 -407.69636 -0.013429751 -0.01619356 -0.0050749497 -0.019020744 -407.69636 0 Loop time of 0.263735 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.696218905 -407.696363611 -407.696363611 Force two-norm initial, final = 0.493334 2.43763e-05 Force max component initial, final = 0.487292 1.63308e-05 Final line search alpha, max atom move = 1 1.63308e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2142 | 0.2142 | 0.2142 | 0.0 | 81.22 Neigh | 0.0034783 | 0.0034783 | 0.0034783 | 0.0 | 1.32 Comm | 0.010992 | 0.010992 | 0.010992 | 0.0 | 4.17 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.05 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.19 Other | | 0.03442 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 211503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211503 -407.75434 -407.75434 -84.147109 415.39504 -422.13621 -245.70015 -407.75434 0 211600 -407.75504 -407.75504 -0.29842445 -0.59691754 -0.52847903 0.23012322 -407.75504 0 211700 -407.75505 -407.75505 2.9171921 2.5426785 3.5992353 2.6096625 -407.75505 0 211800 -407.75505 -407.75505 0.065344898 0.093092086 0.081510911 0.021431699 -407.75505 0 211900 -407.75505 -407.75505 0.044050176 -0.15454163 -0.078571007 0.36526316 -407.75505 0 212000 -407.75505 -407.75505 -0.0004721895 0.00015316562 -0.00058528748 -0.00098444664 -407.75505 0 212034 -407.75505 -407.75505 -1.320117e-05 -0.00031407319 8.6905409e-05 0.00018756427 -407.75505 0 Loop time of 0.229276 on 1 procs for 531 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.754344602 -407.755047509 -407.755047509 Force two-norm initial, final = 0.560214 4.24348e-07 Force max component initial, final = 0.36242 2.69539e-07 Final line search alpha, max atom move = 1 2.69539e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18092 | 0.18092 | 0.18092 | 0.0 | 78.91 Neigh | 0.0089014 | 0.0089014 | 0.0089014 | 0.0 | 3.88 Comm | 0.0098231 | 0.0098231 | 0.0098231 | 0.0 | 4.28 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.04 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.18 Other | | 0.02912 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212034 -407.81537 -407.81537 -407.12554 102.73357 -777.03833 -547.07186 -407.81537 0 212100 -407.81708 -407.81708 -2.5146714 -4.6685997 -1.7824232 -1.0929913 -407.81708 0 212200 -407.8171 -407.8171 -0.86970382 -5.0647857 3.8954744 -1.4398001 -407.8171 0 212300 -407.8171 -407.8171 0.13079944 0.13334728 0.11791683 0.1411342 -407.8171 0 212400 -407.8171 -407.8171 -0.012816406 0.011882404 0.016942776 -0.067274397 -407.8171 0 212470 -407.8171 -407.8171 -0.00014552572 -0.00061733642 -0.00022102115 0.00040178041 -407.8171 0 Loop time of 0.218586 on 1 procs for 436 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.815366617 -407.817099319 -407.817099319 Force two-norm initial, final = 0.838271 7.05007e-07 Force max component initial, final = 0.667074 5.29703e-07 Final line search alpha, max atom move = 1 5.29703e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16503 | 0.16503 | 0.16503 | 0.0 | 75.50 Neigh | 0.015803 | 0.015803 | 0.015803 | 0.0 | 7.23 Comm | 0.0095832 | 0.0095832 | 0.0095832 | 0.0 | 4.38 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.19 Other | | 0.02771 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212470 -407.86898 -407.86898 -553.50176 -74.132207 -915.67429 -670.69878 -407.86898 0 212500 -407.87116 -407.87116 26.486496 0.03603355 55.893814 23.529641 -407.87116 0 212600 -407.87124 -407.87124 5.5098828 0.63171177 14.168253 1.7296833 -407.87124 0 212700 -407.87125 -407.87125 0.5710639 0.72737388 0.16301139 0.82280643 -407.87125 0 212800 -407.87125 -407.87125 0.2390608 0.095323267 0.36576146 0.25609768 -407.87125 0 212900 -407.87125 -407.87125 -0.029856068 -0.1379266 -0.055781032 0.10413943 -407.87125 0 213000 -407.87125 -407.87125 -0.0024883025 -0.0036850487 -0.0050542589 0.0012744 -407.87125 0 213100 -407.87125 -407.87125 -0.00070593103 -0.0015944649 0.00013915327 -0.00066248147 -407.87125 0 213200 -407.87125 -407.87125 -1.8829897e-07 -3.0582051e-06 -1.8615068e-06 4.3548151e-06 -407.87125 0 213289 -407.87125 -407.87125 2.7423489e-09 -1.7063169e-09 2.9418434e-09 6.9915203e-09 -407.87125 0 Loop time of 0.346924 on 1 procs for 819 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.868980514 -407.871246395 -407.871246395 Force two-norm initial, final = 0.996111 9.994e-12 Force max component initial, final = 0.785882 5.99896e-12 Final line search alpha, max atom move = 1 5.99896e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27525 | 0.27525 | 0.27525 | 0.0 | 79.34 Neigh | 0.011138 | 0.011138 | 0.011138 | 0.0 | 3.21 Comm | 0.014801 | 0.014801 | 0.014801 | 0.0 | 4.27 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.18 Other | | 0.04494 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 213289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213289 -407.90753 -407.90753 -510.03848 -19.217434 -896.29112 -614.6069 -407.90753 0 213300 -407.90914 -407.90914 108.06696 313.05264 -21.385762 32.534004 -407.90914 0 213400 -407.90943 -407.90943 -17.383452 -31.579981 -13.724176 -6.8461996 -407.90943 0 213500 -407.90943 -407.90943 0.17282233 0.70466033 -1.5322761 1.3460827 -407.90943 0 213600 -407.90943 -407.90943 -0.16743906 -0.072605261 -0.21570406 -0.21400785 -407.90943 0 213700 -407.90943 -407.90943 0.0048944791 -0.0069152342 0.023462502 -0.0018638304 -407.90943 0 213708 -407.90943 -407.90943 0.023018943 0.011948621 0.021196646 0.035911561 -407.90943 0 Loop time of 0.196492 on 1 procs for 419 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.907534259 -407.909428459 -407.909428459 Force two-norm initial, final = 0.949538 3.72461e-05 Force max component initial, final = 0.768981 3.08032e-05 Final line search alpha, max atom move = 1 3.08032e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14878 | 0.14878 | 0.14878 | 0.0 | 75.72 Neigh | 0.014308 | 0.014308 | 0.014308 | 0.0 | 7.28 Comm | 0.0088584 | 0.0088584 | 0.0088584 | 0.0 | 4.51 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.05 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.17 Other | | 0.0241 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213708 -407.92551 -407.92551 -315.84405 282.2257 -810.63641 -419.12143 -407.92551 0 213800 -407.92657 -407.92657 4.98122 4.9434892 0.95896899 9.0412018 -407.92657 0 213900 -407.92657 -407.92657 2.6902636 9.768362 0.21799921 -1.9155704 -407.92657 0 214000 -407.92657 -407.92657 -0.22738138 -0.24299298 -0.17051126 -0.2686399 -407.92657 0 214052 -407.92657 -407.92657 0.0011748494 -0.0016064978 0.012497126 -0.0073660796 -407.92657 0 Loop time of 0.174639 on 1 procs for 344 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.925508091 -407.926574765 -407.926574765 Force two-norm initial, final = 0.828627 1.26179e-05 Force max component initial, final = 0.695273 1.0722e-05 Final line search alpha, max atom move = 1 1.0722e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13636 | 0.13636 | 0.13636 | 0.0 | 78.08 Neigh | 0.0087759 | 0.0087759 | 0.0087759 | 0.0 | 5.03 Comm | 0.0073326 | 0.0073326 | 0.0073326 | 0.0 | 4.20 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.17 Other | | 0.02182 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 34 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 : 214052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214052 -407.91795 -407.91795 -16.918771 750.60335 -694.17425 -107.18541 -407.91795 0 214100 -407.91852 -407.91852 3.3067985 2.4585167 3.8432932 3.6185855 -407.91852 0 214200 -407.91852 -407.91852 0.11842085 -2.1530087 1.3115404 1.1967307 -407.91852 0 214300 -407.91853 -407.91853 -0.16237258 0.63031008 0.18282888 -1.3002567 -407.91853 0 214400 -407.91853 -407.91853 0.054949049 0.16325751 1.199424 -1.1978344 -407.91853 0 214500 -407.91853 -407.91853 -0.19877978 -0.35165471 -0.11792554 -0.12675908 -407.91853 0 214600 -407.91853 -407.91853 0.042018894 0.030083009 0.018508164 0.077465509 -407.91853 0 214700 -407.91853 -407.91853 -0.0010034753 7.3864598e-05 -0.0020688516 -0.0010154388 -407.91853 0 214778 -407.91853 -407.91853 -0.0053012198 -0.0074723734 -0.005828814 -0.0026024721 -407.91853 0 Loop time of 0.327104 on 1 procs for 726 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.917953502 -407.918525894 -407.918525894 Force two-norm initial, final = 0.883731 8.43497e-06 Force max component initial, final = 0.643655 6.40374e-06 Final line search alpha, max atom move = 1 6.40374e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26459 | 0.26459 | 0.26459 | 0.0 | 80.89 Neigh | 0.0076377 | 0.0076377 | 0.0076377 | 0.0 | 2.33 Comm | 0.013342 | 0.013342 | 0.013342 | 0.0 | 4.08 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.04 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.19 Other | | 0.0408 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 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 : 214778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214778 -407.88144 -407.88144 335.3305 1245.2877 -553.40787 314.11161 -407.88144 0 214800 -407.88292 -407.88292 -39.698311 -27.921822 -69.240613 -21.932498 -407.88292 0 214900 -407.88296 -407.88296 -1.1900302 -2.101277 1.7094583 -3.1782718 -407.88296 0 215000 -407.88297 -407.88297 0.45247865 -0.41639613 0.34740092 1.4264312 -407.88297 0 215100 -407.88297 -407.88297 0.42824519 0.24651388 0.00022413144 1.0379976 -407.88297 0 215200 -407.88297 -407.88297 -0.90682101 0.064459554 -2.5280572 -0.25686542 -407.88297 0 215300 -407.88297 -407.88297 -0.10854967 -0.28051493 -0.20294001 0.15780592 -407.88297 0 215400 -407.88297 -407.88297 -0.061611207 -0.096419426 0.082377206 -0.1707914 -407.88297 0 215500 -407.88297 -407.88297 0.034373426 0.072476794 -0.014895776 0.045539259 -407.88297 0 215600 -407.88297 -407.88297 0.0049507025 0.0055138259 0.0030478777 0.006290404 -407.88297 0 215700 -407.88297 -407.88297 0.0039091573 0.0023817787 0.0045523404 0.0047933529 -407.88297 0 215800 -407.88297 -407.88297 0.0013399303 0.0026189745 0.00046124781 0.00093956872 -407.88297 0 215900 -407.88297 -407.88297 5.9600287e-07 1.9852642e-07 9.154632e-07 6.74019e-07 -407.88297 0 216000 -407.88297 -407.88297 -9.7244533e-09 -1.1692692e-08 -1.470003e-08 -2.7806381e-09 -407.88297 0 216026 -407.88297 -407.88297 -2.2224882e-10 -4.988422e-09 -2.9748789e-09 7.2965544e-09 -407.88297 0 Loop time of 0.568587 on 1 procs for 1248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.881438001 -407.882973754 -407.882973754 Force two-norm initial, final = 1.20672 8.2661e-12 Force max component initial, final = 1.06783 6.25801e-12 Final line search alpha, max atom move = 1 6.25801e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45898 | 0.45898 | 0.45898 | 0.0 | 80.72 Neigh | 0.012584 | 0.012584 | 0.012584 | 0.0 | 2.21 Comm | 0.023224 | 0.023224 | 0.023224 | 0.0 | 4.08 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.04 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.18 Other | | 0.07256 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216026 -407.82004 -407.82004 505.45991 1348.6393 -443.9691 611.7095 -407.82004 0 216100 -407.82277 -407.82277 2.9889293 -15.951309 20.778023 4.1400746 -407.82277 0 216200 -407.8228 -407.8228 2.1838358 0.48071924 13.973245 -7.9024567 -407.8228 0 216300 -407.8228 -407.8228 -0.041752711 -0.31496194 0.22106094 -0.031357132 -407.8228 0 216400 -407.8228 -407.8228 0.14814937 0.13747876 0.24191152 0.065057821 -407.8228 0 216498 -407.8228 -407.8228 -8.6516394e-05 -0.00060370282 -0.00014277633 0.00048692997 -407.8228 0 Loop time of 0.236055 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.820042715 -407.822801729 -407.822801729 Force two-norm initial, final = 1.34054 6.79169e-07 Force max component initial, final = 1.15669 5.17514e-07 Final line search alpha, max atom move = 1 5.17514e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1806 | 0.1806 | 0.1806 | 0.0 | 76.51 Neigh | 0.016847 | 0.016847 | 0.016847 | 0.0 | 7.14 Comm | 0.00999 | 0.00999 | 0.00999 | 0.0 | 4.23 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.16 Other | | 0.02816 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216498 -407.74611 -407.74611 405.02796 949.86312 -380.23377 645.45453 -407.74611 0 216500 -407.74653 -407.74653 -127.73749 -102.97351 -64.736463 -215.5025 -407.74653 0 216600 -407.7489 -407.7489 -3.8320501 -3.0908843 -2.5998221 -5.8054439 -407.7489 0 216700 -407.74893 -407.74893 1.4514761 1.8427873 0.38353757 2.1281034 -407.74893 0 216800 -407.74893 -407.74893 0.17842282 0.28568059 0.18649662 0.063091254 -407.74893 0 216900 -407.74893 -407.74893 0.01575935 -0.1135691 -0.40602701 0.56687416 -407.74893 0 217000 -407.74893 -407.74893 0.0044534184 0.015106245 0.0047612618 -0.0065072517 -407.74893 0 217100 -407.74893 -407.74893 -2.650079e-05 6.5937502e-05 -6.8282222e-05 -7.7157652e-05 -407.74893 0 217200 -407.74893 -407.74893 -3.0237346e-07 -1.0925541e-07 -9.656017e-07 1.6773672e-07 -407.74893 0 217269 -407.74893 -407.74893 -3.0773743e-07 -2.7631368e-07 -1.9580593e-07 -4.5109269e-07 -407.74893 0 Loop time of 0.373418 on 1 procs for 771 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.746114151 -407.748925853 -407.748925853 Force two-norm initial, final = 1.05852 4.85179e-10 Force max component initial, final = 0.814935 3.87077e-10 Final line search alpha, max atom move = 1 3.87077e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28984 | 0.28984 | 0.28984 | 0.0 | 77.62 Neigh | 0.021067 | 0.021067 | 0.021067 | 0.0 | 5.64 Comm | 0.015808 | 0.015808 | 0.015808 | 0.0 | 4.23 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.04 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.17 Other | | 0.04592 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 217269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217269 -407.66578 -407.66578 91.798067 108.03568 -304.66018 472.01871 -407.66578 0 217300 -407.66729 -407.66729 -13.349325 7.5784377 16.430769 -64.057181 -407.66729 0 217400 -407.66735 -407.66735 -1.2876078 -3.4404488 6.6650625 -7.0874372 -407.66735 0 217500 -407.66735 -407.66735 0.81506696 1.7458767 0.48594685 0.21337731 -407.66735 0 217600 -407.66735 -407.66735 0.12028416 0.13620035 0.25606288 -0.031410736 -407.66735 0 217700 -407.66735 -407.66735 -0.10547886 -0.19259827 0.011223245 -0.13506157 -407.66735 0 217800 -407.66735 -407.66735 -0.0037634745 -0.0097872729 0.0054919926 -0.0069951431 -407.66735 0 217900 -407.66735 -407.66735 -0.00025222607 0.00038264728 0.00062842356 -0.0017677491 -407.66735 0 218000 -407.66735 -407.66735 3.6365405e-05 1.0658898e-05 5.4339414e-05 4.4097903e-05 -407.66735 0 218042 -407.66735 -407.66735 -5.1082639e-08 -5.4285703e-08 -5.4242045e-08 -4.4720171e-08 -407.66735 0 Loop time of 0.367536 on 1 procs for 773 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.665780908 -407.667354747 -407.667354747 Force two-norm initial, final = 0.517719 1.26375e-10 Force max component initial, final = 0.405086 4.65871e-11 Final line search alpha, max atom move = 1 4.65871e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28958 | 0.28958 | 0.28958 | 0.0 | 78.79 Neigh | 0.017007 | 0.017007 | 0.017007 | 0.0 | 4.63 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 4.09 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.18 Other | | 0.04511 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218042 -407.56716 -407.56716 -338.63482 -960.84852 -265.76719 210.71126 -407.56716 0 218100 -407.56781 -407.56781 15.478083 14.000205 9.7433196 22.690725 -407.56781 0 218200 -407.56782 -407.56782 -2.1344805 10.575553 -12.14405 -4.8349446 -407.56782 0 218300 -407.56782 -407.56782 -1.3443733 -1.3885657 -2.4425041 -0.20205001 -407.56782 0 218400 -407.56782 -407.56782 -0.0017880803 0.40765741 -0.38182534 -0.031196308 -407.56782 0 218500 -407.56782 -407.56782 0.032292688 0.032083165 0.035785013 0.029009888 -407.56782 0 218530 -407.56782 -407.56782 0.00032662417 -0.0014141493 0.0026163444 -0.00022232257 -407.56782 0 Loop time of 0.227071 on 1 procs for 488 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.567161902 -407.567818275 -407.567818275 Force two-norm initial, final = 0.879312 6.90791e-06 Force max component initial, final = 0.824657 2.2448e-06 Final line search alpha, max atom move = 1 2.2448e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17998 | 0.17998 | 0.17998 | 0.0 | 79.26 Neigh | 0.0088997 | 0.0088997 | 0.0088997 | 0.0 | 3.92 Comm | 0.0093982 | 0.0093982 | 0.0093982 | 0.0 | 4.14 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.04 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.18 Other | | 0.02829 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 34 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 : 218530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218530 -407.44644 -407.44644 -621.04278 -1639.2763 -302.2963 78.444297 -407.44644 0 218600 -407.44714 -407.44714 -0.11809335 -0.10884546 -0.8858875 0.64045292 -407.44714 0 218700 -407.44714 -407.44714 0.17705831 -0.370769 -0.4616883 1.3636322 -407.44714 0 218800 -407.44714 -407.44714 0.3467813 0.13450494 1.0810359 -0.17519696 -407.44714 0 218900 -407.44714 -407.44714 0.12809618 0.27723592 -0.093226995 0.20027961 -407.44714 0 218908 -407.44714 -407.44714 0.047898186 0.093647051 0.049549921 0.00049758425 -407.44714 0 Loop time of 0.194432 on 1 procs for 378 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.446441106 -407.447139457 -407.447139457 Force two-norm initial, final = 1.43259 0.000101928 Force max component initial, final = 1.40659 8.03915e-05 Final line search alpha, max atom move = 1 8.03915e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15639 | 0.15639 | 0.15639 | 0.0 | 80.43 Neigh | 0.0039806 | 0.0039806 | 0.0039806 | 0.0 | 2.05 Comm | 0.0079641 | 0.0079641 | 0.0079641 | 0.0 | 4.10 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.05 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.19 Other | | 0.02565 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 218908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218908 -407.31952 -407.31952 -586.56611 -1634.8813 -308.06236 183.24537 -407.31952 0 219000 -407.32044 -407.32044 2.1546307 3.2285674 4.4500028 -1.2146782 -407.32044 0 219100 -407.32044 -407.32044 0.6278986 0.57102142 0.78403358 0.52864078 -407.32044 0 219195 -407.32044 -407.32044 -0.084014585 -0.06829947 -0.13690987 -0.046834414 -407.32044 0 Loop time of 0.138172 on 1 procs for 287 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.319522555 -407.320444673 -407.320444673 Force two-norm initial, final = 1.43755 0.000139197 Force max component initial, final = 1.40222 0.000117358 Final line search alpha, max atom move = 1 0.000117358 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10671 | 0.10671 | 0.10671 | 0.0 | 77.23 Neigh | 0.008589 | 0.008589 | 0.008589 | 0.0 | 6.22 Comm | 0.0058882 | 0.0058882 | 0.0058882 | 0.0 | 4.26 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.19 Other | | 0.01668 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 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 : 219195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219195 -407.20023 -407.20023 -354.15241 -1237.5945 -244.62903 419.76634 -407.20023 0 219200 -407.20073 -407.20073 -140.61369 -269.17852 -207.94946 55.286904 -407.20073 0 219300 -407.20157 -407.20157 -2.5128196 -3.4286151 -8.8616538 4.7518103 -407.20157 0 219400 -407.20158 -407.20158 -0.12403078 -0.23804438 -0.17648234 0.042434379 -407.20158 0 219500 -407.20159 -407.20159 0.52651278 0.050555612 1.9225246 -0.39354185 -407.20159 0 219600 -407.20159 -407.20159 0.062116502 0.10948728 0.00082187856 0.076040343 -407.20159 0 219700 -407.20159 -407.20159 0.0063687204 0.0003790755 0.018496937 0.00023014879 -407.20159 0 219800 -407.20159 -407.20159 0.0094262908 0.020541775 0.017569433 -0.009832335 -407.20159 0 219900 -407.20159 -407.20159 -0.0046898363 -0.0039050283 -0.0048783732 -0.0052861074 -407.20159 0 220000 -407.20159 -407.20159 -0.00064337488 0.00034794735 -0.00024671079 -0.0020313612 -407.20159 0 220042 -407.20159 -407.20159 -6.0782856e-05 -0.0001170278 -1.9054345e-05 -4.6266427e-05 -407.20159 0 Loop time of 0.413569 on 1 procs for 847 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.200229705 -407.201586051 -407.201586051 Force two-norm initial, final = 1.14733 1.13465e-07 Force max component initial, final = 1.06106 1.00383e-07 Final line search alpha, max atom move = 1 1.00383e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32735 | 0.32735 | 0.32735 | 0.0 | 79.15 Neigh | 0.015995 | 0.015995 | 0.015995 | 0.0 | 3.87 Comm | 0.017171 | 0.017171 | 0.017171 | 0.0 | 4.15 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.04 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.18 Other | | 0.05217 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220042 -407.09459 -407.09459 -137.67493 -831.97887 -176.7234 595.67749 -407.09459 0 220100 -407.09635 -407.09635 0.16481979 -3.1677202 -8.7185116 12.380691 -407.09635 0 220200 -407.0964 -407.0964 0.43364599 0.62721993 0.44661977 0.22709827 -407.0964 0 220300 -407.0964 -407.0964 0.45643521 0.50363826 0.087566053 0.77810131 -407.0964 0 220400 -407.0964 -407.0964 0.027806471 1.8113822 -0.40885375 -1.319109 -407.0964 0 220500 -407.0964 -407.0964 -0.05019742 0.065758189 0.29699677 -0.51334722 -407.0964 0 220600 -407.0964 -407.0964 0.22747753 0.29405923 0.25173518 0.13663819 -407.0964 0 220700 -407.0964 -407.0964 -0.017819881 -0.085744512 -0.048537616 0.080822483 -407.0964 0 220759 -407.0964 -407.0964 0.0071346074 -0.078140651 0.045868549 0.053675924 -407.0964 0 Loop time of 0.368381 on 1 procs for 717 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 = -407.094593545 -407.096401451 -407.096401451 Force two-norm initial, final = 0.905621 9.51283e-05 Force max component initial, final = 0.713167 6.701e-05 Final line search alpha, max atom move = 1 6.701e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28727 | 0.28727 | 0.28727 | 0.0 | 77.98 Neigh | 0.019833 | 0.019833 | 0.019833 | 0.0 | 5.38 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 4.15 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.04 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.17 Other | | 0.04521 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220759 -407.00509 -407.00509 -9.9405705 -576.72761 -123.754 670.6599 -407.00509 0 220800 -407.00699 -407.00699 17.283071 11.176057 -6.7996051 47.472761 -407.00699 0 220900 -407.0071 -407.0071 20.90023 40.758395 19.196295 2.7460004 -407.0071 0 221000 -407.00711 -407.00711 -0.25747996 -0.36378558 -0.12250443 -0.28614987 -407.00711 0 221100 -407.00711 -407.00711 -0.0072528121 -0.040102019 0.035950138 -0.017606555 -407.00711 0 221200 -407.00711 -407.00711 -0.00078101755 0.00064159556 -0.0026668809 -0.00031776732 -407.00711 0 221300 -407.00711 -407.00711 6.1204477e-06 8.3420275e-06 -1.1315847e-05 2.1335162e-05 -407.00711 0 221373 -407.00711 -407.00711 6.7021826e-06 7.3737906e-06 6.9836331e-06 5.749124e-06 -407.00711 0 Loop time of 0.293429 on 1 procs for 614 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.005092031 -407.0071121 -407.0071121 Force two-norm initial, final = 0.78641 1.02277e-08 Force max component initial, final = 0.574871 6.32301e-09 Final line search alpha, max atom move = 1 6.32301e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22214 | 0.22214 | 0.22214 | 0.0 | 75.70 Neigh | 0.023663 | 0.023663 | 0.023663 | 0.0 | 8.06 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 4.34 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.16 Other | | 0.03435 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221373 -406.93299 -406.93299 66.606775 -381.10853 -78.420024 659.34888 -406.93299 0 221400 -406.93471 -406.93471 14.085674 45.182372 9.5606405 -12.485992 -406.93471 0 221500 -406.93488 -406.93488 -1.1344741 -2.7512097 -0.10102479 -0.55118786 -406.93488 0 221600 -406.93488 -406.93488 -1.8614573 -4.1187017 -3.3634072 1.897737 -406.93488 0 221700 -406.93488 -406.93488 -0.10585767 -0.258781 -0.097741129 0.038949103 -406.93488 0 221787 -406.93488 -406.93488 0.061158009 0.0346546 0.064923334 0.083896094 -406.93488 0 Loop time of 0.214989 on 1 procs for 414 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.932985402 -406.934879357 -406.934879357 Force two-norm initial, final = 0.67935 0.000117431 Force max component initial, final = 0.565215 7.19068e-05 Final line search alpha, max atom move = 1 7.19068e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1555 | 0.1555 | 0.1555 | 0.0 | 72.33 Neigh | 0.025222 | 0.025222 | 0.025222 | 0.0 | 11.73 Comm | 0.0095792 | 0.0095792 | 0.0095792 | 0.0 | 4.46 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.17 Other | | 0.02427 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221787 -406.87961 -406.87961 99.083859 -234.14681 -44.483314 575.8817 -406.87961 0 221800 -406.88081 -406.88081 -20.654765 -24.750711 -21.550342 -15.663241 -406.88081 0 221900 -406.88103 -406.88103 -42.794804 -73.108738 -26.9746 -28.301072 -406.88103 0 222000 -406.88105 -406.88105 -2.3787895 -2.3616842 -1.8554847 -2.9191995 -406.88105 0 222100 -406.88105 -406.88105 -0.38990433 -0.06709984 0.1049724 -1.2075855 -406.88105 0 222200 -406.88105 -406.88105 0.045426277 0.085486793 -0.073649106 0.12444114 -406.88105 0 222300 -406.88105 -406.88105 0.078345859 0.17906297 0.24079503 -0.18482042 -406.88105 0 222400 -406.88105 -406.88105 0.048994029 -0.069665242 0.2270115 -0.010364174 -406.88105 0 222500 -406.88105 -406.88105 -0.031435573 0.021769665 -0.12228134 0.006204957 -406.88105 0 222600 -406.88105 -406.88105 -1.3770128e-05 5.8795024e-05 -5.4566987e-05 -4.553842e-05 -406.88105 0 222684 -406.88105 -406.88105 -7.5748351e-05 -7.4182102e-05 -8.5158048e-05 -6.7904902e-05 -406.88105 0 Loop time of 0.442191 on 1 procs for 897 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.879612178 -406.881048698 -406.881048698 Force two-norm initial, final = 0.555886 1.13091e-07 Force max component initial, final = 0.493726 7.30175e-08 Final line search alpha, max atom move = 1 7.30175e-08 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34703 | 0.34703 | 0.34703 | 0.0 | 78.48 Neigh | 0.022794 | 0.022794 | 0.022794 | 0.0 | 5.15 Comm | 0.018075 | 0.018075 | 0.018075 | 0.0 | 4.09 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.17 Other | | 0.05338 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222684 -406.84472 -406.84472 96.278968 -124.41643 -20.580963 433.8343 -406.84472 0 222700 -406.84542 -406.84542 -0.31102334 -21.11659 -31.778807 51.962327 -406.84542 0 222800 -406.84554 -406.84554 10.445927 19.490249 0.86145405 10.986079 -406.84554 0 222900 -406.84555 -406.84555 -0.70832868 -1.4597397 1.5281775 -2.1934239 -406.84555 0 223000 -406.84555 -406.84555 0.027337898 -0.18665386 -0.10603142 0.37469898 -406.84555 0 223100 -406.84555 -406.84555 -0.012313558 -0.011653993 -0.012557293 -0.012729387 -406.84555 0 223194 -406.84555 -406.84555 -7.3634245e-05 -0.00021141262 -2.1896199e-05 1.2406079e-05 -406.84555 0 Loop time of 0.246829 on 1 procs for 510 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.844718608 -406.845547853 -406.845547853 Force two-norm initial, final = 0.40468 4.30023e-07 Force max component initial, final = 0.371994 1.81309e-07 Final line search alpha, max atom move = 1 1.81309e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19244 | 0.19244 | 0.19244 | 0.0 | 77.96 Neigh | 0.014014 | 0.014014 | 0.014014 | 0.0 | 5.68 Comm | 0.010448 | 0.010448 | 0.010448 | 0.0 | 4.23 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.05 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.18 Other | | 0.02937 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223194 -406.82634 -406.82634 66.758055 -50.108211 -4.6589652 255.04134 -406.82634 0 223200 -406.82656 -406.82656 -21.580061 -124.60915 -129.40611 189.27508 -406.82656 0 223300 -406.82665 -406.82665 3.9141275 -1.3425356 17.72702 -4.6421022 -406.82665 0 223400 -406.82665 -406.82665 -1.9068949 -3.2887863 -1.1508581 -1.2810402 -406.82665 0 223500 -406.82665 -406.82665 0.47162125 1.0427863 0.28348308 0.088594408 -406.82665 0 223600 -406.82665 -406.82665 0.0039492816 -0.023178919 -0.0013822354 0.036408999 -406.82665 0 223700 -406.82665 -406.82665 0.00011779651 -2.1560923e-05 0.00013616142 0.00023878902 -406.82665 0 223800 -406.82665 -406.82665 5.8021324e-05 5.7772719e-05 7.5875894e-05 4.041536e-05 -406.82665 0 223900 -406.82665 -406.82665 2.8136746e-08 3.2068525e-08 2.3114719e-08 2.9226996e-08 -406.82665 0 223951 -406.82665 -406.82665 3.7919903e-07 4.1609947e-07 5.3037246e-07 1.9112517e-07 -406.82665 0 Loop time of 0.351688 on 1 procs for 757 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.826342112 -406.826653897 -406.826653897 Force two-norm initial, final = 0.234253 6.01723e-10 Force max component initial, final = 0.218712 4.54854e-10 Final line search alpha, max atom move = 1 4.54854e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28126 | 0.28126 | 0.28126 | 0.0 | 79.98 Neigh | 0.011197 | 0.011197 | 0.011197 | 0.0 | 3.18 Comm | 0.014548 | 0.014548 | 0.014548 | 0.0 | 4.14 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.04 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.19 Other | | 0.04387 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223951 -406.82282 -406.82282 15.857993 -7.2975055 0.23199067 54.639494 -406.82282 0 224000 -406.82288 -406.82288 9.641949 8.2374268 17.704869 2.9835509 -406.82288 0 224100 -406.82289 -406.82289 -0.47331465 -0.34839553 -0.53890841 -0.53264002 -406.82289 0 224200 -406.82289 -406.82289 -0.75375002 -0.62595674 0.12972442 -1.7650177 -406.82289 0 224300 -406.82289 -406.82289 -0.50318112 -0.12889923 -0.42097685 -0.95966728 -406.82289 0 224400 -406.82289 -406.82289 0.22079775 0.19900567 0.24860599 0.21478158 -406.82289 0 224500 -406.82289 -406.82289 -0.032759284 -0.08256211 0.069032172 -0.084747914 -406.82289 0 224600 -406.82289 -406.82289 0.087647484 0.10855714 0.067282638 0.08710267 -406.82289 0 224700 -406.82289 -406.82289 0.0029180068 -0.00039833437 0.0052971728 0.003855182 -406.82289 0 224800 -406.82289 -406.82289 0.0026375055 0.004864223 0.0051263398 -0.0020780464 -406.82289 0 224900 -406.82289 -406.82289 4.2559496e-05 -0.00042267566 -0.00084552693 0.0013958811 -406.82289 0 225000 -406.82289 -406.82289 6.905718e-06 -9.3359948e-07 1.723411e-05 4.4166431e-06 -406.82289 0 225100 -406.82289 -406.82289 1.1849385e-08 -1.1991091e-08 5.5327089e-08 -7.7878437e-09 -406.82289 0 225175 -406.82289 -406.82289 1.4708501e-09 6.91269e-10 4.4660358e-09 -7.4475463e-10 -406.82289 0 Loop time of 0.585994 on 1 procs for 1224 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.822815312 -406.822888938 -406.822888938 Force two-norm initial, final = 0.0587834 4.24019e-12 Force max component initial, final = 0.0468598 3.83021e-12 Final line search alpha, max atom move = 1 3.83021e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47972 | 0.47972 | 0.47972 | 0.0 | 81.86 Neigh | 0.0075581 | 0.0075581 | 0.0075581 | 0.0 | 1.29 Comm | 0.023238 | 0.023238 | 0.023238 | 0.0 | 3.97 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.04 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.18 Other | | 0.07417 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 225175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225175 -406.83374 -406.83374 -41.086211 25.56268 1.8065272 -150.62784 -406.83374 0 225200 -406.83387 -406.83387 3.6479376 23.072724 20.004037 -32.132948 -406.83387 0 225300 -406.83388 -406.83388 2.6685389 0.64807719 5.5902897 1.7672497 -406.83388 0 225400 -406.83388 -406.83388 -0.58872664 0.073539189 -1.5881951 -0.25152398 -406.83388 0 225500 -406.83388 -406.83388 -0.58785766 -0.94634873 -0.13999224 -0.677232 -406.83388 0 225600 -406.83388 -406.83388 -0.034318272 -0.17371991 0.16695662 -0.096191516 -406.83388 0 225700 -406.83388 -406.83388 -0.016150311 -0.10789464 -0.031616156 0.091059857 -406.83388 0 225800 -406.83388 -406.83388 -0.12172656 -0.095942048 -0.17190706 -0.097330574 -406.83388 0 225900 -406.83388 -406.83388 -0.00087374804 -0.00047336535 0.0042335286 -0.0063814073 -406.83388 0 226000 -406.83388 -406.83388 -2.699533e-05 -1.197391e-05 -0.00019293638 0.00012392429 -406.83388 0 226100 -406.83388 -406.83388 -1.2713367e-05 1.0855426e-06 -3.1553957e-05 -7.6716857e-06 -406.83388 0 226200 -406.83388 -406.83388 -1.4132334e-07 -6.2861771e-08 -1.2493715e-07 -2.361711e-07 -406.83388 0 226300 -406.83388 -406.83388 3.0633426e-08 -9.2148476e-08 1.6501558e-07 1.903318e-08 -406.83388 0 226301 -406.83388 -406.83388 -7.8395671e-09 -1.3050036e-08 -1.0915005e-08 4.4633933e-10 -406.83388 0 Loop time of 0.517347 on 1 procs for 1126 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.833737546 -406.833884543 -406.833884543 Force two-norm initial, final = 0.139731 2.68912e-11 Force max component initial, final = 0.129183 1.11915e-11 Final line search alpha, max atom move = 1 1.11915e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42197 | 0.42197 | 0.42197 | 0.0 | 81.56 Neigh | 0.0092964 | 0.0092964 | 0.0092964 | 0.0 | 1.80 Comm | 0.020575 | 0.020575 | 0.020575 | 0.0 | 3.98 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.04 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.17 Other | | 0.0644 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 226301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226301 -406.8601 -406.8601 -77.422123 84.781586 14.059286 -331.10724 -406.8601 0 226400 -406.86061 -406.86061 -1.5448451 -0.10346006 2.4768277 -7.0079028 -406.86061 0 226500 -406.86061 -406.86061 0.17778259 1.3944808 -0.49883272 -0.36230026 -406.86061 0 226600 -406.86061 -406.86061 -0.17501114 -0.30775186 -0.09774799 -0.11953356 -406.86061 0 226700 -406.86061 -406.86061 0.0085961593 0.033751285 -0.0090196661 0.0010568594 -406.86061 0 226800 -406.86061 -406.86061 -1.9974302e-05 0.00024430237 -0.00068036676 0.00037614149 -406.86061 0 226880 -406.86061 -406.86061 1.8617804e-06 2.1104784e-06 1.4077751e-06 2.0670878e-06 -406.86061 0 Loop time of 0.284301 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.860100113 -406.860614173 -406.860614173 Force two-norm initial, final = 0.306795 2.84763e-09 Force max component initial, final = 0.283955 1.80968e-09 Final line search alpha, max atom move = 1 1.80968e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22358 | 0.22358 | 0.22358 | 0.0 | 78.64 Neigh | 0.014115 | 0.014115 | 0.014115 | 0.0 | 4.96 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 4.12 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.18 Other | | 0.03428 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 226880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226880 -406.9038 -406.9038 -94.470133 171.16724 34.706045 -489.28369 -406.9038 0 226900 -406.90478 -406.90478 -6.0405218 21.993259 8.5485262 -48.66335 -406.90478 0 227000 -406.9049 -406.9049 -7.7288496 -0.41539041 -16.314041 -6.4571179 -406.9049 0 227100 -406.9049 -406.9049 -0.028601714 0.019020599 -1.4303516 1.3255259 -406.9049 0 227200 -406.9049 -406.9049 -0.49447291 0.34437581 -0.91338647 -0.91440808 -406.9049 0 227300 -406.9049 -406.9049 -0.00026807866 0.0012277951 0.0087234378 -0.010755469 -406.9049 0 227400 -406.9049 -406.9049 0.00047262817 0.0003571638 0.00048556964 0.00057515107 -406.9049 0 227437 -406.9049 -406.9049 6.1756245e-06 2.1755804e-05 -4.8233885e-06 1.5944577e-06 -406.9049 0 Loop time of 0.284952 on 1 procs for 557 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.903796462 -406.904899428 -406.904899428 Force two-norm initial, final = 0.464177 2.4557e-08 Force max component initial, final = 0.419566 1.86518e-08 Final line search alpha, max atom move = 1 1.86518e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22153 | 0.22153 | 0.22153 | 0.0 | 77.74 Neigh | 0.016496 | 0.016496 | 0.016496 | 0.0 | 5.79 Comm | 0.011827 | 0.011827 | 0.011827 | 0.0 | 4.15 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.05 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.19 Other | | 0.03442 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227437 -406.96615 -406.96615 -81.507895 292.47834 63.023721 -600.02575 -406.96615 0 227500 -406.96775 -406.96775 -0.41377015 -1.0950449 6.5786792 -6.7249447 -406.96775 0 227600 -406.9678 -406.9678 2.7077198 4.2319335 0.9868031 2.9044229 -406.9678 0 227700 -406.9678 -406.9678 0.044682669 0.06362875 0.016769374 0.053649884 -406.9678 0 227800 -406.9678 -406.9678 0.015035085 -0.065555795 0.076206605 0.034454444 -406.9678 0 227818 -406.9678 -406.9678 0.025489516 0.064891457 -0.0040888529 0.015665944 -406.9678 0 Loop time of 0.203572 on 1 procs for 381 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.966153963 -406.967798862 -406.967798862 Force two-norm initial, final = 0.596309 5.77497e-05 Force max component initial, final = 0.514461 5.56216e-05 Final line search alpha, max atom move = 1 5.56216e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15171 | 0.15171 | 0.15171 | 0.0 | 74.52 Neigh | 0.019342 | 0.019342 | 0.019342 | 0.0 | 9.50 Comm | 0.0086806 | 0.0086806 | 0.0086806 | 0.0 | 4.26 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.19 Other | | 0.02339 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227818 -407.04664 -407.04664 -21.733281 467.52169 103.63024 -636.35177 -407.04664 0 227900 -407.04849 -407.04849 -15.26904 -29.665843 -50.639706 34.498429 -407.04849 0 228000 -407.04854 -407.04854 -2.0578514 -1.9639555 -1.9308778 -2.278721 -407.04854 0 228100 -407.04854 -407.04854 -0.012722936 0.40258225 -0.56004143 0.11929037 -407.04854 0 228200 -407.04854 -407.04854 0.016813825 0.23647011 -0.48909566 0.30306702 -407.04854 0 228284 -407.04854 -407.04854 0.0040915363 0.0038605455 0.0035505605 0.0048635029 -407.04854 0 Loop time of 0.221892 on 1 procs for 466 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.046635044 -407.048537377 -407.048537377 Force two-norm initial, final = 0.70323 6.48147e-06 Force max component initial, final = 0.545533 4.17024e-06 Final line search alpha, max atom move = 1 4.17024e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17099 | 0.17099 | 0.17099 | 0.0 | 77.06 Neigh | 0.015833 | 0.015833 | 0.015833 | 0.0 | 7.14 Comm | 0.0092978 | 0.0092978 | 0.0092978 | 0.0 | 4.19 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.17 Other | | 0.02533 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228284 -407.14385 -407.14385 75.470668 688.34487 153.30376 -615.23663 -407.14385 0 228300 -407.14549 -407.14549 -30.834681 -0.19626887 -83.893953 -8.4138219 -407.14549 0 228400 -407.14575 -407.14575 -1.7250278 -2.1982397 -1.3350001 -1.6418434 -407.14575 0 228500 -407.14576 -407.14576 -1.2344806 -2.2372955 -1.8028503 0.33670403 -407.14576 0 228600 -407.14576 -407.14576 0.0038153274 0.0067152899 0.021986015 -0.017255323 -407.14576 0 228700 -407.14576 -407.14576 0.0046912368 -0.016442412 0.01635858 0.014157542 -407.14576 0 228702 -407.14576 -407.14576 0.01395483 0.012294073 0.020369726 0.009200692 -407.14576 0 Loop time of 0.212029 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.143853027 -407.145755585 -407.145755585 Force two-norm initial, final = 0.818783 2.48478e-05 Force max component initial, final = 0.590046 1.74614e-05 Final line search alpha, max atom move = 1 1.74614e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16173 | 0.16173 | 0.16173 | 0.0 | 76.27 Neigh | 0.016351 | 0.016351 | 0.016351 | 0.0 | 7.71 Comm | 0.008894 | 0.008894 | 0.008894 | 0.0 | 4.19 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.04 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.17 Other | | 0.0246 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228702 -407.25673 -407.25673 229.30883 1009.4413 208.45659 -529.97139 -407.25673 0 228800 -407.25834 -407.25834 -18.021178 -17.180596 2.171289 -39.054227 -407.25834 0 228900 -407.25836 -407.25836 2.517607 2.768304 4.2074153 0.57710179 -407.25836 0 229000 -407.25836 -407.25836 0.015732211 -0.0021875247 0.012797922 0.036586234 -407.25836 0 229100 -407.25836 -407.25836 0.0011432102 -0.0102529 0.014513601 -0.00083107068 -407.25836 0 229200 -407.25836 -407.25836 -3.8643634e-05 -3.4104566e-05 -3.9319256e-05 -4.2507081e-05 -407.25836 0 229300 -407.25836 -407.25836 -5.9959967e-06 -4.5358052e-06 -6.1650745e-06 -7.2871103e-06 -407.25836 0 229400 -407.25836 -407.25836 8.2321085e-09 2.1685538e-08 1.288893e-08 -9.8781424e-09 -407.25836 0 229431 -407.25836 -407.25836 -4.4645697e-09 -3.1661588e-09 -3.7834415e-09 -6.4441088e-09 -407.25836 0 Loop time of 0.332059 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.256728787 -407.25835753 -407.25835753 Force two-norm initial, final = 1.00366 1.06753e-11 Force max component initial, final = 0.865257 5.52609e-12 Final line search alpha, max atom move = 1 5.52609e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26332 | 0.26332 | 0.26332 | 0.0 | 79.30 Neigh | 0.012887 | 0.012887 | 0.012887 | 0.0 | 3.88 Comm | 0.013867 | 0.013867 | 0.013867 | 0.0 | 4.18 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.19 Other | | 0.04125 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229431 -407.38162 -407.38162 464.82693 1459.8087 284.77636 -350.1043 -407.38162 0 229500 -407.38279 -407.38279 4.3010926 -0.80021856 3.1253465 10.57815 -407.38279 0 229600 -407.38281 -407.38281 3.4200351 20.62015 -7.8933149 -2.4667301 -407.38281 0 229700 -407.38281 -407.38281 -0.061508245 -0.026711954 -0.49264947 0.33483669 -407.38281 0 229800 -407.38281 -407.38281 4.0459808e-05 -0.0024176717 0.00036617667 0.0021728744 -407.38281 0 229888 -407.38281 -407.38281 2.9648664e-06 4.5170872e-06 3.0905266e-06 1.2869855e-06 -407.38281 0 Loop time of 0.222699 on 1 procs for 457 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.381617699 -407.382812333 -407.382812333 Force two-norm initial, final = 1.31369 2.98761e-08 Force max component initial, final = 1.2514 5.48154e-09 Final line search alpha, max atom move = 1 5.48154e-09 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16788 | 0.16788 | 0.16788 | 0.0 | 75.38 Neigh | 0.018438 | 0.018438 | 0.018438 | 0.0 | 8.28 Comm | 0.0095861 | 0.0095861 | 0.0095861 | 0.0 | 4.30 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.18 Other | | 0.02634 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229888 -407.50887 -407.50887 605.78787 1709.1779 316.57257 -208.38683 -407.50887 0 229900 -407.50971 -407.50971 12.238321 11.059755 11.484878 14.170331 -407.50971 0 230000 -407.50976 -407.50976 4.5435812 -10.983854 15.392976 9.221621 -407.50976 0 230100 -407.50976 -407.50976 0.013071373 0.090910391 -0.13299456 0.081298292 -407.50976 0 230200 -407.50976 -407.50976 0.0037355291 0.0025760797 0.0032866179 0.0053438897 -407.50976 0 230300 -407.50976 -407.50976 1.3477224e-06 1.9880488e-05 2.7186047e-05 -4.3023367e-05 -407.50976 0 230400 -407.50976 -407.50976 -2.4698193e-08 -3.7393763e-08 -3.2852364e-08 -3.8484534e-09 -407.50976 0 230500 -407.50976 -407.50976 -2.4891492e-09 -7.2288926e-09 -4.8841141e-09 4.6455589e-09 -407.50976 0 230538 -407.50976 -407.50976 1.3020494e-09 -2.3038805e-09 4.2747525e-09 1.9352763e-09 -407.50976 0 Loop time of 0.302073 on 1 procs for 650 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.508872091 -407.509764584 -407.509764584 Force two-norm initial, final = 1.5022 4.71637e-12 Force max component initial, final = 1.46557 3.66768e-12 Final line search alpha, max atom move = 1 3.66768e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24243 | 0.24243 | 0.24243 | 0.0 | 80.26 Neigh | 0.0084987 | 0.0084987 | 0.0084987 | 0.0 | 2.81 Comm | 0.012448 | 0.012448 | 0.012448 | 0.0 | 4.12 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.04 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.18 Other | | 0.03802 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 230538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230538 -407.62184 -407.62184 455.61305 1354.1809 273.01607 -260.35784 -407.62184 0 230600 -407.62264 -407.62264 4.2440918 4.5538765 0.14327305 8.035126 -407.62264 0 230700 -407.62265 -407.62265 -0.13829401 -0.4418964 -1.2730047 1.300019 -407.62265 0 230800 -407.62265 -407.62265 0.69021682 0.27826991 0.58928685 1.2030937 -407.62265 0 230900 -407.62265 -407.62265 0.79063862 0.90409815 0.69854284 0.76927487 -407.62265 0 231000 -407.62265 -407.62265 -0.028223133 -0.070918277 -0.0075519121 -0.0061992116 -407.62265 0 231035 -407.62265 -407.62265 -0.0851406 -0.11609935 -0.035226614 -0.10409584 -407.62265 0 Loop time of 0.253321 on 1 procs for 497 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.621841655 -407.622652316 -407.622652316 Force two-norm initial, final = 1.20799 0.000148266 Force max component initial, final = 1.16164 9.95462e-05 Final line search alpha, max atom move = 1 9.95462e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19679 | 0.19679 | 0.19679 | 0.0 | 77.68 Neigh | 0.013861 | 0.013861 | 0.013861 | 0.0 | 5.47 Comm | 0.010715 | 0.010715 | 0.010715 | 0.0 | 4.23 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.03 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.17 Other | | 0.03144 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231035 -407.71327 -407.71327 99.726607 486.21764 272.09679 -459.13461 -407.71327 0 231100 -407.7146 -407.7146 -27.940608 -30.891182 -22.794033 -30.136609 -407.7146 0 231200 -407.71463 -407.71463 3.227716 4.3870082 0.38443894 4.9117009 -407.71463 0 231300 -407.71463 -407.71463 0.82348301 0.60028888 1.6066011 0.26355905 -407.71463 0 231400 -407.71463 -407.71463 0.0034321068 0.0066301812 0.01158781 -0.0079216709 -407.71463 0 231500 -407.71463 -407.71463 -2.1425821e-05 0.00049114343 -3.5079085e-05 -0.00052034181 -407.71463 0 231580 -407.71463 -407.71463 -1.3268855e-05 -0.00015974864 6.6042693e-05 5.3899377e-05 -407.71463 0 Loop time of 0.27327 on 1 procs for 545 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 = -407.713266171 -407.714629852 -407.714629852 Force two-norm initial, final = 0.632959 1.66457e-07 Force max component initial, final = 0.417214 1.37046e-07 Final line search alpha, max atom move = 1 1.37046e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20833 | 0.20833 | 0.20833 | 0.0 | 76.24 Neigh | 0.020216 | 0.020216 | 0.020216 | 0.0 | 7.40 Comm | 0.011618 | 0.011618 | 0.011618 | 0.0 | 4.25 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.18 Other | | 0.03253 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231580 -407.7936 -407.7936 -302.53135 -534.45549 336.06872 -709.20729 -407.7936 0 231600 -407.79616 -407.79616 -233.10783 -333.23551 -194.72828 -171.35969 -407.79616 0 231700 -407.79646 -407.79646 -16.338019 -23.960959 17.652041 -42.70514 -407.79646 0 231800 -407.79649 -407.79649 -0.87288807 -0.54989414 -0.20720576 -1.8615643 -407.79649 0 231900 -407.79649 -407.79649 -0.053110561 0.079676314 0.51208546 -0.75109346 -407.79649 0 231975 -407.79649 -407.79649 0.001750949 0.049973465 0.0064128025 -0.051133421 -407.79649 0 Loop time of 0.192469 on 1 procs for 395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.793601517 -407.796491263 -407.796491263 Force two-norm initial, final = 0.837569 6.37006e-05 Force max component initial, final = 0.608579 4.38799e-05 Final line search alpha, max atom move = 1 4.38799e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1397 | 0.1397 | 0.1397 | 0.0 | 72.58 Neigh | 0.022442 | 0.022442 | 0.022442 | 0.0 | 11.66 Comm | 0.0085397 | 0.0085397 | 0.0085397 | 0.0 | 4.44 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.15 Other | | 0.02143 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231975 -407.86769 -407.86769 -572.74926 -1267.9743 399.40186 -849.67534 -407.86769 0 232000 -407.87133 -407.87133 -4.0113632 -76.533553 -61.334358 125.83382 -407.87133 0 232100 -407.87173 -407.87173 -1.6839236 -7.8064458 -9.9408982 12.695573 -407.87173 0 232200 -407.87174 -407.87174 1.2621896 1.0330769 1.4335449 1.319947 -407.87174 0 232300 -407.87174 -407.87174 -0.027966944 0.64917235 -0.11232406 -0.62074912 -407.87174 0 232400 -407.87174 -407.87174 -0.006462572 0.0096525543 -0.011271195 -0.017769075 -407.87174 0 232500 -407.87174 -407.87174 -2.972363e-05 -0.00062220944 -0.00020769069 0.00074072924 -407.87174 0 232600 -407.87174 -407.87174 1.9053231e-05 1.4211323e-05 7.6531639e-05 -3.358327e-05 -407.87174 0 232700 -407.87174 -407.87174 5.5871232e-07 -9.5403376e-06 -4.0054614e-06 1.5221936e-05 -407.87174 0 232800 -407.87174 -407.87174 -7.531584e-09 -1.4640113e-09 -1.7181165e-08 -3.9495753e-09 -407.87174 0 232855 -407.87174 -407.87174 -4.4793079e-09 -6.4113085e-09 -2.2008794e-09 -4.8257357e-09 -407.87174 0 Loop time of 0.405226 on 1 procs for 880 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.867685703 -407.871742608 -407.871742608 Force two-norm initial, final = 1.37249 7.872e-12 Force max component initial, final = 1.08779 5.50193e-12 Final line search alpha, max atom move = 1 5.50193e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31725 | 0.31725 | 0.31725 | 0.0 | 78.29 Neigh | 0.020042 | 0.020042 | 0.020042 | 0.0 | 4.95 Comm | 0.017104 | 0.017104 | 0.017104 | 0.0 | 4.22 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.05 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.18 Other | | 0.04991 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232855 -407.92371 -407.92371 -517.62405 -1382.5802 495.7183 -666.01027 -407.92371 0 232900 -407.92643 -407.92643 -34.742889 15.338398 -8.5094152 -111.05765 -407.92643 0 233000 -407.92653 -407.92653 -2.8334066 9.2133311 -35.255756 17.542205 -407.92653 0 233100 -407.92654 -407.92654 -0.54421372 -2.1382623 0.3046049 0.20101627 -407.92654 0 233200 -407.92654 -407.92654 0.29116917 0.85914696 0.27128406 -0.2569235 -407.92654 0 233300 -407.92654 -407.92654 -0.048356276 -0.13909131 -0.094315332 0.08833781 -407.92654 0 233400 -407.92654 -407.92654 -0.021809368 0.066622869 -0.056541992 -0.075508982 -407.92654 0 233500 -407.92654 -407.92654 0.1366831 0.066968197 0.1758679 0.16721321 -407.92654 0 233549 -407.92654 -407.92654 -0.0094894295 -0.046652826 -0.0039729675 0.022157505 -407.92654 0 Loop time of 0.33322 on 1 procs for 694 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.923710609 -407.926538917 -407.926538917 Force two-norm initial, final = 1.39498 5.70293e-05 Force max component initial, final = 1.18564 4.00266e-05 Final line search alpha, max atom move = 1 4.00266e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26113 | 0.26113 | 0.26113 | 0.0 | 78.37 Neigh | 0.015842 | 0.015842 | 0.015842 | 0.0 | 4.75 Comm | 0.01399 | 0.01399 | 0.01399 | 0.0 | 4.20 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.04 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.18 Other | | 0.04153 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233549 -407.94998 -407.94998 -210.18752 -1040.0031 644.55827 -235.11774 -407.94998 0 233600 -407.95108 -407.95108 4.0498125 4.8132324 4.4736815 2.8625235 -407.95108 0 233700 -407.95111 -407.95111 -0.58317858 -0.30748611 -0.31221126 -1.1298384 -407.95111 0 233800 -407.95111 -407.95111 -0.30864879 -0.90059121 1.3529509 -1.378306 -407.95111 0 233900 -407.95111 -407.95111 0.034661348 -0.047804717 0.076927004 0.074861756 -407.95111 0 234000 -407.95111 -407.95111 0.0010700754 0.0014460962 0.0061087336 -0.0043446036 -407.95111 0 234100 -407.95111 -407.95111 4.5123779e-05 -4.9752003e-05 0.00010002938 8.5093964e-05 -407.95111 0 234188 -407.95111 -407.95111 8.1835338e-05 0.00010081814 7.0007411e-05 7.468046e-05 -407.95111 0 Loop time of 0.310101 on 1 procs for 639 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.949980931 -407.951112989 -407.951112989 Force two-norm initial, final = 1.07279 1.23438e-07 Force max component initial, final = 0.891574 8.64807e-08 Final line search alpha, max atom move = 1 8.64807e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2398 | 0.2398 | 0.2398 | 0.0 | 77.33 Neigh | 0.0167 | 0.0167 | 0.0167 | 0.0 | 5.39 Comm | 0.014082 | 0.014082 | 0.014082 | 0.0 | 4.54 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.04 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.18 Other | | 0.03885 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 62 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 : 234188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234188 -407.94413 -407.94413 167.2113 -526.05899 799.21471 228.47817 -407.94413 0 234200 -407.94488 -407.94488 56.14815 90.532953 38.172764 39.738734 -407.94488 0 234300 -407.94498 -407.94498 -2.1230645 -2.2329885 -1.7486162 -2.3875889 -407.94498 0 234400 -407.94499 -407.94499 -2.4234311 0.37548827 3.992398 -11.638179 -407.94499 0 234500 -407.94499 -407.94499 0.88805989 1.3573951 0.46859014 0.83819444 -407.94499 0 234600 -407.94499 -407.94499 -0.0021282774 0.0055666068 -0.0029723368 -0.0089791023 -407.94499 0 234700 -407.94499 -407.94499 0.00072451026 0.0012647573 -0.00062649676 0.0015352702 -407.94499 0 234741 -407.94499 -407.94499 1.3368603e-05 -4.0089319e-05 0.00013929817 -5.9103046e-05 -407.94499 0 Loop time of 0.258387 on 1 procs for 553 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 = -407.944128622 -407.944988434 -407.944988434 Force two-norm initial, final = 0.849244 1.35229e-07 Force max component initial, final = 0.685071 1.19351e-07 Final line search alpha, max atom move = 1 1.19351e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19631 | 0.19631 | 0.19631 | 0.0 | 75.98 Neigh | 0.016085 | 0.016085 | 0.016085 | 0.0 | 6.23 Comm | 0.011681 | 0.011681 | 0.011681 | 0.0 | 4.52 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.04 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.18 Other | | 0.03373 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234741 -407.88694 -407.88694 514.30821 263.19095 599.23072 680.50295 -407.88694 0 234800 -407.88895 -407.88895 -37.25978 2.3428853 6.065156 -120.18738 -407.88895 0 234900 -407.889 -407.889 0.031879265 0.10044437 -0.27455342 0.26974685 -407.889 0 235000 -407.88901 -407.88901 0.054585432 0.47801708 -1.3060363 0.99177552 -407.88901 0 235100 -407.88901 -407.88901 0.0029015636 -0.0052606914 -0.0026490585 0.016614441 -407.88901 0 235200 -407.88901 -407.88901 0.00032398172 0.00043746914 0.00020923157 0.00032524445 -407.88901 0 235287 -407.88901 -407.88901 7.7888087e-08 -1.7165093e-05 1.3315991e-05 4.0827658e-06 -407.88901 0 Loop time of 0.241004 on 1 procs for 546 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.886938083 -407.889005131 -407.889005131 Force two-norm initial, final = 0.829543 1.95659e-08 Force max component initial, final = 0.583384 1.47215e-08 Final line search alpha, max atom move = 1 1.47215e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18322 | 0.18322 | 0.18322 | 0.0 | 76.02 Neigh | 0.014594 | 0.014594 | 0.014594 | 0.0 | 6.06 Comm | 0.010968 | 0.010968 | 0.010968 | 0.0 | 4.55 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.04 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.17 Other | | 0.03172 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235287 -407.84955 -407.84955 457.46847 -93.64972 853.09376 612.96136 -407.84955 0 235300 -407.85152 -407.85152 11.027084 96.76425 0.87794776 -64.560946 -407.85152 0 235400 -407.85178 -407.85178 8.3986589 18.4573 1.2289414 5.5097353 -407.85178 0 235500 -407.85179 -407.85179 -6.6225852 -8.8359065 5.9291551 -16.961004 -407.85179 0 235600 -407.85179 -407.85179 0.26128066 0.43314137 -0.20190448 0.5526051 -407.85179 0 235700 -407.85179 -407.85179 -0.0017688068 -0.0095717149 -0.027448774 0.031714068 -407.85179 0 235800 -407.85179 -407.85179 -1.4628655e-05 -3.1371214e-06 6.3703352e-05 -0.00010445219 -407.85179 0 235900 -407.85179 -407.85179 -1.004782e-07 -4.3304319e-06 4.3811096e-07 3.5908864e-06 -407.85179 0 236000 -407.85179 -407.85179 -1.3442103e-07 -3.5579267e-08 -3.1999569e-07 -4.7688141e-08 -407.85179 0 236100 -407.85179 -407.85179 2.4043458e-10 -9.5128189e-09 -2.8413989e-09 1.3075521e-08 -407.85179 0 236170 -407.85179 -407.85179 7.7326798e-10 3.3027408e-10 3.2787015e-09 -1.2891716e-09 -407.85179 0 Loop time of 0.400557 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.849547724 -407.851792736 -407.851792736 Force two-norm initial, final = 0.923257 3.34559e-12 Force max component initial, final = 0.731594 2.81133e-12 Final line search alpha, max atom move = 1 2.81133e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30971 | 0.30971 | 0.30971 | 0.0 | 77.32 Neigh | 0.020212 | 0.020212 | 0.020212 | 0.0 | 5.05 Comm | 0.017481 | 0.017481 | 0.017481 | 0.0 | 4.36 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.04 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.18 Other | | 0.05227 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236170 -407.79394 -407.79394 553.08016 47.239138 861.06704 750.93431 -407.79394 0 236200 -407.79676 -407.79676 -55.906173 -43.216416 -1.3201182 -123.18199 -407.79676 0 236300 -407.79696 -407.79696 -0.14178512 0.77397822 0.089515163 -1.2888487 -407.79696 0 236400 -407.79697 -407.79697 -2.6050213 -3.8389804 0.18600544 -4.1620889 -407.79697 0 236500 -407.79697 -407.79697 0.058704529 0.16840063 -0.079165739 0.086878697 -407.79697 0 236600 -407.79697 -407.79697 0.0013154691 0.0017411989 0.001417168 0.00078804051 -407.79697 0 236700 -407.79697 -407.79697 2.1991478e-05 2.6495029e-05 2.2876526e-05 1.660288e-05 -407.79697 0 236800 -407.79697 -407.79697 7.1776352e-08 1.2691878e-07 -1.7483962e-08 1.0589424e-07 -407.79697 0 236900 -407.79697 -407.79697 6.7178507e-08 -5.1543302e-08 3.7156426e-08 2.159224e-07 -407.79697 0 236982 -407.79697 -407.79697 3.4109688e-10 1.2070239e-09 -2.5578027e-09 2.3740694e-09 -407.79697 0 Loop time of 0.373976 on 1 procs for 812 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.793940277 -407.796969416 -407.796969416 Force two-norm initial, final = 1.00397 3.49399e-12 Force max component initial, final = 0.738675 2.19423e-12 Final line search alpha, max atom move = 1 2.19423e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.288 | 0.288 | 0.288 | 0.0 | 77.01 Neigh | 0.02033 | 0.02033 | 0.02033 | 0.0 | 5.44 Comm | 0.01653 | 0.01653 | 0.01653 | 0.0 | 4.42 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.04 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.19 Other | | 0.04828 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9357 Ave neighs/atom = 80.6638 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236982 -407.73106 -407.73106 394.08748 -155.72181 694.89075 643.09349 -407.73106 0 237000 -407.73309 -407.73309 -133.36861 -80.796154 -270.88512 -48.42456 -407.73309 0 237100 -407.73341 -407.73341 4.5456693 7.6037139 4.1406173 1.8926767 -407.73341 0 237200 -407.73342 -407.73342 -1.446895 -2.618452 -0.34742692 -1.374806 -407.73342 0 237300 -407.73342 -407.73342 -0.1227755 -0.16046293 -0.079303533 -0.12856002 -407.73342 0 237400 -407.73342 -407.73342 0.003093058 0.0018520303 0.0032314002 0.0041957437 -407.73342 0 237500 -407.73342 -407.73342 0.00034263396 0.00033213774 0.00065795002 3.7814108e-05 -407.73342 0 237600 -407.73342 -407.73342 4.9238953e-07 3.4138101e-06 -1.2191724e-08 -1.9244498e-06 -407.73342 0 237700 -407.73342 -407.73342 -3.6321749e-08 -3.7481481e-08 -4.7354682e-08 -2.4129086e-08 -407.73342 0 237800 -407.73342 -407.73342 4.782744e-10 7.7578405e-09 -5.4266766e-09 -8.9634067e-10 -407.73342 0 237810 -407.73342 -407.73342 1.8467643e-10 4.8194845e-09 -1.2380176e-09 -3.0274376e-09 -407.73342 0 Loop time of 0.366293 on 1 procs for 828 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.731062806 -407.733418254 -407.733418254 Force two-norm initial, final = 0.843484 5.76524e-12 Force max component initial, final = 0.59637 4.13867e-12 Final line search alpha, max atom move = 1 4.13867e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2825 | 0.2825 | 0.2825 | 0.0 | 77.12 Neigh | 0.019613 | 0.019613 | 0.019613 | 0.0 | 5.35 Comm | 0.016243 | 0.016243 | 0.016243 | 0.0 | 4.43 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.05 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.19 Other | | 0.04707 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9357 Ave neighs/atom = 80.6638 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237810 -407.66991 -407.66991 40.735013 -498.79658 299.26909 321.73253 -407.66991 0 237900 -407.6708 -407.6708 2.4203365 1.7074515 1.8740008 3.6795573 -407.6708 0 238000 -407.67081 -407.67081 -0.51134255 -0.077160197 0.29279566 -1.7496631 -407.67081 0 238100 -407.67082 -407.67082 -0.5659623 -0.16009183 -2.5595631 1.021768 -407.67082 0 238200 -407.67082 -407.67082 0.045518763 0.29179052 -0.096030962 -0.059203272 -407.67082 0 238300 -407.67082 -407.67082 0.012752661 -0.00057368678 0.015134671 0.023696998 -407.67082 0 238338 -407.67082 -407.67082 0.00096985079 0.0040940444 0.00090878624 -0.0020932783 -407.67082 0 Loop time of 0.246511 on 1 procs for 528 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.669906677 -407.67081592 -407.67081592 Force two-norm initial, final = 0.580735 5.41421e-06 Force max component initial, final = 0.428219 3.51622e-06 Final line search alpha, max atom move = 1 3.51622e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18751 | 0.18751 | 0.18751 | 0.0 | 76.07 Neigh | 0.016425 | 0.016425 | 0.016425 | 0.0 | 6.66 Comm | 0.011173 | 0.011173 | 0.011173 | 0.0 | 4.53 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.04 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.18 Other | | 0.03088 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238338 -407.61698 -407.61698 -261.3199 -702.01681 -111.37172 29.42883 -407.61698 0 238400 -407.61716 -407.61716 1.128104 -5.2975171 14.011446 -5.3296169 -407.61716 0 238500 -407.61716 -407.61716 0.9511439 1.3768591 0.13652513 1.3400475 -407.61716 0 238600 -407.61716 -407.61716 -0.41190622 0.19846702 -0.70499972 -0.72918597 -407.61716 0 238700 -407.61716 -407.61716 0.059414955 0.073054626 0.074825119 0.030365119 -407.61716 0 238800 -407.61716 -407.61716 -0.01945366 -0.020226498 -0.015425501 -0.02270898 -407.61716 0 238900 -407.61716 -407.61716 -0.017101068 -0.0063996962 -0.03462946 -0.010274049 -407.61716 0 239000 -407.61716 -407.61716 -0.0047983723 0.014623832 0.0084555511 -0.0374745 -407.61716 0 239086 -407.61716 -407.61716 -1.0409175e-06 0.00015302638 0.00011138257 -0.0002675317 -407.61716 0 Loop time of 0.313392 on 1 procs for 748 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.616982789 -407.61715975 -407.61715975 Force two-norm initial, final = 0.611621 5.23611e-07 Force max component initial, final = 0.602726 2.29628e-07 Final line search alpha, max atom move = 1 2.29628e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2516 | 0.2516 | 0.2516 | 0.0 | 80.28 Neigh | 0.0066788 | 0.0066788 | 0.0066788 | 0.0 | 2.13 Comm | 0.01341 | 0.01341 | 0.01341 | 0.0 | 4.28 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.04 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.20 Other | | 0.04097 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239086 -407.57575 -407.57575 -352.16499 -668.43869 -310.60507 -77.451215 -407.57575 0 239100 -407.57588 -407.57588 -40.656632 -80.364537 -0.81938195 -40.785977 -407.57588 0 239200 -407.57589 -407.57589 0.34650679 1.5273715 -0.77255229 0.28470115 -407.57589 0 239300 -407.57589 -407.57589 0.31055665 0.19885832 0.68003946 0.052772186 -407.57589 0 239400 -407.57589 -407.57589 0.062532852 0.16312914 0.16470732 -0.1402379 -407.57589 0 239500 -407.57589 -407.57589 -0.0033881322 -0.012393926 -0.0063935968 0.0086231262 -407.57589 0 239600 -407.57589 -407.57589 -0.0017361267 0.00060867029 0.0027353255 -0.0085523758 -407.57589 0 239700 -407.57589 -407.57589 0.0017943353 0.0021952812 -0.0055002415 0.0086879661 -407.57589 0 239800 -407.57589 -407.57589 2.2816858e-06 0.00041127631 -6.7409347e-05 -0.00033702191 -407.57589 0 239885 -407.57589 -407.57589 -9.6297413e-09 2.5600051e-08 -7.0866696e-08 1.6377421e-08 -407.57589 0 Loop time of 0.359705 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.575752961 -407.575889887 -407.575889887 Force two-norm initial, final = 0.636837 9.64105e-11 Force max component initial, final = 0.5738 6.08195e-11 Final line search alpha, max atom move = 1 6.08195e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29014 | 0.29014 | 0.29014 | 0.0 | 80.66 Neigh | 0.0047483 | 0.0047483 | 0.0047483 | 0.0 | 1.32 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 4.20 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.19 Other | | 0.04889 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 239885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239885 -407.54754 -407.54754 -267.44073 -471.74943 -284.23281 -46.339934 -407.54754 0 239900 -407.54763 -407.54763 0.80855214 1.4456733 -4.7749251 5.7549083 -407.54763 0 240000 -407.54764 -407.54764 1.442894 3.6124096 3.7052684 -2.9889959 -407.54764 0 240100 -407.54764 -407.54764 0.69336072 2.1959951 0.11343072 -0.22934366 -407.54764 0 240200 -407.54764 -407.54764 -0.33209446 -0.10725161 -0.51530976 -0.37372203 -407.54764 0 240300 -407.54764 -407.54764 0.29764118 0.035645818 0.23943618 0.61784155 -407.54764 0 240400 -407.54764 -407.54764 -0.10155311 -0.088574334 -0.1046636 -0.11142138 -407.54764 0 240500 -407.54764 -407.54764 -0.030869201 -0.089963834 -0.039207186 0.036563417 -407.54764 0 240600 -407.54764 -407.54764 -0.0057940537 -0.054154701 -0.02809501 0.06486755 -407.54764 0 240700 -407.54764 -407.54764 5.5927858e-05 -4.1435004e-05 -0.00011706426 0.00032628284 -407.54764 0 240800 -407.54764 -407.54764 1.4578248e-07 3.0045332e-06 -3.3175951e-07 -2.2354262e-06 -407.54764 0 240900 -407.54764 -407.54764 -4.5999621e-09 -2.0377035e-08 -1.2128628e-08 1.8705777e-08 -407.54764 0 241000 -407.54764 -407.54764 -4.5532036e-09 -1.3929048e-08 4.5233202e-09 -4.2538831e-09 -407.54764 0 241046 -407.54764 -407.54764 -1.4761679e-09 -3.8277655e-09 -9.4279505e-10 3.4205676e-10 -407.54764 0 Loop time of 0.497329 on 1 procs for 1161 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.547544427 -407.547641229 -407.547641229 Force two-norm initial, final = 0.475165 4.39854e-12 Force max component initial, final = 0.404859 3.28508e-12 Final line search alpha, max atom move = 1 3.28508e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40446 | 0.40446 | 0.40446 | 0.0 | 81.33 Neigh | 0.0029566 | 0.0029566 | 0.0029566 | 0.0 | 0.59 Comm | 0.021354 | 0.021354 | 0.021354 | 0.0 | 4.29 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.04 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.20 Other | | 0.06736 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 241046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241046 -407.53421 -407.53421 -93.425619 -204.4383 -127.71131 51.872755 -407.53421 0 241100 -407.53424 -407.53424 2.7654651 -0.75232432 3.9575917 5.0911277 -407.53424 0 241200 -407.53424 -407.53424 -1.3046968 -1.4937499 -1.6654431 -0.75489745 -407.53424 0 241300 -407.53424 -407.53424 -0.097464561 0.025857129 -0.4460323 0.12778149 -407.53424 0 241400 -407.53424 -407.53424 -0.00094654391 -0.0014606284 -0.00081731324 -0.00056169012 -407.53424 0 241500 -407.53424 -407.53424 2.3832066e-05 6.6571654e-05 -1.6532817e-05 2.145736e-05 -407.53424 0 241571 -407.53424 -407.53424 -1.2507884e-09 8.4170721e-08 -9.6932102e-08 9.009016e-09 -407.53424 0 Loop time of 0.233574 on 1 procs for 525 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.53421198 -407.53423862 -407.53423862 Force two-norm initial, final = 0.212013 1.67575e-10 Force max component initial, final = 0.175418 8.31702e-11 Final line search alpha, max atom move = 1 8.31702e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18725 | 0.18725 | 0.18725 | 0.0 | 80.17 Neigh | 0.0042408 | 0.0042408 | 0.0042408 | 0.0 | 1.82 Comm | 0.010021 | 0.010021 | 0.010021 | 0.0 | 4.29 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.18 Other | | 0.03156 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 241571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241571 -407.5377 -407.5377 75.818823 65.824418 40.69212 120.93993 -407.5377 0 241600 -407.53772 -407.53772 -3.7501352 -3.1241225 -19.766667 11.640384 -407.53772 0 241700 -407.53772 -407.53772 0.35415064 0.076584142 0.71203242 0.27383535 -407.53772 0 241800 -407.53772 -407.53772 -0.14508473 -0.027739478 -0.11126989 -0.29624481 -407.53772 0 241900 -407.53772 -407.53772 -0.24728745 -0.27669535 -0.5351132 0.069946198 -407.53772 0 241903 -407.53772 -407.53772 0.058029097 0.028247409 0.12853462 0.017305261 -407.53772 0 Loop time of 0.144816 on 1 procs for 332 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.53769641 -407.537724415 -407.537724415 Force two-norm initial, final = 0.124049 0.000154513 Force max component initial, final = 0.103766 0.000110288 Final line search alpha, max atom move = 1 0.000110288 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11418 | 0.11418 | 0.11418 | 0.0 | 78.84 Neigh | 0.0056036 | 0.0056036 | 0.0056036 | 0.0 | 3.87 Comm | 0.0062451 | 0.0062451 | 0.0062451 | 0.0 | 4.31 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.05 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.20 Other | | 0.01844 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 241903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241903 -407.55742 -407.55742 241.42868 333.58873 208.53883 182.15847 -407.55742 0 242000 -407.55752 -407.55752 -2.3218821 3.0600267 -2.6141425 -7.4115306 -407.55752 0 242100 -407.55752 -407.55752 0.35643895 0.75214432 -0.13655066 0.4537232 -407.55752 0 242200 -407.55752 -407.55752 -0.11960718 -0.17239953 0.061597349 -0.24801935 -407.55752 0 242300 -407.55752 -407.55752 0.00056939013 0.0041318403 0.00031972939 -0.0027433993 -407.55752 0 242363 -407.55752 -407.55752 -0.0023440699 -0.0047810703 -0.01283823 0.010587091 -407.55752 0 Loop time of 0.212507 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.557421671 -407.557521128 -407.557521128 Force two-norm initial, final = 0.37318 1.52795e-05 Force max component initial, final = 0.286231 1.10172e-05 Final line search alpha, max atom move = 1 1.10172e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16645 | 0.16645 | 0.16645 | 0.0 | 78.33 Neigh | 0.0080585 | 0.0080585 | 0.0080585 | 0.0 | 3.79 Comm | 0.0095334 | 0.0095334 | 0.0095334 | 0.0 | 4.49 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.04 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.19 Other | | 0.02797 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242363 -407.59105 -407.59105 377.24313 577.85761 321.55232 232.31945 -407.59105 0 242400 -407.59124 -407.59124 17.509423 31.51287 -11.272563 32.287962 -407.59124 0 242500 -407.59125 -407.59125 0.45697164 -0.73158903 0.53516984 1.5673341 -407.59125 0 242600 -407.59125 -407.59125 0.24203778 -0.09559167 0.010062961 0.81164204 -407.59125 0 242700 -407.59125 -407.59125 0.078745618 0.1420785 -0.022587308 0.11674567 -407.59125 0 242800 -407.59125 -407.59125 0.0021153524 0.0076508023 0.0014562628 -0.002761008 -407.59125 0 242900 -407.59125 -407.59125 -0.011307108 -0.018050962 0.011415343 -0.027285704 -407.59125 0 242966 -407.59125 -407.59125 7.2941099e-05 0.00027719204 0.00023476413 -0.00029313287 -407.59125 0 Loop time of 0.282156 on 1 procs for 603 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.591047671 -407.591251376 -407.591251376 Force two-norm initial, final = 0.602929 9.88128e-07 Force max component initial, final = 0.495902 2.51629e-07 Final line search alpha, max atom move = 1 2.51629e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22172 | 0.22172 | 0.22172 | 0.0 | 78.58 Neigh | 0.010353 | 0.010353 | 0.010353 | 0.0 | 3.67 Comm | 0.012185 | 0.012185 | 0.012185 | 0.0 | 4.32 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.04 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.18 Other | | 0.03726 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242966 -407.63763 -407.63763 387.03394 715.24464 261.65454 184.20266 -407.63763 0 243000 -407.63782 -407.63782 5.6092364 2.1969941 6.7431132 7.887602 -407.63782 0 243100 -407.63783 -407.63783 -1.3941974 -0.8883189 -0.8005343 -2.4937391 -407.63783 0 243200 -407.63783 -407.63783 -0.0044289213 -0.52591278 0.18278999 0.32983603 -407.63783 0 243300 -407.63783 -407.63783 0.14874733 0.16540398 0.0641469 0.2166911 -407.63783 0 243378 -407.63783 -407.63783 -0.0093310486 -0.043192989 -0.013393144 0.028592987 -407.63783 0 Loop time of 0.198185 on 1 procs for 412 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.637628556 -407.637830296 -407.637830296 Force two-norm initial, final = 0.673502 4.6204e-05 Force max component initial, final = 0.613961 3.70735e-05 Final line search alpha, max atom move = 1 3.70735e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15334 | 0.15334 | 0.15334 | 0.0 | 77.37 Neigh | 0.0098977 | 0.0098977 | 0.0098977 | 0.0 | 4.99 Comm | 0.0087073 | 0.0087073 | 0.0087073 | 0.0 | 4.39 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.19 Other | | 0.02579 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243378 -407.69478 -407.69478 159.3564 596.94043 -59.979471 -58.891761 -407.69478 0 243400 -407.69509 -407.69509 -4.9423077 -8.1484441 -2.4347091 -4.2437699 -407.69509 0 243500 -407.6951 -407.6951 4.4690244 3.8363884 -0.20879007 9.7794749 -407.6951 0 243600 -407.69511 -407.69511 0.40352689 0.26236397 0.45606381 0.4921529 -407.69511 0 243700 -407.69511 -407.69511 -0.25626193 -0.29298055 -0.28616023 -0.18964502 -407.69511 0 243800 -407.69511 -407.69511 -0.074181483 -0.086410948 -0.048511655 -0.087621847 -407.69511 0 243899 -407.69511 -407.69511 0.065291616 0.10946215 0.0034181167 0.082994578 -407.69511 0 Loop time of 0.235998 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.694777455 -407.69510671 -407.69510671 Force two-norm initial, final = 0.52141 0.000124042 Force max component initial, final = 0.512544 9.39627e-05 Final line search alpha, max atom move = 1 9.39627e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18688 | 0.18688 | 0.18688 | 0.0 | 79.19 Neigh | 0.0072002 | 0.0072002 | 0.0072002 | 0.0 | 3.05 Comm | 0.010109 | 0.010109 | 0.010109 | 0.0 | 4.28 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.04 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.17 Other | | 0.03131 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 243899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243899 -407.75544 -407.75544 -241.22985 240.13568 -528.45154 -435.3737 -407.75544 0 243900 -407.75554 -407.75554 178.88665 403.98886 -9.991858 142.66296 -407.75554 0 244000 -407.75675 -407.75675 -6.1256032 -8.512071 -6.3536183 -3.5111201 -407.75675 0 244100 -407.75676 -407.75676 -1.4735093 -3.996348 -5.0117795 4.5875996 -407.75676 0 244200 -407.75676 -407.75676 -0.41101143 -0.73687987 -0.44779718 -0.048357241 -407.75676 0 244300 -407.75676 -407.75676 -0.0092540278 -0.0044291408 -0.0087481712 -0.014584771 -407.75676 0 244400 -407.75676 -407.75676 -0.00089957486 -0.00085527481 -0.00081819437 -0.0010252554 -407.75676 0 244500 -407.75676 -407.75676 5.4036671e-06 4.5280832e-06 2.7257219e-05 -1.5574301e-05 -407.75676 0 244600 -407.75676 -407.75676 -3.537541e-08 5.8745424e-07 -1.127356e-06 4.3377556e-07 -407.75676 0 244700 -407.75676 -407.75676 -3.0369426e-08 -8.8182912e-08 3.8873195e-09 -6.8126854e-09 -407.75676 0 244788 -407.75676 -407.75676 4.2358531e-10 -9.6365265e-11 7.2453641e-10 6.4258479e-10 -407.75676 0 Loop time of 0.407017 on 1 procs for 889 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.755437942 -407.756760042 -407.756760042 Force two-norm initial, final = 0.640093 2.32318e-12 Force max component initial, final = 0.453783 8.16909e-13 Final line search alpha, max atom move = 1 8.16909e-13 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3223 | 0.3223 | 0.3223 | 0.0 | 79.18 Neigh | 0.01343 | 0.01343 | 0.01343 | 0.0 | 3.30 Comm | 0.017276 | 0.017276 | 0.017276 | 0.0 | 4.24 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.04 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.18 Other | | 0.05311 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244788 -407.81076 -407.81076 -531.59979 -61.709863 -843.15132 -689.93819 -407.81076 0 244800 -407.81289 -407.81289 -322.17635 -298.8404 -511.33363 -156.355 -407.81289 0 244900 -407.81319 -407.81319 1.7182011 0.1329058 10.523412 -5.5017142 -407.81319 0 245000 -407.81319 -407.81319 -0.068768314 1.5530954 -0.67303529 -1.086365 -407.81319 0 245100 -407.81319 -407.81319 0.58802771 1.5897806 0.42193578 -0.24763326 -407.81319 0 245200 -407.81319 -407.81319 -0.10816595 -0.032760054 -0.26247238 -0.029265418 -407.81319 0 245300 -407.81319 -407.81319 -0.1624279 -0.16082963 -0.18506754 -0.14138652 -407.81319 0 245400 -407.81319 -407.81319 -0.13556667 -0.072307652 -0.17780242 -0.15658993 -407.81319 0 245500 -407.81319 -407.81319 -0.033928146 0.006291758 -0.051894631 -0.056181566 -407.81319 0 245600 -407.81319 -407.81319 0.00063300636 -0.0014708054 0.0052500603 -0.0018802358 -407.81319 0 245700 -407.81319 -407.81319 6.8594315e-05 0.00026157473 0.00017992375 -0.00023571554 -407.81319 0 245773 -407.81319 -407.81319 -3.2898024e-07 -1.7399426e-06 -1.6692512e-06 2.4222531e-06 -407.81319 0 Loop time of 0.450688 on 1 procs for 985 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.810760403 -407.813188946 -407.813188946 Force two-norm initial, final = 0.958135 5.47521e-09 Force max component initial, final = 0.723896 2.07916e-09 Final line search alpha, max atom move = 1 2.07916e-09 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35623 | 0.35623 | 0.35623 | 0.0 | 79.04 Neigh | 0.01469 | 0.01469 | 0.01469 | 0.0 | 3.26 Comm | 0.019146 | 0.019146 | 0.019146 | 0.0 | 4.25 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.04 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.18 Other | | 0.05962 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245773 -407.85389 -407.85389 -547.67316 -63.751594 -894.6383 -684.62958 -407.85389 0 245800 -407.85609 -407.85609 4.6725177 119.91685 1.2156068 -107.1149 -407.85609 0 245900 -407.85621 -407.85621 -1.3470754 -4.3817534 -5.5554928 5.89602 -407.85621 0 246000 -407.85622 -407.85622 0.29536279 0.44041131 0.41291689 0.032760165 -407.85622 0 246100 -407.85622 -407.85622 -0.30053427 -0.883537 -0.23901821 0.22095241 -407.85622 0 246200 -407.85622 -407.85622 0.064189021 0.079608049 0.35134951 -0.2383905 -407.85622 0 246300 -407.85622 -407.85622 -0.0012341783 -0.0021968942 0.001352025 -0.0028576656 -407.85622 0 246319 -407.85622 -407.85622 -0.0046414377 -0.0065000871 -0.0038109549 -0.0036132712 -407.85622 0 Loop time of 0.258425 on 1 procs for 546 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 = -407.853886183 -407.856215959 -407.856215959 Force two-norm initial, final = 0.988025 8.45874e-06 Force max component initial, final = 0.767832 5.57559e-06 Final line search alpha, max atom move = 1 5.57559e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19563 | 0.19563 | 0.19563 | 0.0 | 75.70 Neigh | 0.018927 | 0.018927 | 0.018927 | 0.0 | 7.32 Comm | 0.011344 | 0.011344 | 0.011344 | 0.0 | 4.39 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.06 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.17 Other | | 0.03192 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246319 -407.87821 -407.87821 -354.80267 254.63356 -831.0072 -488.03436 -407.87821 0 246400 -407.87954 -407.87954 9.6210663 0.23107316 29.76319 -1.131064 -407.87954 0 246500 -407.87956 -407.87956 1.9597403 3.6960803 0.89994277 1.2831978 -407.87956 0 246600 -407.87956 -407.87956 0.98012736 0.30072183 0.70985943 1.9298008 -407.87956 0 246700 -407.87956 -407.87956 -0.94563943 -1.239443 -1.17562 -0.42185525 -407.87956 0 246800 -407.87956 -407.87956 -0.17816315 -0.058801464 -0.3266185 -0.14906949 -407.87956 0 246900 -407.87956 -407.87956 -0.32570462 -0.29997818 -0.27505014 -0.40208555 -407.87956 0 247000 -407.87956 -407.87956 -0.41109467 -0.11005901 -0.58758103 -0.53564396 -407.87956 0 247100 -407.87956 -407.87956 -0.013478805 -0.015246047 -0.020267322 -0.0049230459 -407.87956 0 247200 -407.87956 -407.87956 0.00047246331 0.000546892 0.00038386282 0.00048663512 -407.87956 0 247258 -407.87956 -407.87956 -0.00075001444 -0.0012442771 -0.0012485121 0.00024274586 -407.87956 0 Loop time of 0.411699 on 1 procs for 939 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.878206334 -407.879558377 -407.879558377 Force two-norm initial, final = 0.866731 1.5308e-06 Force max component initial, final = 0.712968 1.07148e-06 Final line search alpha, max atom move = 1 1.07148e-06 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32628 | 0.32628 | 0.32628 | 0.0 | 79.25 Neigh | 0.012623 | 0.012623 | 0.012623 | 0.0 | 3.07 Comm | 0.018103 | 0.018103 | 0.018103 | 0.0 | 4.40 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.04 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.20 Other | | 0.05369 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247258 -407.87769 -407.87769 -75.973836 716.31394 -744.04339 -200.19206 -407.87769 0 247300 -407.87833 -407.87833 -9.8259031 -16.201191 -17.310256 4.0337379 -407.87833 0 247400 -407.87834 -407.87834 0.82377942 -1.8214568 -0.56198557 4.8547806 -407.87834 0 247500 -407.87834 -407.87834 0.068456439 -0.55980696 0.35348316 0.41169312 -407.87834 0 247600 -407.87834 -407.87834 0.0060341951 0.0130756 0.25788364 -0.25285665 -407.87834 0 247662 -407.87834 -407.87834 0.0082839423 -0.036985233 0.040178734 0.021658327 -407.87834 0 Loop time of 0.18875 on 1 procs for 404 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.877688541 -407.878342565 -407.878342565 Force two-norm initial, final = 0.905098 6.73059e-05 Force max component initial, final = 0.63821 3.4482e-05 Final line search alpha, max atom move = 1 3.4482e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15083 | 0.15083 | 0.15083 | 0.0 | 79.91 Neigh | 0.0065629 | 0.0065629 | 0.0065629 | 0.0 | 3.48 Comm | 0.0078139 | 0.0078139 | 0.0078139 | 0.0 | 4.14 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.04 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.19 Other | | 0.02311 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247662 -407.84903 -407.84903 243.04463 1167.9531 -621.88089 183.06165 -407.84903 0 247700 -407.85014 -407.85014 -10.100049 -16.475658 23.176292 -37.000782 -407.85014 0 247800 -407.85016 -407.85016 1.7711163 1.370925 -0.15565753 4.0980814 -407.85016 0 247900 -407.85016 -407.85016 0.011890732 0.1082654 0.43188201 -0.50447521 -407.85016 0 248000 -407.85016 -407.85016 0.22051766 -0.1951912 -0.095434548 0.95217872 -407.85016 0 248037 -407.85016 -407.85016 0.0075315451 -0.0202195 0.076909503 -0.034095369 -407.85016 0 Loop time of 0.192473 on 1 procs for 375 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.849027936 -407.850163689 -407.850163689 Force two-norm initial, final = 1.15016 7.47224e-05 Force max component initial, final = 1.00176 6.60175e-05 Final line search alpha, max atom move = 1 6.60175e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1483 | 0.1483 | 0.1483 | 0.0 | 77.05 Neigh | 0.011808 | 0.011808 | 0.011808 | 0.0 | 6.13 Comm | 0.008194 | 0.008194 | 0.008194 | 0.0 | 4.26 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.16 Other | | 0.02379 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248037 -407.79748 -407.79748 382.43111 1206.3367 -511.84134 452.79795 -407.79748 0 248100 -407.79934 -407.79934 -1.804614 1.947663 -10.450617 3.0891115 -407.79934 0 248200 -407.79936 -407.79936 0.91570487 -3.9550174 4.4465014 2.2556306 -407.79936 0 248300 -407.79936 -407.79936 0.64430685 0.1136705 1.5055069 0.31374318 -407.79936 0 248400 -407.79936 -407.79936 -0.18119355 -0.080525711 -0.18897 -0.27408494 -407.79936 0 248500 -407.79936 -407.79936 -0.0040394686 -0.0048441701 -0.016564249 0.0092900135 -407.79936 0 248600 -407.79936 -407.79936 -1.991516e-05 0.0034681478 -0.0010196984 -0.0025081949 -407.79936 0 248700 -407.79936 -407.79936 -5.0512493e-06 -0.00015403604 8.5795391e-05 5.30869e-05 -407.79936 0 248800 -407.79936 -407.79936 1.1088682e-07 -2.0906804e-07 3.5342279e-07 1.8830572e-07 -407.79936 0 248856 -407.79936 -407.79936 3.8115167e-09 3.869979e-10 -1.7541382e-09 1.280169e-08 -407.79936 0 Loop time of 0.383613 on 1 procs for 819 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.79748373 -407.799360168 -407.799360168 Force two-norm initial, final = 1.19887 1.74201e-11 Force max component initial, final = 1.03484 1.0984e-11 Final line search alpha, max atom move = 1 1.0984e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30404 | 0.30404 | 0.30404 | 0.0 | 79.26 Neigh | 0.015841 | 0.015841 | 0.015841 | 0.0 | 4.13 Comm | 0.01573 | 0.01573 | 0.01573 | 0.0 | 4.10 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.04 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.18 Other | | 0.04718 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248856 -407.73632 -407.73632 274.60951 777.67697 -439.01423 485.16579 -407.73632 0 248900 -407.7381 -407.7381 -3.4792026 5.1134247 17.370239 -32.921271 -407.7381 0 249000 -407.73814 -407.73814 -1.6393581 0.71789431 -1.3350685 -4.3009003 -407.73814 0 249100 -407.73814 -407.73814 -0.062868167 -0.053487387 -0.070701713 -0.064415399 -407.73814 0 249200 -407.73814 -407.73814 0.013387568 -0.019937073 0.029070727 0.03102905 -407.73814 0 249300 -407.73814 -407.73814 -5.3592194e-05 -0.00081349976 0.00052076975 0.00013195343 -407.73814 0 249362 -407.73814 -407.73814 -5.9528298e-07 2.283669e-06 -4.2041749e-06 1.3465694e-07 -407.73814 0 Loop time of 0.272478 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.73632063 -407.738144049 -407.738144049 Force two-norm initial, final = 0.886922 1.31977e-08 Force max component initial, final = 0.667294 3.6098e-09 Final line search alpha, max atom move = 1 3.6098e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20693 | 0.20693 | 0.20693 | 0.0 | 75.94 Neigh | 0.01966 | 0.01966 | 0.01966 | 0.0 | 7.22 Comm | 0.011595 | 0.011595 | 0.011595 | 0.0 | 4.26 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.04 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.17 Other | | 0.03372 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249362 -407.67043 -407.67043 -0.39496769 6.9802359 -351.97488 343.80974 -407.67043 0 249400 -407.67134 -407.67134 -42.953386 -37.964135 -15.459499 -75.436525 -407.67134 0 249500 -407.67138 -407.67138 -1.0705471 -2.2372295 -0.98919645 0.01478481 -407.67138 0 249600 -407.67138 -407.67138 -0.045845562 2.2497291 -1.7253546 -0.66191111 -407.67138 0 249700 -407.67138 -407.67138 -0.043748871 -0.030607481 -0.069964281 -0.030674851 -407.67138 0 249778 -407.67138 -407.67138 -0.00026399967 0.0044751064 -0.003313785 -0.0019533204 -407.67138 0 Loop time of 0.202379 on 1 procs for 416 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.67043033 -407.671376583 -407.671376583 Force two-norm initial, final = 0.440743 5.50424e-06 Force max component initial, final = 0.302079 3.84054e-06 Final line search alpha, max atom move = 1 3.84054e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15777 | 0.15777 | 0.15777 | 0.0 | 77.96 Neigh | 0.011064 | 0.011064 | 0.011064 | 0.0 | 5.47 Comm | 0.0084393 | 0.0084393 | 0.0084393 | 0.0 | 4.17 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.04 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.18 Other | | 0.02466 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249778 -407.58515 -407.58515 -326.24457 -873.08169 -283.60108 177.94906 -407.58515 0 249800 -407.58562 -407.58562 -7.9105284 3.6304179 -5.5114171 -21.850586 -407.58562 0 249900 -407.58563 -407.58563 0.0048727166 0.52585622 1.7686101 -2.2798482 -407.58563 0 250000 -407.58563 -407.58563 -0.21328993 -0.36141228 -0.15105098 -0.12740653 -407.58563 0 250100 -407.58563 -407.58563 0.096436435 0.16978008 0.10998545 0.0095437769 -407.58563 0 250119 -407.58563 -407.58563 -0.001790609 -0.00092947937 -0.0052359025 0.00079355471 -407.58563 0 Loop time of 0.150354 on 1 procs for 341 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.58515411 -407.58563148 -407.58563148 Force two-norm initial, final = 0.806155 1.72176e-05 Force max component initial, final = 0.749316 4.58918e-06 Final line search alpha, max atom move = 1 4.58918e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11939 | 0.11939 | 0.11939 | 0.0 | 79.40 Neigh | 0.0061038 | 0.0061038 | 0.0061038 | 0.0 | 4.06 Comm | 0.0062311 | 0.0062311 | 0.0062311 | 0.0 | 4.14 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.04 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.20 Other | | 0.01828 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250119 -407.47402 -407.47402 -539.63395 -1433.0872 -300.14218 114.32752 -407.47402 0 250200 -407.47463 -407.47463 -0.42631827 -1.7326382 1.840659 -1.3869756 -407.47463 0 250300 -407.47463 -407.47463 -0.23454098 -0.084430142 -0.44829676 -0.17089604 -407.47463 0 250400 -407.47463 -407.47463 -0.039504894 -0.082952301 -0.0040778124 -0.031484567 -407.47463 0 250500 -407.47463 -407.47463 -0.0085138377 -0.083965888 0.01946614 0.038958235 -407.47463 0 250518 -407.47463 -407.47463 -0.0018937733 0.0016518475 -0.007540549 0.00020738153 -407.47463 0 Loop time of 0.178323 on 1 procs for 399 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.474018824 -407.474627571 -407.474627571 Force two-norm initial, final = 1.26133 1.66338e-05 Force max component initial, final = 1.22966 6.46677e-06 Final line search alpha, max atom move = 1 6.46677e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1425 | 0.1425 | 0.1425 | 0.0 | 79.91 Neigh | 0.0060155 | 0.0060155 | 0.0060155 | 0.0 | 3.37 Comm | 0.0073314 | 0.0073314 | 0.0073314 | 0.0 | 4.11 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.05 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.18 Other | | 0.02208 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 250518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250518 -407.3526 -407.3526 -568.3674 -1529.9971 -342.19838 167.09327 -407.3526 0 250600 -407.35335 -407.35335 -0.54892484 -1.3096763 -1.1193516 0.7822534 -407.35335 0 250700 -407.35335 -407.35335 -0.36331129 -0.48772233 -0.68659831 0.084386764 -407.35335 0 250800 -407.35335 -407.35335 -0.033165762 -0.055445267 -0.012049354 -0.032002665 -407.35335 0 250900 -407.35335 -407.35335 0.00062308121 0.0022763157 9.7115132e-05 -0.00050418719 -407.35335 0 250983 -407.35335 -407.35335 -4.6837874e-05 -7.4397728e-05 -2.2830992e-06 -6.3832794e-05 -407.35335 0 Loop time of 0.214056 on 1 procs for 465 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.352598723 -407.353351136 -407.353351136 Force two-norm initial, final = 1.35395 6.01264e-07 Force max component initial, final = 1.31233 1.83542e-07 Final line search alpha, max atom move = 1 1.83542e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16975 | 0.16975 | 0.16975 | 0.0 | 79.30 Neigh | 0.0084486 | 0.0084486 | 0.0084486 | 0.0 | 3.95 Comm | 0.0089569 | 0.0089569 | 0.0089569 | 0.0 | 4.18 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.18 Other | | 0.02646 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250983 -407.23647 -407.23647 -398.20998 -1244.8128 -296.20635 346.38924 -407.23647 0 251000 -407.23746 -407.23746 68.454358 101.94502 11.616572 91.801483 -407.23746 0 251100 -407.23756 -407.23756 -0.68887322 -3.9301013 -2.0163433 3.879825 -407.23756 0 251200 -407.23756 -407.23756 -0.39501046 -2.781876 -3.6287555 5.2256001 -407.23756 0 251300 -407.23756 -407.23756 -0.064325277 0.056883515 0.084307161 -0.33416651 -407.23756 0 251400 -407.23756 -407.23756 0.00015179834 0.0001682173 -0.00026341862 0.00055059634 -407.23756 0 251432 -407.23756 -407.23756 1.7132965e-05 0.000248266 -0.00015409855 -4.276855e-05 -407.23756 0 Loop time of 0.216224 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.236469602 -407.237560542 -407.237560542 Force two-norm initial, final = 1.14204 3.53664e-07 Force max component initial, final = 1.06732 2.12958e-07 Final line search alpha, max atom move = 1 2.12958e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16733 | 0.16733 | 0.16733 | 0.0 | 77.39 Neigh | 0.012886 | 0.012886 | 0.012886 | 0.0 | 5.96 Comm | 0.0091939 | 0.0091939 | 0.0091939 | 0.0 | 4.25 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.06 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.17 Other | | 0.02631 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251432 -407.13252 -407.13252 -175.97321 -849.59376 -207.472 529.14614 -407.13252 0 251500 -407.13398 -407.13398 10.673878 -2.1649701 13.433069 20.753535 -407.13398 0 251600 -407.13402 -407.13402 -0.51410778 1.3032398 0.37064261 -3.2162058 -407.13402 0 251700 -407.13402 -407.13402 -0.12896508 -0.17622976 -0.19681498 -0.013850513 -407.13402 0 251800 -407.13402 -407.13402 -0.0017203506 0.003367607 -0.02410939 0.015580731 -407.13402 0 251900 -407.13402 -407.13402 -0.001058063 -0.0018447506 0.0039746245 -0.0053040629 -407.13402 0 252000 -407.13402 -407.13402 -2.3139106e-06 -1.0961849e-05 2.673368e-05 -2.2713563e-05 -407.13402 0 252100 -407.13402 -407.13402 -5.4585319e-07 -9.315374e-08 -3.2025107e-07 -1.2241548e-06 -407.13402 0 252194 -407.13402 -407.13402 -1.7015692e-07 -2.9682344e-08 -1.2766818e-07 -3.5312024e-07 -407.13402 0 Loop time of 0.368973 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.132522731 -407.134024198 -407.134024198 Force two-norm initial, final = 0.888874 3.24361e-10 Force max component initial, final = 0.728284 3.02586e-10 Final line search alpha, max atom move = 1 3.02586e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29229 | 0.29229 | 0.29229 | 0.0 | 79.22 Neigh | 0.015541 | 0.015541 | 0.015541 | 0.0 | 4.21 Comm | 0.015235 | 0.015235 | 0.015235 | 0.0 | 4.13 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.04 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.19 Other | | 0.04506 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252194 -407.04324 -407.04324 -48.375029 -607.16323 -145.75484 607.79298 -407.04324 0 252200 -407.04431 -407.04431 -183.49268 -736.19047 419.48696 -233.77452 -407.04431 0 252300 -407.04494 -407.04494 -3.9753414 -5.2239569 -3.9396642 -2.7624031 -407.04494 0 252400 -407.04495 -407.04495 0.077510849 -0.061944759 0.23632376 0.058153544 -407.04495 0 252500 -407.04495 -407.04495 -0.0024438037 -0.014031121 0.0093946612 -0.0026949511 -407.04495 0 252562 -407.04495 -407.04495 -2.737145e-05 -2.6162137e-05 2.7245877e-06 -5.8676802e-05 -407.04495 0 Loop time of 0.183171 on 1 procs for 368 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.043237636 -407.044947103 -407.044947103 Force two-norm initial, final = 0.764591 6.73999e-07 Force max component initial, final = 0.520979 1.95797e-07 Final line search alpha, max atom move = 1 1.95797e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13841 | 0.13841 | 0.13841 | 0.0 | 75.56 Neigh | 0.014658 | 0.014658 | 0.014658 | 0.0 | 8.00 Comm | 0.0079219 | 0.0079219 | 0.0079219 | 0.0 | 4.32 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.04 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.19 Other | | 0.02177 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252562 -406.97015 -406.97015 22.581251 -426.57271 -101.12867 595.44513 -406.97015 0 252600 -406.97166 -406.97166 -3.8428669 -67.986738 33.464328 22.993809 -406.97166 0 252700 -406.97173 -406.97173 2.9362226 6.5900561 3.0440063 -0.82539465 -406.97173 0 252800 -406.97173 -406.97173 -0.088359418 -0.095549381 -0.20950483 0.039975953 -406.97173 0 252900 -406.97173 -406.97173 0.0075336614 0.14432178 0.23758395 -0.35930475 -406.97173 0 253000 -406.97173 -406.97173 0.011088543 0.010588797 0.01916298 0.003513852 -406.97173 0 253100 -406.97173 -406.97173 0.0014184374 0.0059176147 0.0036976663 -0.0053599687 -406.97173 0 253200 -406.97173 -406.97173 0.0022076108 0.0027831088 0.0023244069 0.0015153167 -406.97173 0 253300 -406.97173 -406.97173 -7.1193399e-07 -2.2918255e-05 -2.8668726e-05 4.9451179e-05 -406.97173 0 253398 -406.97173 -406.97173 -2.4714394e-08 -7.4608967e-08 -1.2107516e-07 1.2154095e-07 -406.97173 0 Loop time of 0.454732 on 1 procs for 836 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.97014878 -406.971732941 -406.971732941 Force two-norm initial, final = 0.653449 1.62523e-10 Force max component initial, final = 0.510415 1.04166e-10 Final line search alpha, max atom move = 1 1.04166e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36953 | 0.36953 | 0.36953 | 0.0 | 81.26 Neigh | 0.016002 | 0.016002 | 0.016002 | 0.0 | 3.52 Comm | 0.016745 | 0.016745 | 0.016745 | 0.0 | 3.68 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.17 Other | | 0.05155 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253398 -406.91509 -406.91509 65.606996 -272.19918 -63.347551 532.36772 -406.91509 0 253400 -406.91519 -406.91519 50.33538 87.634735 89.800006 -26.428599 -406.91519 0 253500 -406.91632 -406.91632 -17.114757 -9.9227673 -35.674009 -5.7474958 -406.91632 0 253600 -406.91633 -406.91633 -2.3287874 -0.12607359 -3.3436514 -3.5166372 -406.91633 0 253700 -406.91634 -406.91634 0.30574388 0.13528933 0.55276043 0.22918188 -406.91634 0 253800 -406.91634 -406.91634 -0.018051736 0.00059797845 0.14816743 -0.20292062 -406.91634 0 253900 -406.91634 -406.91634 0.16752583 0.3049992 0.22100647 -0.023428183 -406.91634 0 254000 -406.91634 -406.91634 0.04534658 0.052596424 0.033901947 0.049541369 -406.91634 0 254100 -406.91634 -406.91634 -0.00066731193 -0.014156857 -0.03429362 0.046448541 -406.91634 0 254200 -406.91634 -406.91634 -1.0795729e-05 -0.00021213503 0.00038895703 -0.00020920919 -406.91634 0 254286 -406.91634 -406.91634 -2.0764604e-07 -4.5642754e-06 -4.1324121e-06 8.0737494e-06 -406.91634 0 Loop time of 0.400172 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.915086124 -406.916335425 -406.916335425 Force two-norm initial, final = 0.534583 1.53269e-08 Force max component initial, final = 0.456386 6.92065e-09 Final line search alpha, max atom move = 1 6.92065e-09 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32102 | 0.32102 | 0.32102 | 0.0 | 80.22 Neigh | 0.01441 | 0.01441 | 0.01441 | 0.0 | 3.60 Comm | 0.016078 | 0.016078 | 0.016078 | 0.0 | 4.02 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.04 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.18 Other | | 0.0478 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254286 -406.87867 -406.87867 75.71812 -149.23547 -34.491586 410.88141 -406.87867 0 254300 -406.87931 -406.87931 2.0748321 12.551267 7.4040332 -13.730804 -406.87931 0 254400 -406.87943 -406.87943 12.070031 20.741874 18.903273 -3.4350538 -406.87943 0 254500 -406.87944 -406.87944 1.1581542 1.5779795 0.77355169 1.1229315 -406.87944 0 254600 -406.87944 -406.87944 -0.33821084 -0.50405686 -0.22035084 -0.2902248 -406.87944 0 254700 -406.87944 -406.87944 -0.12445044 -0.2508429 -0.093172047 -0.02933637 -406.87944 0 254800 -406.87944 -406.87944 0.0032992136 0.0098555414 0.011021408 -0.010979309 -406.87944 0 254900 -406.87944 -406.87944 0.0048153587 0.0058658822 -0.0063301519 0.014910346 -406.87944 0 255000 -406.87944 -406.87944 1.9375347e-05 0.0022581823 -0.0023780416 0.00017798541 -406.87944 0 255100 -406.87944 -406.87944 1.5319821e-07 -4.6818226e-06 2.1880399e-06 2.9533773e-06 -406.87944 0 255138 -406.87944 -406.87944 -4.6948995e-07 -4.6559342e-07 -4.3919927e-07 -5.0367715e-07 -406.87944 0 Loop time of 0.393587 on 1 procs for 852 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.87867142 -406.879435374 -406.879435374 Force two-norm initial, final = 0.392083 7.88341e-10 Force max component initial, final = 0.352279 4.31812e-10 Final line search alpha, max atom move = 1 4.31812e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31398 | 0.31398 | 0.31398 | 0.0 | 79.77 Neigh | 0.014479 | 0.014479 | 0.014479 | 0.0 | 3.68 Comm | 0.016016 | 0.016016 | 0.016016 | 0.0 | 4.07 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.18 Other | | 0.04826 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255138 -406.85952 -406.85952 53.85886 -65.978631 -13.625986 241.1812 -406.85952 0 255200 -406.8598 -406.8598 9.5535137 16.055628 -11.513728 24.118641 -406.8598 0 255300 -406.85981 -406.85981 -0.21396643 1.9294844 -2.2440969 -0.32728684 -406.85981 0 255400 -406.85981 -406.85981 0.26817974 -0.060387967 1.0618952 -0.19696804 -406.85981 0 255500 -406.85981 -406.85981 -0.76165851 -0.86511969 -1.0006574 -0.41919844 -406.85981 0 255600 -406.85981 -406.85981 -0.013948054 -0.0074862552 -0.014633462 -0.019724446 -406.85981 0 255657 -406.85981 -406.85981 0.00044017292 -0.0022355912 0.0028459263 0.00071018367 -406.85981 0 Loop time of 0.241284 on 1 procs for 519 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.85952173 -406.859807713 -406.859807713 Force two-norm initial, final = 0.225337 3.23025e-06 Force max component initial, final = 0.206803 2.44042e-06 Final line search alpha, max atom move = 1 2.44042e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19233 | 0.19233 | 0.19233 | 0.0 | 79.71 Neigh | 0.0089843 | 0.0089843 | 0.0089843 | 0.0 | 3.72 Comm | 0.0097647 | 0.0097647 | 0.0097647 | 0.0 | 4.05 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.19 Other | | 0.02966 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 255657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255657 -406.85574 -406.85574 12.451002 -12.129859 -2.2864774 51.769341 -406.85574 0 255700 -406.8558 -406.8558 -1.0053538 -1.3926208 2.049229 -3.6726696 -406.8558 0 255800 -406.8558 -406.8558 3.9375098 5.6376645 0.062179749 6.1126851 -406.8558 0 255900 -406.8558 -406.8558 -0.053582221 -0.10646959 0.012245928 -0.066523003 -406.8558 0 256000 -406.8558 -406.8558 0.11631455 0.091653345 0.092938604 0.16435169 -406.8558 0 256100 -406.8558 -406.8558 -8.7937489e-05 0.0002693586 4.744045e-05 -0.00058061152 -406.8558 0 256200 -406.8558 -406.8558 -3.3153456e-06 -3.0219164e-05 -1.3511696e-05 3.3784823e-05 -406.8558 0 256300 -406.8558 -406.8558 1.2454649e-10 -3.621992e-07 4.1198797e-07 -4.9415134e-08 -406.8558 0 256352 -406.8558 -406.8558 2.2754714e-08 8.5220822e-09 4.2756384e-08 1.6985677e-08 -406.8558 0 Loop time of 0.305142 on 1 procs for 695 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.855736225 -406.855801816 -406.855801816 Force two-norm initial, final = 0.0561957 5.08572e-11 Force max component initial, final = 0.0443931 3.66648e-11 Final line search alpha, max atom move = 1 3.66648e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24819 | 0.24819 | 0.24819 | 0.0 | 81.34 Neigh | 0.0062134 | 0.0062134 | 0.0062134 | 0.0 | 2.04 Comm | 0.012331 | 0.012331 | 0.012331 | 0.0 | 4.04 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.04 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.18 Other | | 0.03773 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 256352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256352 -406.86685 -406.86685 -31.918927 35.354482 7.526486 -138.63775 -406.86685 0 256400 -406.86697 -406.86697 -2.3664178 6.5063497 1.6913537 -15.296957 -406.86697 0 256500 -406.86698 -406.86698 -0.9480425 -0.81814106 -0.45751527 -1.5684712 -406.86698 0 256600 -406.86698 -406.86698 -1.106775 -0.32606543 -2.722082 -0.2721775 -406.86698 0 256700 -406.86698 -406.86698 -1.2348767 -0.74926764 -1.7107574 -1.244605 -406.86698 0 256800 -406.86698 -406.86698 -0.38919795 -1.3434849 -0.3934477 0.56933872 -406.86698 0 256900 -406.86698 -406.86698 -0.090139249 0.02533231 -0.13090257 -0.16484749 -406.86698 0 257000 -406.86698 -406.86698 -0.050889062 -0.054664176 -0.02578265 -0.072220359 -406.86698 0 257100 -406.86698 -406.86698 -0.029253612 -0.02798993 -0.022011092 -0.037759814 -406.86698 0 257138 -406.86698 -406.86698 -0.0022957698 0.00078786559 -0.0064064186 -0.0012687566 -406.86698 0 Loop time of 0.368332 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.866850947 -406.866978448 -406.866978448 Force two-norm initial, final = 0.130782 7.74557e-06 Force max component initial, final = 0.118886 5.49349e-06 Final line search alpha, max atom move = 1 5.49349e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29868 | 0.29868 | 0.29868 | 0.0 | 81.09 Neigh | 0.0082827 | 0.0082827 | 0.0082827 | 0.0 | 2.25 Comm | 0.014673 | 0.014673 | 0.014673 | 0.0 | 3.98 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.04 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.18 Other | | 0.04589 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257138 -406.89399 -406.89399 -60.125297 104.16444 25.720274 -310.26061 -406.89399 0 257200 -406.89445 -406.89445 39.589144 46.846119 60.887444 11.03387 -406.89445 0 257300 -406.89446 -406.89446 1.7684601 2.0449392 2.9875467 0.27289448 -406.89446 0 257400 -406.89446 -406.89446 -0.44336737 -1.0225482 0.060218757 -0.36777267 -406.89446 0 257500 -406.89446 -406.89446 0.8203417 -0.37647235 2.0026104 0.83488708 -406.89446 0 257600 -406.89446 -406.89446 0.025895297 0.063249929 0.21605546 -0.2016195 -406.89446 0 257671 -406.89446 -406.89446 -0.040472061 -0.11788467 0.092523271 -0.096054781 -406.89446 0 Loop time of 0.279478 on 1 procs for 533 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.893990728 -406.894457482 -406.894457482 Force two-norm initial, final = 0.294002 0.000160474 Force max component initial, final = 0.266047 0.000101072 Final line search alpha, max atom move = 1 0.000101072 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22056 | 0.22056 | 0.22056 | 0.0 | 78.92 Neigh | 0.011658 | 0.011658 | 0.011658 | 0.0 | 4.17 Comm | 0.011359 | 0.011359 | 0.011359 | 0.0 | 4.06 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.04 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.19 Other | | 0.03526 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257671 -406.93902 -406.93902 -68.584483 200.09804 50.668307 -456.51979 -406.93902 0 257700 -406.93991 -406.93991 -21.632461 -6.8138565 -22.619088 -35.464439 -406.93991 0 257800 -406.93999 -406.93999 -2.7274946 -4.001385 1.7581999 -5.9392986 -406.93999 0 257900 -406.93999 -406.93999 -1.9661889 1.0374729 -2.7256509 -4.2103888 -406.93999 0 258000 -406.93999 -406.93999 -0.12535965 0.59079646 -0.20232961 -0.7645458 -406.93999 0 258100 -406.93999 -406.93999 0.011252808 0.018526025 0.0091725535 0.0060598448 -406.93999 0 258159 -406.93999 -406.93999 -0.014566679 0.019123813 -0.02220796 -0.040615891 -406.93999 0 Loop time of 0.244669 on 1 procs for 488 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.939019445 -406.939993613 -406.939993613 Force two-norm initial, final = 0.446512 4.58832e-05 Force max component initial, final = 0.391431 3.48279e-05 Final line search alpha, max atom move = 1 3.48279e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18818 | 0.18818 | 0.18818 | 0.0 | 76.91 Neigh | 0.016517 | 0.016517 | 0.016517 | 0.0 | 6.75 Comm | 0.010384 | 0.010384 | 0.010384 | 0.0 | 4.24 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.04 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.20 Other | | 0.02899 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258159 -407.00257 -407.00257 -44.090937 332.89556 83.306481 -548.47485 -407.00257 0 258200 -407.00389 -407.00389 -11.101849 1.2454478 5.0144106 -39.565407 -407.00389 0 258300 -407.00397 -407.00397 -2.5947438 -6.0838547 -0.65083581 -1.0495408 -407.00397 0 258400 -407.00397 -407.00397 -0.32275017 -0.52824342 -0.36808458 -0.071922507 -407.00397 0 258500 -407.00397 -407.00397 -0.37032351 -0.1531809 -0.23157541 -0.72621422 -407.00397 0 258600 -407.00397 -407.00397 0.43111384 0.41706141 0.87143601 0.0048440826 -407.00397 0 258700 -407.00397 -407.00397 0.075244306 0.12763745 -0.02097067 0.11906614 -407.00397 0 258800 -407.00397 -407.00397 0.056604419 0.053786182 0.098873761 0.017153314 -407.00397 0 258900 -407.00397 -407.00397 -0.013169647 -0.013172375 -0.027993241 0.0016566743 -407.00397 0 259000 -407.00397 -407.00397 -1.6579983e-05 -0.00047279584 3.4221025e-05 0.00038883487 -407.00397 0 259100 -407.00397 -407.00397 -0.000463353 -0.00034274852 -0.00057914966 -0.00046816083 -407.00397 0 259200 -407.00397 -407.00397 -4.9940346e-07 -3.9092345e-06 7.0134832e-06 -4.602459e-06 -407.00397 0 259256 -407.00397 -407.00397 -5.1708746e-08 7.9714625e-07 -3.9779763e-08 -9.1249272e-07 -407.00397 0 Loop time of 0.514042 on 1 procs for 1097 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.002569894 -407.003967234 -407.003967234 Force two-norm initial, final = 0.573351 1.04861e-09 Force max component initial, final = 0.470223 7.82419e-10 Final line search alpha, max atom move = 1 7.82419e-10 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41282 | 0.41282 | 0.41282 | 0.0 | 80.31 Neigh | 0.01638 | 0.01638 | 0.01638 | 0.0 | 3.19 Comm | 0.020775 | 0.020775 | 0.020775 | 0.0 | 4.04 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.04 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.18 Other | | 0.06296 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259256 -407.08325 -407.08325 16.167655 501.23935 125.2166 -577.95299 -407.08325 0 259300 -407.08479 -407.08479 -4.3084206 -2.2973734 -0.25004669 -10.377842 -407.08479 0 259400 -407.08486 -407.08486 1.2381383 -12.676565 7.2836164 9.1073638 -407.08486 0 259500 -407.08486 -407.08486 0.44240951 1.3740195 0.25939024 -0.30618117 -407.08486 0 259585 -407.08486 -407.08486 0.011777443 0.033581562 0.025305911 -0.023555144 -407.08486 0 Loop time of 0.169668 on 1 procs for 329 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.083254452 -407.084860208 -407.084860208 Force two-norm initial, final = 0.682031 4.21649e-05 Force max component initial, final = 0.495442 2.87776e-05 Final line search alpha, max atom move = 1 2.87776e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12297 | 0.12297 | 0.12297 | 0.0 | 72.48 Neigh | 0.020375 | 0.020375 | 0.020375 | 0.0 | 12.01 Comm | 0.0074549 | 0.0074549 | 0.0074549 | 0.0 | 4.39 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.15 Other | | 0.01856 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259585 -407.17932 -407.17932 106.99658 705.96137 173.9134 -558.88502 -407.17932 0 259600 -407.18069 -407.18069 -9.584689 -12.992694 -45.334499 29.573126 -407.18069 0 259700 -407.18092 -407.18092 -2.3721045 -2.5365398 -2.4107876 -2.168986 -407.18092 0 259800 -407.18092 -407.18092 0.53315291 0.15805808 1.1108368 0.33056381 -407.18092 0 259900 -407.18092 -407.18092 0.38493145 0.54960051 0.42024201 0.18495184 -407.18092 0 260000 -407.18092 -407.18092 -0.0228413 0.17266119 0.016449844 -0.25763493 -407.18092 0 260100 -407.18092 -407.18092 0.0019802201 0.014379869 -0.012220049 0.0037808397 -407.18092 0 260200 -407.18092 -407.18092 -0.00081001568 0.005977871 -0.012854628 0.0044467104 -407.18092 0 260300 -407.18092 -407.18092 -0.0057690496 0.015621539 -0.022702792 -0.010225895 -407.18092 0 260328 -407.18092 -407.18092 -0.0013823478 -0.0010329451 -0.0016693778 -0.0014447206 -407.18092 0 Loop time of 0.360439 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.17932016 -407.180924301 -407.180924301 Force two-norm initial, final = 0.800138 2.31801e-06 Force max component initial, final = 0.605134 1.43104e-06 Final line search alpha, max atom move = 1 1.43104e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27605 | 0.27605 | 0.27605 | 0.0 | 76.59 Neigh | 0.025679 | 0.025679 | 0.025679 | 0.0 | 7.12 Comm | 0.015259 | 0.015259 | 0.015259 | 0.0 | 4.23 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.04 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.18 Other | | 0.04267 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260328 -407.28956 -407.28956 267.90998 1019.0249 246.88652 -462.18153 -407.28956 0 260400 -407.29084 -407.29084 3.5890225 6.674492 0.55664171 3.5359339 -407.29084 0 260500 -407.29086 -407.29086 0.41869301 0.55729541 0.44044564 0.25833799 -407.29086 0 260600 -407.29086 -407.29086 -0.18351141 -0.13455486 -0.29073615 -0.12524324 -407.29086 0 260700 -407.29086 -407.29086 0.0035468578 0.0066308144 0.0032579454 0.00075181363 -407.29086 0 260800 -407.29086 -407.29086 -0.00064140158 -0.00037080133 -0.00084665476 -0.00070674865 -407.29086 0 260900 -407.29086 -407.29086 1.5747391e-05 -1.4484047e-05 -1.6040649e-06 6.3330285e-05 -407.29086 0 261000 -407.29086 -407.29086 -1.0239009e-10 3.0927709e-08 1.9067347e-08 -5.0302227e-08 -407.29086 0 261089 -407.29086 -407.29086 -4.5826556e-08 9.6523688e-09 -9.663173e-08 -5.0500306e-08 -407.29086 0 Loop time of 0.34404 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.28955561 -407.290862403 -407.290862403 Force two-norm initial, final = 0.990167 9.43289e-11 Force max component initial, final = 0.87348 8.28478e-11 Final line search alpha, max atom move = 1 8.28478e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27226 | 0.27226 | 0.27226 | 0.0 | 79.14 Neigh | 0.014314 | 0.014314 | 0.014314 | 0.0 | 4.16 Comm | 0.014356 | 0.014356 | 0.014356 | 0.0 | 4.17 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.18 Other | | 0.04239 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261089 -407.41021 -407.41021 475.04462 1406.1497 325.72023 -306.73613 -407.41021 0 261100 -407.41103 -407.41103 18.574364 -28.864506 3.0886538 81.498945 -407.41103 0 261200 -407.41117 -407.41117 0.76342445 1.618432 1.2120403 -0.54019901 -407.41117 0 261300 -407.41117 -407.41117 0.11649419 0.69502444 -0.17429357 -0.17124829 -407.41117 0 261400 -407.41117 -407.41117 -0.91170252 -1.2738144 -0.52142571 -0.93986741 -407.41117 0 261500 -407.41117 -407.41117 0.013322853 -0.18249346 -0.065107762 0.28756978 -407.41117 0 261600 -407.41117 -407.41117 0.00025155582 0.0003536115 0.00042165521 -2.0599254e-05 -407.41117 0 261700 -407.41117 -407.41117 3.2659054e-06 1.725341e-05 -1.0331116e-05 2.8754223e-06 -407.41117 0 261800 -407.41117 -407.41117 3.5913189e-08 7.7734399e-08 -1.1670261e-07 1.4670777e-07 -407.41117 0 261900 -407.41117 -407.41117 3.7487192e-09 1.4629231e-08 -2.1909178e-09 -1.1921551e-09 -407.41117 0 261944 -407.41117 -407.41117 -1.0723932e-08 -1.7180825e-08 7.4730719e-09 -2.2464044e-08 -407.41117 0 Loop time of 0.384777 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.410208978 -407.411171647 -407.411171647 Force two-norm initial, final = 1.26798 2.54892e-11 Force max component initial, final = 1.20546 1.927e-11 Final line search alpha, max atom move = 1 1.927e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30665 | 0.30665 | 0.30665 | 0.0 | 79.70 Neigh | 0.013669 | 0.013669 | 0.013669 | 0.0 | 3.55 Comm | 0.015897 | 0.015897 | 0.015897 | 0.0 | 4.13 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.04 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.18 Other | | 0.0477 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261944 -407.53019 -407.53019 550.577 1544.1975 330.6018 -223.06827 -407.53019 0 262000 -407.53097 -407.53097 5.7836577 9.4886615 18.647811 -10.785499 -407.53097 0 262100 -407.53098 -407.53098 -0.20184931 0.034940629 -0.47574633 -0.16474222 -407.53098 0 262200 -407.53098 -407.53098 -0.057609237 -0.022492034 -0.11383576 -0.03649992 -407.53098 0 262300 -407.53098 -407.53098 -0.021734391 0.15969821 0.15324974 -0.37815113 -407.53098 0 262400 -407.53098 -407.53098 -0.011415658 -0.017299239 -0.016318344 -0.00062939211 -407.53098 0 262500 -407.53098 -407.53098 -0.00051082033 0.00049149499 -0.0031028272 0.0010788712 -407.53098 0 262600 -407.53098 -407.53098 -4.2306271e-05 2.0998181e-05 -9.5422344e-05 -5.2494651e-05 -407.53098 0 262700 -407.53098 -407.53098 2.0546317e-06 2.4652737e-06 2.3175312e-06 1.3810902e-06 -407.53098 0 262746 -407.53098 -407.53098 -1.0343428e-07 1.0446917e-07 -4.2736007e-07 1.2588057e-08 -407.53098 0 Loop time of 0.382008 on 1 procs for 802 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.530189828 -407.530979711 -407.530979711 Force two-norm initial, final = 1.3689 3.79662e-10 Force max component initial, final = 1.32419 3.66666e-10 Final line search alpha, max atom move = 1 3.66666e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30468 | 0.30468 | 0.30468 | 0.0 | 79.76 Neigh | 0.011815 | 0.011815 | 0.011815 | 0.0 | 3.09 Comm | 0.015676 | 0.015676 | 0.015676 | 0.0 | 4.10 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.04 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.18 Other | | 0.04901 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262746 -407.63145 -407.63145 402.12711 1200.3298 275.61135 -269.55985 -407.63145 0 262800 -407.63214 -407.63214 15.385725 18.255606 9.4539781 18.447589 -407.63214 0 262900 -407.63215 -407.63215 0.74968321 3.7562505 0.26740066 -1.7746016 -407.63215 0 263000 -407.63215 -407.63215 0.58519542 0.33865244 0.80006905 0.61686477 -407.63215 0 263100 -407.63215 -407.63215 -0.0017692548 -0.0010850889 -0.00057311327 -0.0036495622 -407.63215 0 263125 -407.63215 -407.63215 0.058369157 0.067064124 0.030822623 0.077220723 -407.63215 0 Loop time of 0.20123 on 1 procs for 379 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.63144861 -407.632153828 -407.632153828 Force two-norm initial, final = 1.08381 9.49708e-05 Force max component initial, final = 1.0297 6.62813e-05 Final line search alpha, max atom move = 1 6.62813e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15266 | 0.15266 | 0.15266 | 0.0 | 75.86 Neigh | 0.01494 | 0.01494 | 0.01494 | 0.0 | 7.42 Comm | 0.008661 | 0.008661 | 0.008661 | 0.0 | 4.30 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.16 Other | | 0.02458 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263125 -407.70829 -407.70829 142.05612 506.07791 302.36337 -382.27293 -407.70829 0 263200 -407.70917 -407.70917 20.784186 21.840549 42.490085 -1.9780761 -407.70917 0 263300 -407.70919 -407.70919 -0.5910526 -1.252369 -0.81108046 0.29029168 -407.70919 0 263400 -407.7092 -407.7092 -0.45086748 -0.31025676 -0.9392939 -0.1030518 -407.7092 0 263500 -407.7092 -407.7092 -0.015726473 0.060713906 -0.069351704 -0.038541619 -407.7092 0 263600 -407.7092 -407.7092 0.00054196489 0.00017604337 -0.00065123533 0.0021010866 -407.7092 0 263700 -407.7092 -407.7092 1.949678e-07 -8.6640631e-06 6.3849717e-06 2.8639949e-06 -407.7092 0 263723 -407.7092 -407.7092 -1.3350603e-06 -1.0346993e-06 -1.3724339e-06 -1.5980479e-06 -407.7092 0 Loop time of 0.295392 on 1 procs for 598 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.708285227 -407.709197682 -407.709197682 Force two-norm initial, final = 0.611671 2.6597e-09 Force max component initial, final = 0.434255 1.37172e-09 Final line search alpha, max atom move = 1 1.37172e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22795 | 0.22795 | 0.22795 | 0.0 | 77.17 Neigh | 0.018265 | 0.018265 | 0.018265 | 0.0 | 6.18 Comm | 0.012525 | 0.012525 | 0.012525 | 0.0 | 4.24 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.04 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.18 Other | | 0.036 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263723 -407.77434 -407.77434 -180.04552 -369.14738 391.87673 -562.8659 -407.77434 0 263800 -407.77615 -407.77615 13.150119 7.4013868 18.229348 13.819623 -407.77615 0 263900 -407.7762 -407.7762 0.11021779 -0.81609767 0.73367438 0.41307665 -407.7762 0 264000 -407.7762 -407.7762 -1.0855355 -1.1034313 -0.38706843 -1.7661068 -407.7762 0 264100 -407.7762 -407.7762 1.093785 0.94212132 1.3228851 1.0163487 -407.7762 0 264200 -407.7762 -407.7762 -0.20738866 -0.39585101 -0.035235209 -0.19107974 -407.7762 0 264300 -407.7762 -407.7762 -0.41022942 -0.40341808 -0.030203575 -0.79706659 -407.7762 0 264400 -407.7762 -407.7762 -0.1895084 0.14276307 -0.26109775 -0.45019052 -407.7762 0 264500 -407.7762 -407.7762 -0.02046827 -0.010662561 -0.0019999759 -0.048742274 -407.7762 0 264600 -407.7762 -407.7762 0.025969031 0.033217266 0.024174283 0.020515545 -407.7762 0 264700 -407.7762 -407.7762 0.00012398733 0.00042060094 9.1874622e-06 -5.7826422e-05 -407.7762 0 264800 -407.7762 -407.7762 1.2550593e-05 1.1244501e-05 1.3434394e-05 1.2972884e-05 -407.7762 0 264900 -407.7762 -407.7762 -6.1088817e-10 -2.6814939e-09 -2.0384587e-09 2.8872881e-09 -407.7762 0 264906 -407.7762 -407.7762 3.9872861e-09 -4.4081805e-09 1.675176e-09 1.4694863e-08 -407.7762 0 Loop time of 0.566667 on 1 procs for 1183 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.774335071 -407.776202754 -407.776202754 Force two-norm initial, final = 0.685316 1.45873e-11 Force max component initial, final = 0.483017 1.26113e-11 Final line search alpha, max atom move = 1 1.26113e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44847 | 0.44847 | 0.44847 | 0.0 | 79.14 Neigh | 0.021073 | 0.021073 | 0.021073 | 0.0 | 3.72 Comm | 0.023874 | 0.023874 | 0.023874 | 0.0 | 4.21 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.04 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.19 Other | | 0.07198 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264906 -407.83644 -407.83644 -439.20881 -1088.06 462.80038 -692.36679 -407.83644 0 265000 -407.83919 -407.83919 -14.230254 -21.969612 -11.845802 -8.8753465 -407.83919 0 265100 -407.83922 -407.83922 2.0892631 1.629934 1.4735685 3.1642867 -407.83922 0 265200 -407.83923 -407.83923 0.40572165 -0.48661168 0.48994184 1.2138348 -407.83923 0 265300 -407.83923 -407.83923 -0.012261015 0.080617729 -0.076865591 -0.040535181 -407.83923 0 265333 -407.83923 -407.83923 0.040001923 0.040933477 0.018423627 0.060648666 -407.83923 0 Loop time of 0.230851 on 1 procs for 427 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.836436902 -407.83922588 -407.83922588 Force two-norm initial, final = 1.18957 6.50047e-05 Force max component initial, final = 0.933551 5.20317e-05 Final line search alpha, max atom move = 1 5.20317e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16642 | 0.16642 | 0.16642 | 0.0 | 72.09 Neigh | 0.026513 | 0.026513 | 0.026513 | 0.0 | 11.49 Comm | 0.010346 | 0.010346 | 0.010346 | 0.0 | 4.48 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.16 Other | | 0.02713 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265333 -407.88273 -407.88273 -406.01685 -1264.3444 564.75038 -518.45658 -407.88273 0 265400 -407.88466 -407.88466 -14.532096 -6.067422 -23.855859 -13.673006 -407.88466 0 265500 -407.8847 -407.8847 0.73966277 0.46108232 0.4188571 1.3390489 -407.8847 0 265600 -407.8847 -407.8847 -0.32089479 -1.1258322 -0.44275457 0.60590246 -407.8847 0 265700 -407.8847 -407.8847 -0.46614132 -0.22907491 -0.60247058 -0.56687847 -407.8847 0 265800 -407.8847 -407.8847 -0.010232176 0.01984308 -0.014381634 -0.036157973 -407.8847 0 265900 -407.8847 -407.8847 -0.00073620987 -0.0010048537 0.00050488188 -0.0017086578 -407.8847 0 266000 -407.8847 -407.8847 3.8601721e-05 0.00088956046 -9.1018546e-05 -0.00068273676 -407.8847 0 266100 -407.8847 -407.8847 1.1645911e-06 1.1230886e-06 1.1004126e-06 1.2702722e-06 -407.8847 0 266112 -407.8847 -407.8847 2.1876985e-09 -2.4889907e-08 1.6193459e-09 2.9833656e-08 -407.8847 0 Loop time of 0.355742 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.882733241 -407.884701441 -407.884701441 Force two-norm initial, final = 1.27617 5.68474e-11 Force max component initial, final = 1.08447 2.55861e-11 Final line search alpha, max atom move = 1 2.55861e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28131 | 0.28131 | 0.28131 | 0.0 | 79.08 Neigh | 0.015004 | 0.015004 | 0.015004 | 0.0 | 4.22 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 4.16 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.04 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.18 Other | | 0.04385 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266112 -407.90084 -407.90084 -147.51398 -995.62163 679.42993 -126.35024 -407.90084 0 266200 -407.90171 -407.90171 -0.60862766 -4.7460119 -0.76675875 3.6868877 -407.90171 0 266300 -407.90172 -407.90172 1.8487166 2.6762482 1.7348588 1.1350427 -407.90172 0 266400 -407.90172 -407.90172 -0.61417515 -0.90914053 -0.60149174 -0.33189318 -407.90172 0 266500 -407.90172 -407.90172 0.01745879 0.018014054 -0.027789008 0.062151324 -407.90172 0 266600 -407.90172 -407.90172 0.0010616096 0.0017482359 6.9184129e-05 0.0013674088 -407.90172 0 266673 -407.90172 -407.90172 1.1058796e-06 -2.1378545e-05 1.5181608e-05 9.5145761e-06 -407.90172 0 Loop time of 0.254684 on 1 procs for 561 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.900835367 -407.901716939 -407.901716939 Force two-norm initial, final = 1.04219 2.40192e-08 Force max component initial, final = 0.853759 1.83441e-08 Final line search alpha, max atom move = 1 1.83441e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19839 | 0.19839 | 0.19839 | 0.0 | 77.90 Neigh | 0.010141 | 0.010141 | 0.010141 | 0.0 | 3.98 Comm | 0.011385 | 0.011385 | 0.011385 | 0.0 | 4.47 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.18 Other | | 0.03423 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266673 -407.88821 -407.88821 186.61972 -509.19097 778.65438 290.39576 -407.88821 0 266700 -407.88916 -407.88916 30.818411 16.632241 46.191963 29.631027 -407.88916 0 266800 -407.88921 -407.88921 0.87328905 0.56449477 1.4675995 0.58777288 -407.88921 0 266900 -407.88921 -407.88921 -0.45242674 -0.44735302 -0.37529281 -0.5346344 -407.88921 0 267000 -407.88921 -407.88921 0.0044505613 0.027468083 0.083706673 -0.097823072 -407.88921 0 267074 -407.88921 -407.88921 -0.0023044505 0.0097894587 -0.0092003491 -0.0075024611 -407.88921 0 Loop time of 0.187249 on 1 procs for 401 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.888206864 -407.889213386 -407.889213386 Force two-norm initial, final = 0.843034 1.47913e-05 Force max component initial, final = 0.667657 8.39947e-06 Final line search alpha, max atom move = 1 8.39947e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14092 | 0.14092 | 0.14092 | 0.0 | 75.26 Neigh | 0.013841 | 0.013841 | 0.013841 | 0.0 | 7.39 Comm | 0.0084829 | 0.0084829 | 0.0084829 | 0.0 | 4.53 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.17 Other | | 0.02361 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267074 -407.82789 -407.82789 423.01885 277.5538 368.12181 623.38095 -407.82789 0 267100 -407.82954 -407.82954 -33.668151 -82.372322 -77.735022 59.102892 -407.82954 0 267200 -407.82969 -407.82969 -0.04901003 3.8125614 -6.2937605 2.334169 -407.82969 0 267300 -407.82969 -407.82969 -0.085238095 0.79468138 -0.014667471 -1.0357282 -407.82969 0 267400 -407.82969 -407.82969 -0.0330697 -0.049097847 0.14398653 -0.19409779 -407.82969 0 267500 -407.82969 -407.82969 -0.0040373733 -0.032300382 -0.015467677 0.035655939 -407.82969 0 267600 -407.82969 -407.82969 -9.7931589e-06 -1.8845037e-05 -2.7664499e-05 1.7130059e-05 -407.82969 0 267675 -407.82969 -407.82969 1.8510809e-05 7.1944595e-06 9.0487699e-06 3.9289197e-05 -407.82969 0 Loop time of 0.271561 on 1 procs for 601 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.827889383 -407.829688363 -407.829688363 Force two-norm initial, final = 0.685244 4.16277e-08 Force max component initial, final = 0.534596 3.36974e-08 Final line search alpha, max atom move = 1 3.36974e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20866 | 0.20866 | 0.20866 | 0.0 | 76.84 Neigh | 0.014462 | 0.014462 | 0.014462 | 0.0 | 5.33 Comm | 0.011984 | 0.011984 | 0.011984 | 0.0 | 4.41 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.04 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.20 Other | | 0.0358 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267675 -407.78583 -407.78583 441.62145 -75.359855 761.93543 638.28878 -407.78583 0 267700 -407.78813 -407.78813 20.884796 11.8939 169.65357 -118.89309 -407.78813 0 267800 -407.78833 -407.78833 4.5279815 7.6607998 -0.66627258 6.5894173 -407.78833 0 267900 -407.78834 -407.78834 -0.34997522 -1.8764445 1.5385224 -0.71200357 -407.78834 0 268000 -407.78834 -407.78834 0.063606619 0.17565748 0.079357883 -0.064195504 -407.78834 0 268100 -407.78834 -407.78834 -0.088116798 -0.10333264 -0.073431695 -0.087586057 -407.78834 0 268200 -407.78834 -407.78834 -0.00389243 -0.0024718937 -0.011350033 0.0021446367 -407.78834 0 268300 -407.78834 -407.78834 0.00084645296 0.00077843557 0.00078631888 0.00097460443 -407.78834 0 268400 -407.78834 -407.78834 1.6249914e-05 1.157685e-05 3.9178274e-05 -2.0053824e-06 -407.78834 0 268429 -407.78834 -407.78834 -3.2481435e-05 -5.3760517e-05 -4.9432523e-05 5.7487364e-06 -407.78834 0 Loop time of 0.356773 on 1 procs for 754 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.785834867 -407.788342442 -407.788342442 Force two-norm initial, final = 0.876048 6.3449e-08 Force max component initial, final = 0.653615 4.61484e-08 Final line search alpha, max atom move = 1 4.61484e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27416 | 0.27416 | 0.27416 | 0.0 | 76.84 Neigh | 0.018443 | 0.018443 | 0.018443 | 0.0 | 5.17 Comm | 0.015683 | 0.015683 | 0.015683 | 0.0 | 4.40 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.06 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.20 Other | | 0.04754 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268429 -407.7288 -407.7288 483.72685 12.989297 711.46497 726.7263 -407.7288 0 268500 -407.73168 -407.73168 12.438141 -3.6222361 30.893462 10.043197 -407.73168 0 268600 -407.73173 -407.73173 0.89386957 0.98359516 0.79061023 0.90740333 -407.73173 0 268700 -407.73173 -407.73173 -0.31588405 -0.36437111 -0.26173656 -0.32154449 -407.73173 0 268800 -407.73173 -407.73173 0.010262375 -0.047002757 -0.15277151 0.23056139 -407.73173 0 268900 -407.73173 -407.73173 0.00050786082 -0.00035781905 0.00037537939 0.0015060221 -407.73173 0 269000 -407.73173 -407.73173 -1.8646325e-05 -1.880205e-05 -5.661799e-07 -3.6570746e-05 -407.73173 0 269100 -407.73173 -407.73173 1.6961402e-06 1.9231711e-06 8.8100544e-07 2.2842439e-06 -407.73173 0 269157 -407.73173 -407.73173 -1.4416437e-08 -1.4785699e-07 -1.4699392e-07 2.5160159e-07 -407.73173 0 Loop time of 0.387774 on 1 procs for 728 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.728798274 -407.731731368 -407.731731368 Force two-norm initial, final = 0.89665 3.94231e-10 Force max component initial, final = 0.623634 2.15944e-10 Final line search alpha, max atom move = 1 2.15944e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29545 | 0.29545 | 0.29545 | 0.0 | 76.19 Neigh | 0.02122 | 0.02122 | 0.02122 | 0.0 | 5.47 Comm | 0.016029 | 0.016029 | 0.016029 | 0.0 | 4.13 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.17 Other | | 0.05429 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269157 -407.66618 -407.66618 199.91008 -290.26318 389.42342 500.57001 -407.66618 0 269200 -407.66772 -407.66772 52.988148 165.72991 50.6077 -57.373165 -407.66772 0 269300 -407.66783 -407.66783 -2.2606798 -14.502711 5.0869622 2.6337095 -407.66783 0 269400 -407.66783 -407.66783 5.5335724 3.6345557 8.5462349 4.4199268 -407.66783 0 269500 -407.66784 -407.66784 2.1080362 1.2455229 1.5176837 3.560902 -407.66784 0 269600 -407.66784 -407.66784 -0.17538774 -0.13260832 -0.36214445 -0.031410429 -407.66784 0 269700 -407.66784 -407.66784 -0.02629256 -0.041077974 -0.043343022 0.0055433157 -407.66784 0 269800 -407.66784 -407.66784 -0.016187632 -0.041562331 -0.0065071562 -0.00049340893 -407.66784 0 269900 -407.66784 -407.66784 -0.0031263968 -0.0021830176 -0.00012456961 -0.0070716032 -407.66784 0 269943 -407.66784 -407.66784 -3.9088827e-06 5.1169807e-05 -0.0001295094 6.6612948e-05 -407.66784 0 Loop time of 0.360061 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.666181694 -407.667836171 -407.667836171 Force two-norm initial, final = 0.617332 1.3306e-07 Force max component initial, final = 0.429733 1.11175e-07 Final line search alpha, max atom move = 1 1.11175e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27386 | 0.27386 | 0.27386 | 0.0 | 76.06 Neigh | 0.024648 | 0.024648 | 0.024648 | 0.0 | 6.85 Comm | 0.015731 | 0.015731 | 0.015731 | 0.0 | 4.37 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.04 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.19 Other | | 0.04498 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269943 -407.60471 -407.60471 -206.908 -660.3479 -86.622186 126.24608 -407.60471 0 270000 -407.60509 -407.60509 20.424485 26.481869 15.868468 18.923119 -407.60509 0 270100 -407.60511 -407.60511 0.81463154 8.6390875 -4.4553497 -1.7398433 -407.60511 0 270200 -407.60511 -407.60511 3.9358915 6.1629973 -0.63340507 6.2780823 -407.60511 0 270300 -407.60511 -407.60511 -0.23321601 0.3880579 -0.8177182 -0.26998773 -407.60511 0 270400 -407.60511 -407.60511 -0.00043936835 0.022958497 -0.033188406 0.0089118038 -407.60511 0 270500 -407.60511 -407.60511 7.3158274e-06 -5.7229769e-05 0.00012097604 -4.1798786e-05 -407.60511 0 270600 -407.60511 -407.60511 1.1202863e-07 -6.6123726e-08 5.6891076e-08 3.4531855e-07 -407.60511 0 270688 -407.60511 -407.60511 7.4348373e-08 -2.6884884e-07 3.683699e-08 4.5505696e-07 -407.60511 0 Loop time of 0.340559 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.604707904 -407.605110822 -407.605110822 Force two-norm initial, final = 0.585688 4.75844e-10 Force max component initial, final = 0.567012 3.90631e-10 Final line search alpha, max atom move = 1 3.90631e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26611 | 0.26611 | 0.26611 | 0.0 | 78.14 Neigh | 0.01341 | 0.01341 | 0.01341 | 0.0 | 3.94 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 4.49 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.19 Other | | 0.045 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270688 -407.54974 -407.54974 -436.36375 -803.16853 -399.10089 -106.82183 -407.54974 0 270700 -407.54993 -407.54993 -54.68442 -6.0651295 -95.51065 -62.477482 -407.54993 0 270800 -407.54995 -407.54995 -0.45525955 -0.030783229 -0.94404264 -0.39095279 -407.54995 0 270900 -407.54995 -407.54995 0.29125127 0.065387414 0.75711489 0.051251513 -407.54995 0 271000 -407.54995 -407.54995 0.12693615 -0.094169798 0.3368212 0.13815704 -407.54995 0 271100 -407.54995 -407.54995 0.048184166 0.069542043 0.048502248 0.026508207 -407.54995 0 271200 -407.54995 -407.54995 0.0041993288 0.0097753199 -0.017431809 0.020254475 -407.54995 0 271300 -407.54995 -407.54995 -0.00018967888 -8.372762e-05 -0.00046751878 -1.7790245e-05 -407.54995 0 271400 -407.54995 -407.54995 2.1750615e-08 7.9557201e-07 5.0515473e-07 -1.2354749e-06 -407.54995 0 271500 -407.54995 -407.54995 -8.527758e-10 1.3835016e-08 6.3813325e-09 -2.2774676e-08 -407.54995 0 271528 -407.54995 -407.54995 -8.3472241e-09 -1.0466732e-08 -4.9889066e-09 -9.5860337e-09 -407.54995 0 Loop time of 0.372397 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.549743305 -407.549951192 -407.549951192 Force two-norm initial, final = 0.776173 1.97841e-11 Force max component initial, final = 0.689561 8.98673e-12 Final line search alpha, max atom move = 1 8.98673e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29978 | 0.29978 | 0.29978 | 0.0 | 80.50 Neigh | 0.0062838 | 0.0062838 | 0.0062838 | 0.0 | 1.69 Comm | 0.015592 | 0.015592 | 0.015592 | 0.0 | 4.19 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.04 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.18 Other | | 0.04992 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271528 -407.50544 -407.50544 -421.57466 -694.52989 -447.43843 -122.75565 -407.50544 0 271600 -407.50564 -407.50564 1.6529378 2.9185849 1.0431055 0.99712308 -407.50564 0 271700 -407.50565 -407.50565 0.81984117 0.67024531 1.0327048 0.7565734 -407.50565 0 271800 -407.50565 -407.50565 0.48892583 0.60853462 1.045354 -0.18711117 -407.50565 0 271900 -407.50565 -407.50565 0.017864638 0.0084685276 0.048295141 -0.0031697547 -407.50565 0 271976 -407.50565 -407.50565 -0.0019666816 -0.0034884243 0.002606371 -0.0050179915 -407.50565 0 Loop time of 0.196548 on 1 procs for 448 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.505444818 -407.50564535 -407.50564535 Force two-norm initial, final = 0.717937 2.18016e-05 Force max component initial, final = 0.596105 4.3052e-06 Final line search alpha, max atom move = 1 4.3052e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15597 | 0.15597 | 0.15597 | 0.0 | 79.36 Neigh | 0.0060966 | 0.0060966 | 0.0060966 | 0.0 | 3.10 Comm | 0.0084066 | 0.0084066 | 0.0084066 | 0.0 | 4.28 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.19 Other | | 0.02563 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271976 -407.47454 -407.47454 -279.07137 -468.62089 -321.98826 -46.604954 -407.47454 0 272000 -407.47463 -407.47463 -24.82086 -39.289264 -23.673294 -11.500022 -407.47463 0 272100 -407.47463 -407.47463 -0.46619345 -0.4780004 -0.026516385 -0.89406357 -407.47463 0 272200 -407.47463 -407.47463 -0.70130761 -1.8952932 -1.1050426 0.89641301 -407.47463 0 272300 -407.47463 -407.47463 0.0093733592 0.010665275 0.01591898 0.0015358225 -407.47463 0 272400 -407.47463 -407.47463 -5.7357852e-05 -5.9431795e-05 -5.0170753e-05 -6.2471007e-05 -407.47463 0 272500 -407.47463 -407.47463 -6.7343636e-08 -4.1628823e-08 -7.0320091e-08 -9.0081993e-08 -407.47463 0 272553 -407.47463 -407.47463 -6.7552485e-09 -1.0194881e-08 -3.3325864e-09 -6.7382781e-09 -407.47463 0 Loop time of 0.276061 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.474539333 -407.474633581 -407.474633581 Force two-norm initial, final = 0.490171 1.12433e-11 Force max component initial, final = 0.402089 8.74741e-12 Final line search alpha, max atom move = 1 8.74741e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22124 | 0.22124 | 0.22124 | 0.0 | 80.14 Neigh | 0.0046287 | 0.0046287 | 0.0046287 | 0.0 | 1.68 Comm | 0.011588 | 0.011588 | 0.011588 | 0.0 | 4.20 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.04 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.21 Other | | 0.03792 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 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 : 272553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272553 -407.46005 -407.46005 -100.04479 -200.07858 -143.36758 43.311785 -407.46005 0 272600 -407.46007 -407.46007 -0.77798654 -0.56653177 -1.7660535 -0.0013743619 -407.46007 0 272700 -407.46007 -407.46007 0.56526657 0.57272522 0.60973761 0.51333688 -407.46007 0 272800 -407.46007 -407.46007 -0.08014147 -0.22809451 0.19720466 -0.20953456 -407.46007 0 272900 -407.46007 -407.46007 -0.24649437 -0.15922639 -0.40621469 -0.17404204 -407.46007 0 273000 -407.46007 -407.46007 -0.052569426 0.024898222 -0.0049491041 -0.1776574 -407.46007 0 273100 -407.46007 -407.46007 -0.079059031 -0.24270795 0.071775048 -0.066244197 -407.46007 0 273200 -407.46007 -407.46007 -0.02001872 -0.0075618483 -0.010862765 -0.041631547 -407.46007 0 273300 -407.46007 -407.46007 -0.0409102 -0.038065764 -0.040330211 -0.044334625 -407.46007 0 273387 -407.46007 -407.46007 -1.1952403e-06 7.2622099e-06 -1.5719301e-05 4.8713705e-06 -407.46007 0 Loop time of 0.360991 on 1 procs for 834 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.460048695 -407.460072357 -407.460072357 Force two-norm initial, final = 0.214723 2.60072e-08 Force max component initial, final = 0.171639 1.34846e-08 Final line search alpha, max atom move = 1 1.34846e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2921 | 0.2921 | 0.2921 | 0.0 | 80.92 Neigh | 0.0035162 | 0.0035162 | 0.0035162 | 0.0 | 0.97 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 4.20 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.04 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.19 Other | | 0.04938 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 273387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273387 -407.46391 -407.46391 68.210947 61.424221 43.684594 99.524027 -407.46391 0 273400 -407.46393 -407.46393 -4.8299478 1.2864602 -4.1074041 -11.668899 -407.46393 0 273500 -407.46393 -407.46393 -0.49632469 -1.0945177 0.47665363 -0.87110997 -407.46393 0 273600 -407.46393 -407.46393 -0.24962901 -0.65594715 -0.07163203 -0.021307848 -407.46393 0 273700 -407.46393 -407.46393 -0.12389639 -0.10148948 -0.23168071 -0.038518982 -407.46393 0 273800 -407.46393 -407.46393 -0.0045875214 -0.021749514 -0.011982422 0.019969372 -407.46393 0 273900 -407.46393 -407.46393 4.2775796e-06 1.0024068e-05 -4.2901937e-05 4.5710608e-05 -407.46393 0 274000 -407.46393 -407.46393 1.0795073e-07 -3.5341758e-08 -1.8275516e-08 3.7746947e-07 -407.46393 0 274100 -407.46393 -407.46393 5.2092969e-08 3.162956e-08 1.1804904e-08 1.1284444e-07 -407.46393 0 274126 -407.46393 -407.46393 2.5118506e-09 2.6309055e-09 2.7725276e-09 2.1321187e-09 -407.46393 0 Loop time of 0.375474 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.463914115 -407.463932558 -407.463932558 Force two-norm initial, final = 0.107667 4.38561e-12 Force max component initial, final = 0.0853713 2.37838e-12 Final line search alpha, max atom move = 1 2.37838e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30138 | 0.30138 | 0.30138 | 0.0 | 80.27 Neigh | 0.00454 | 0.00454 | 0.00454 | 0.0 | 1.21 Comm | 0.015947 | 0.015947 | 0.015947 | 0.0 | 4.25 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.04 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.20 Other | | 0.0527 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 274126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274126 -407.48556 -407.48556 235.16107 323.81022 230.14413 151.52887 -407.48556 0 274200 -407.48564 -407.48564 0.10922948 0.18689239 1.2293094 -1.0885133 -407.48564 0 274300 -407.48564 -407.48564 0.0046960916 -0.0034679982 -0.0063993626 0.023955636 -407.48564 0 274400 -407.48564 -407.48564 0.012141917 0.010341144 0.1447505 -0.1186659 -407.48564 0 274460 -407.48564 -407.48564 -0.16066165 -0.26016506 -0.064238664 -0.15758122 -407.48564 0 Loop time of 0.161544 on 1 procs for 334 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.485563345 -407.48564166 -407.48564166 Force two-norm initial, final = 0.36559 0.000270596 Force max component initial, final = 0.277776 0.000223188 Final line search alpha, max atom move = 1 0.000223188 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12707 | 0.12707 | 0.12707 | 0.0 | 78.66 Neigh | 0.0058227 | 0.0058227 | 0.0058227 | 0.0 | 3.60 Comm | 0.0071199 | 0.0071199 | 0.0071199 | 0.0 | 4.41 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.03 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.19 Other | | 0.02118 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 22 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 : 274460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274460 -407.52236 -407.52236 397.38359 580.59943 391.04735 220.50399 -407.52236 0 274500 -407.52255 -407.52255 -2.8529319 6.7891118 -4.8076431 -10.540265 -407.52255 0 274600 -407.52256 -407.52256 0.75322435 0.6454929 1.1214476 0.4927325 -407.52256 0 274700 -407.52256 -407.52256 0.26275851 0.20548029 0.42708241 0.15571284 -407.52256 0 274800 -407.52256 -407.52256 0.18294556 0.16419898 0.0048406774 0.37979703 -407.52256 0 274900 -407.52256 -407.52256 0.00031613868 0.0024980907 -0.00055279848 -0.00099687619 -407.52256 0 275000 -407.52256 -407.52256 -6.4335565e-06 -1.2836042e-05 -3.8322671e-05 3.1858044e-05 -407.52256 0 275099 -407.52256 -407.52256 2.6321572e-06 -1.5140696e-06 -4.0710749e-06 1.3481616e-05 -407.52256 0 Loop time of 0.288462 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.522356276 -407.52255945 -407.52255945 Force two-norm initial, final = 0.631041 1.28366e-08 Force max component initial, final = 0.498141 1.15705e-08 Final line search alpha, max atom move = 1 1.15705e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22872 | 0.22872 | 0.22872 | 0.0 | 79.29 Neigh | 0.0090775 | 0.0090775 | 0.0090775 | 0.0 | 3.15 Comm | 0.012335 | 0.012335 | 0.012335 | 0.0 | 4.28 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.04 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.19 Other | | 0.03768 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 34 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 : 275099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275099 -407.57136 -407.57136 487.66777 765.43202 455.73909 241.8322 -407.57136 0 275100 -407.57145 -407.57145 -98.858043 56.342193 -106.45122 -246.4651 -407.57145 0 275200 -407.57165 -407.57165 -15.837003 -18.704067 -16.519953 -12.28699 -407.57165 0 275300 -407.57165 -407.57165 0.17379237 0.17291687 0.59796878 -0.24950852 -407.57165 0 275400 -407.57165 -407.57165 0.043668368 0.003604186 0.018788271 0.10861265 -407.57165 0 275500 -407.57165 -407.57165 0.0044084004 -8.3933242e-06 0.00092468363 0.012308911 -407.57165 0 275600 -407.57165 -407.57165 -0.00011169026 0.00079162983 -0.00010955488 -0.0010171457 -407.57165 0 275700 -407.57165 -407.57165 -6.3124798e-06 -3.8353062e-05 -2.4793212e-05 4.4208834e-05 -407.57165 0 275757 -407.57165 -407.57165 4.4775282e-07 5.6348521e-07 2.7681915e-07 5.0295409e-07 -407.57165 0 Loop time of 0.293958 on 1 procs for 658 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.571359792 -407.571651855 -407.571651855 Force two-norm initial, final = 0.793625 1.06339e-09 Force max component initial, final = 0.656904 4.83597e-10 Final line search alpha, max atom move = 1 4.83597e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23263 | 0.23263 | 0.23263 | 0.0 | 79.14 Neigh | 0.0098283 | 0.0098283 | 0.0098283 | 0.0 | 3.34 Comm | 0.012607 | 0.012607 | 0.012607 | 0.0 | 4.29 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.04 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.20 Other | | 0.0382 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275757 -407.63004 -407.63004 382.93538 753.11162 290.03745 105.65706 -407.63004 0 275800 -407.63026 -407.63026 -15.255924 -0.61172904 -26.82286 -18.333182 -407.63026 0 275900 -407.63027 -407.63027 -2.3122898 -2.2045658 -3.6044714 -1.1278321 -407.63027 0 276000 -407.63027 -407.63027 0.3826832 0.19295815 0.67952796 0.27556349 -407.63027 0 276100 -407.63027 -407.63027 -0.073210138 0.17053969 0.42261483 -0.81278494 -407.63027 0 276200 -407.63027 -407.63027 0.001685611 0.0083637874 -0.0012061215 -0.0021008329 -407.63027 0 276300 -407.63027 -407.63027 0.0010947741 0.0022172716 6.4430416e-05 0.0010026204 -407.63027 0 276395 -407.63027 -407.63027 -5.1804615e-05 0.00014695763 -0.00042778921 0.00012541774 -407.63027 0 Loop time of 0.288205 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.630044008 -407.630266594 -407.630266594 Force two-norm initial, final = 0.699819 4.18194e-07 Force max component initial, final = 0.646551 3.6736e-07 Final line search alpha, max atom move = 1 3.6736e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22853 | 0.22853 | 0.22853 | 0.0 | 79.29 Neigh | 0.0087523 | 0.0087523 | 0.0087523 | 0.0 | 3.04 Comm | 0.012368 | 0.012368 | 0.012368 | 0.0 | 4.29 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.18 Other | | 0.03795 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276395 -407.69245 -407.69245 39.112045 458.06922 -116.45823 -224.27485 -407.69245 0 276400 -407.69289 -407.69289 -401.76557 -423.374 -309.21622 -472.70648 -407.69289 0 276500 -407.69309 -407.69309 3.3340436 10.516196 8.3759715 -8.890037 -407.69309 0 276600 -407.69309 -407.69309 -0.924822 -3.1195479 0.14951046 0.19557146 -407.69309 0 276700 -407.69309 -407.69309 -0.026098134 -0.025072676 -0.0048276485 -0.048394078 -407.69309 0 276800 -407.69309 -407.69309 -0.01292803 -0.011616429 -0.010987486 -0.016180176 -407.69309 0 276900 -407.69309 -407.69309 7.1843737e-06 4.6243604e-06 8.2857321e-06 8.6430285e-06 -407.69309 0 277000 -407.69309 -407.69309 -1.038621e-07 -6.796078e-08 -1.9979417e-07 -4.3831351e-08 -407.69309 0 277061 -407.69309 -407.69309 -4.8689275e-09 -3.7170171e-09 -7.5016481e-09 -3.3881174e-09 -407.69309 0 Loop time of 0.293407 on 1 procs for 666 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.69245252 -407.693092018 -407.693092018 Force two-norm initial, final = 0.459619 1.10359e-11 Force max component initial, final = 0.393359 6.44309e-12 Final line search alpha, max atom move = 1 6.44309e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23323 | 0.23323 | 0.23323 | 0.0 | 79.49 Neigh | 0.0092328 | 0.0092328 | 0.0092328 | 0.0 | 3.15 Comm | 0.012405 | 0.012405 | 0.012405 | 0.0 | 4.23 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.04 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.18 Other | | 0.0379 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 277061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277061 -407.74971 -407.74971 -375.95804 38.803934 -575.6362 -591.04184 -407.74971 0 277100 -407.75162 -407.75162 -10.836841 86.057229 31.50003 -150.06778 -407.75162 0 277200 -407.7517 -407.7517 0.35936419 -0.87484524 0.93787026 1.0150676 -407.7517 0 277300 -407.7517 -407.7517 1.1930982 1.179475 0.39562943 2.0041901 -407.7517 0 277400 -407.7517 -407.7517 0.17638258 0.27149965 0.053168948 0.20447913 -407.7517 0 277500 -407.7517 -407.7517 0.31242568 0.27429054 1.0125845 -0.34959798 -407.7517 0 277600 -407.7517 -407.7517 0.046627279 0.20659321 -0.15312504 0.086413674 -407.7517 0 277675 -407.7517 -407.7517 -0.0062914751 -0.003612059 -0.0092142622 -0.0060481039 -407.7517 0 Loop time of 0.277089 on 1 procs for 614 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.74971133 -407.751700183 -407.751700183 Force two-norm initial, final = 0.730922 1.25557e-05 Force max component initial, final = 0.507555 7.91324e-06 Final line search alpha, max atom move = 1 7.91324e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21484 | 0.21484 | 0.21484 | 0.0 | 77.54 Neigh | 0.014689 | 0.014689 | 0.014689 | 0.0 | 5.30 Comm | 0.011897 | 0.011897 | 0.011897 | 0.0 | 4.29 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.17 Other | | 0.03508 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277675 -407.79619 -407.79619 -517.45076 -71.769286 -784.5122 -696.0708 -407.79619 0 277700 -407.79856 -407.79856 27.69371 15.728437 7.865066 59.487626 -407.79856 0 277800 -407.79867 -407.79867 16.468588 32.298813 2.8574353 14.249515 -407.79867 0 277900 -407.79868 -407.79868 0.79799191 0.6133781 1.3733422 0.40725541 -407.79868 0 278000 -407.79868 -407.79868 0.0038111101 0.01590474 0.04004662 -0.04451803 -407.79868 0 278100 -407.79868 -407.79868 -4.3734692e-07 -6.3210841e-06 6.0299772e-06 -1.0209339e-06 -407.79868 0 278193 -407.79868 -407.79868 -7.5483979e-10 -2.7283157e-09 -3.6468514e-10 8.2848145e-10 -407.79868 0 Loop time of 0.256936 on 1 procs for 518 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.796192996 -407.798684193 -407.798684193 Force two-norm initial, final = 0.923603 8.304e-12 Force max component initial, final = 0.673513 2.34094e-12 Final line search alpha, max atom move = 1 2.34094e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19112 | 0.19112 | 0.19112 | 0.0 | 74.39 Neigh | 0.021673 | 0.021673 | 0.021673 | 0.0 | 8.44 Comm | 0.011639 | 0.011639 | 0.011639 | 0.0 | 4.53 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.18 Other | | 0.03194 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278193 -407.82618 -407.82618 -342.83461 231.64555 -745.48333 -514.66605 -407.82618 0 278200 -407.82733 -407.82733 211.89724 294.01837 -56.057829 397.73116 -407.82733 0 278300 -407.8277 -407.8277 2.532935 -1.9158911 7.0554004 2.4592958 -407.8277 0 278400 -407.8277 -407.8277 0.54191403 1.4023765 0.64094787 -0.41758225 -407.8277 0 278500 -407.8277 -407.8277 0.21146482 0.29813258 0.16322843 0.17303345 -407.8277 0 278600 -407.8277 -407.8277 -0.0027915789 0.0061633068 -0.0027138707 -0.011824173 -407.8277 0 278665 -407.8277 -407.8277 0.0046850843 0.007696739 0.00023770286 0.0061208111 -407.8277 0 Loop time of 0.248956 on 1 procs for 472 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.826179151 -407.827703914 -407.827703914 Force two-norm initial, final = 0.815859 8.53226e-06 Force max component initial, final = 0.639772 6.60131e-06 Final line search alpha, max atom move = 1 6.60131e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18606 | 0.18606 | 0.18606 | 0.0 | 74.74 Neigh | 0.01799 | 0.01799 | 0.01799 | 0.0 | 7.23 Comm | 0.011321 | 0.011321 | 0.011321 | 0.0 | 4.55 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.04 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.18 Other | | 0.03303 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278665 -407.8326 -407.8326 -64.704723 699.56348 -664.12587 -229.55178 -407.8326 0 278700 -407.83326 -407.83326 -1.4440356 16.06752 -10.704432 -9.6951948 -407.83326 0 278800 -407.83328 -407.83328 -9.5751187 -18.082944 4.0526195 -14.695031 -407.83328 0 278900 -407.83328 -407.83328 -1.2292405 -0.79268823 -0.77134694 -2.1236862 -407.83328 0 279000 -407.83328 -407.83328 -0.46268732 -0.1924781 -0.25739567 -0.93818819 -407.83328 0 279100 -407.83328 -407.83328 -0.022887433 0.020846796 -0.14145892 0.051949827 -407.83328 0 279200 -407.83328 -407.83328 -0.00033989109 -0.00021948234 0.00055208912 -0.00135228 -407.83328 0 279300 -407.83328 -407.83328 -0.00022026861 -0.00036051009 -4.6504137e-05 -0.00025379161 -407.83328 0 279400 -407.83328 -407.83328 3.3362233e-07 -1.1077247e-05 1.2673983e-05 -5.9586848e-07 -407.83328 0 279500 -407.83328 -407.83328 3.9155819e-08 -5.0998784e-09 5.9172323e-08 6.3395012e-08 -407.83328 0 279560 -407.83328 -407.83328 3.7649898e-10 1.446235e-09 -2.350536e-09 2.0337979e-09 -407.83328 0 Loop time of 0.405919 on 1 procs for 895 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.832600966 -407.833280855 -407.833280855 Force two-norm initial, final = 0.853957 4.35978e-12 Force max component initial, final = 0.600217 2.01773e-12 Final line search alpha, max atom move = 1 2.01773e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32645 | 0.32645 | 0.32645 | 0.0 | 80.42 Neigh | 0.01149 | 0.01149 | 0.01149 | 0.0 | 2.83 Comm | 0.0167 | 0.0167 | 0.0167 | 0.0 | 4.11 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.05 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.19 Other | | 0.0503 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279560 -407.81216 -407.81216 200.51682 1101.1906 -594.11933 94.47914 -407.81216 0 279600 -407.81295 -407.81295 -2.9517624 -2.5597095 -1.7435726 -4.5520051 -407.81295 0 279700 -407.81296 -407.81296 7.159597 -7.5859411 -11.878615 40.943348 -407.81296 0 279800 -407.81297 -407.81297 0.57194735 1.2070114 0.29899845 0.20983218 -407.81297 0 279900 -407.81297 -407.81297 0.50559909 0.15570563 1.0854391 0.27565256 -407.81297 0 280000 -407.81297 -407.81297 0.092500365 0.19653179 0.022874677 0.058094626 -407.81297 0 280100 -407.81297 -407.81297 0.014796932 0.05544712 -0.034967296 0.02391097 -407.81297 0 280200 -407.81297 -407.81297 0.015203913 0.006694092 0.054129781 -0.015212133 -407.81297 0 280300 -407.81297 -407.81297 0.0012321178 0.0012229733 0.0011761022 0.0012972779 -407.81297 0 280374 -407.81297 -407.81297 4.3888588e-07 2.3646803e-06 -1.5767212e-06 5.2869859e-07 -407.81297 0 Loop time of 0.385395 on 1 procs for 814 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.812158864 -407.812967706 -407.812967706 Force two-norm initial, final = 1.07882 3.62487e-09 Force max component initial, final = 0.944751 2.02744e-09 Final line search alpha, max atom move = 1 2.02744e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31176 | 0.31176 | 0.31176 | 0.0 | 80.89 Neigh | 0.0089712 | 0.0089712 | 0.0089712 | 0.0 | 2.33 Comm | 0.015036 | 0.015036 | 0.015036 | 0.0 | 3.90 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.18 Other | | 0.04882 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 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 : 280374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280374 -407.77126 -407.77126 280.16145 1077.5397 -542.41621 305.36087 -407.77126 0 280400 -407.77241 -407.77241 31.967505 33.016073 40.139492 22.746951 -407.77241 0 280500 -407.77245 -407.77245 -3.7495261 -26.258006 6.7249425 8.2844857 -407.77245 0 280600 -407.77245 -407.77245 0.74181223 0.27688455 1.8136411 0.13491103 -407.77245 0 280700 -407.77245 -407.77245 0.26228012 0.50696526 0.18931829 0.090556826 -407.77245 0 280800 -407.77245 -407.77245 -0.0057958976 -0.016428892 -0.017711484 0.016752683 -407.77245 0 280900 -407.77245 -407.77245 -0.0015530185 -0.0020893331 -0.0018747111 -0.0006950114 -407.77245 0 281000 -407.77245 -407.77245 -3.9513645e-06 2.5096293e-06 -1.6411973e-06 -1.2722526e-05 -407.77245 0 281100 -407.77245 -407.77245 2.8364231e-07 -1.1388763e-07 3.3864823e-07 6.2616632e-07 -407.77245 0 281163 -407.77245 -407.77245 2.0894176e-08 -2.1971822e-09 7.6480588e-08 -1.1600877e-08 -407.77245 0 Loop time of 0.37909 on 1 procs for 789 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.771257242 -407.772451513 -407.772451513 Force two-norm initial, final = 1.07312 7.01288e-11 Force max component initial, final = 0.924574 6.56751e-11 Final line search alpha, max atom move = 1 6.56751e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30203 | 0.30203 | 0.30203 | 0.0 | 79.67 Neigh | 0.013129 | 0.013129 | 0.013129 | 0.0 | 3.46 Comm | 0.015364 | 0.015364 | 0.015364 | 0.0 | 4.05 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.04 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.19 Other | | 0.04768 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281163 -407.72406 -407.72406 150.36179 619.87453 -492.21868 323.42951 -407.72406 0 281200 -407.72505 -407.72505 -71.102215 -94.475043 -1.1827889 -117.64881 -407.72505 0 281300 -407.7251 -407.7251 0.74847727 0.81502094 0.33572125 1.0946896 -407.7251 0 281400 -407.7251 -407.7251 -0.19222282 -0.51074247 -0.17823803 0.11231204 -407.7251 0 281500 -407.7251 -407.7251 -0.050214878 0.27032888 -0.13387748 -0.28709603 -407.7251 0 281600 -407.7251 -407.7251 0.11460573 0.28863891 0.076450669 -0.021272383 -407.7251 0 281700 -407.7251 -407.7251 -0.010755126 -0.021429413 0.087769406 -0.098605369 -407.7251 0 281800 -407.7251 -407.7251 -0.020220928 -0.18761778 0.032477936 0.094477063 -407.7251 0 281900 -407.7251 -407.7251 0.00028822939 -0.0067169687 0.0042361062 0.0033455506 -407.7251 0 282000 -407.7251 -407.7251 0.0062778092 0.010135169 0.016016168 -0.0073179097 -407.7251 0 282100 -407.7251 -407.7251 0.001075588 0.0008198853 0.00080560999 0.0016012688 -407.7251 0 282200 -407.7251 -407.7251 0.00018619183 0.00052932326 -9.6157954e-05 0.00012541019 -407.7251 0 282300 -407.7251 -407.7251 4.6310776e-07 4.7091233e-07 5.2793253e-07 3.9047841e-07 -407.7251 0 282393 -407.7251 -407.7251 -2.6194971e-09 -5.6262994e-09 -3.5666321e-09 1.3344403e-09 -407.7251 0 Loop time of 0.58666 on 1 procs for 1230 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.724062972 -407.725100832 -407.725100832 Force two-norm initial, final = 0.742731 8.73247e-12 Force max component initial, final = 0.531987 4.82691e-12 Final line search alpha, max atom move = 1 4.82691e-12 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46674 | 0.46674 | 0.46674 | 0.0 | 79.56 Neigh | 0.019485 | 0.019485 | 0.019485 | 0.0 | 3.32 Comm | 0.024557 | 0.024557 | 0.024557 | 0.0 | 4.19 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.04 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.19 Other | | 0.07451 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282393 -407.67384 -407.67384 -107.14082 -118.43901 -400.24603 197.26258 -407.67384 0 282400 -407.67416 -407.67416 80.986575 310.152 -231.46923 164.27696 -407.67416 0 282500 -407.67428 -407.67428 0.15493849 -0.87442432 0.56357356 0.77566624 -407.67428 0 282600 -407.67428 -407.67428 0.88679915 0.1989286 0.95622613 1.5052427 -407.67428 0 282700 -407.67428 -407.67428 0.065456373 0.14332104 0.0080596379 0.044988441 -407.67428 0 282800 -407.67428 -407.67428 4.6438962e-05 -0.0021190555 0.002546137 -0.00028776455 -407.67428 0 282900 -407.67428 -407.67428 -1.5744836e-08 5.6258874e-08 -3.6587948e-08 -6.6905434e-08 -407.67428 0 283000 -407.67428 -407.67428 -8.7000645e-09 -2.0891114e-08 -2.8516908e-08 2.3307829e-08 -407.67428 0 283011 -407.67428 -407.67428 -2.90936e-10 -1.3338923e-09 7.0298813e-10 -2.4190381e-10 -407.67428 0 Loop time of 0.291594 on 1 procs for 618 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.673838114 -407.674284278 -407.674284278 Force two-norm initial, final = 0.405064 3.47527e-12 Force max component initial, final = 0.343541 1.14483e-12 Final line search alpha, max atom move = 1 1.14483e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23203 | 0.23203 | 0.23203 | 0.0 | 79.57 Neigh | 0.010149 | 0.010149 | 0.010149 | 0.0 | 3.48 Comm | 0.012173 | 0.012173 | 0.012173 | 0.0 | 4.17 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.05 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.17 Other | | 0.0366 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283011 -407.60371 -407.60371 -335.59128 -822.99457 -303.30815 119.52887 -407.60371 0 283100 -407.60403 -407.60403 0.52481946 0.72308386 -1.2066665 2.0580411 -407.60403 0 283200 -407.60403 -407.60403 0.0023960849 0.015645425 -0.13019761 0.12174044 -407.60403 0 283300 -407.60403 -407.60403 -0.0024257029 -0.096994591 0.029777384 0.059940098 -407.60403 0 283400 -407.60403 -407.60403 3.7253529e-05 0.00034631173 -0.00012509161 -0.00010945953 -407.60403 0 283500 -407.60403 -407.60403 8.3765764e-06 -0.00034561645 0.00041360867 -4.2862483e-05 -407.60403 0 283600 -407.60403 -407.60403 1.0641148e-06 1.9547577e-07 2.4028926e-06 5.9397587e-07 -407.60403 0 283700 -407.60403 -407.60403 1.2629879e-08 3.5265168e-08 9.4121012e-09 -6.7876328e-09 -407.60403 0 283713 -407.60403 -407.60403 -8.6429798e-10 -9.3588586e-10 -3.9883429e-10 -1.2581738e-09 -407.60403 0 Loop time of 0.321018 on 1 procs for 702 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.603712601 -407.604032563 -407.604032563 Force two-norm initial, final = 0.761933 2.35374e-12 Force max component initial, final = 0.706348 1.0794e-12 Final line search alpha, max atom move = 1 1.0794e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25858 | 0.25858 | 0.25858 | 0.0 | 80.55 Neigh | 0.0071843 | 0.0071843 | 0.0071843 | 0.0 | 2.24 Comm | 0.013149 | 0.013149 | 0.013149 | 0.0 | 4.10 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.04 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.18 Other | | 0.04139 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283713 -407.50474 -407.50474 -468.09371 -1241.9466 -294.79843 132.46393 -407.50474 0 283800 -407.50526 -407.50526 -0.08550358 -0.0044766456 -0.35864701 0.10661291 -407.50526 0 283900 -407.50526 -407.50526 0.081167726 -0.025670086 0.11886943 0.15030383 -407.50526 0 284000 -407.50526 -407.50526 0.016607853 -0.0025315785 0.024560109 0.027795028 -407.50526 0 284100 -407.50526 -407.50526 -0.0016790989 -0.0035806061 -0.0025292053 0.0010725146 -407.50526 0 284200 -407.50526 -407.50526 -5.9009991e-05 -5.5555949e-05 -6.7063983e-05 -5.4410041e-05 -407.50526 0 284213 -407.50526 -407.50526 3.0433274e-06 1.6003429e-05 -3.3754397e-06 -3.4980074e-06 -407.50526 0 Loop time of 0.228243 on 1 procs for 500 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.504737215 -407.50526283 -407.50526283 Force two-norm initial, final = 1.10273 1.52423e-08 Force max component initial, final = 1.06567 1.37369e-08 Final line search alpha, max atom move = 1 1.37369e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18085 | 0.18085 | 0.18085 | 0.0 | 79.23 Neigh | 0.0088322 | 0.0088322 | 0.0088322 | 0.0 | 3.87 Comm | 0.0094161 | 0.0094161 | 0.0094161 | 0.0 | 4.13 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.04 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.18 Other | | 0.02866 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 284213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284213 -407.39068 -407.39068 -535.43614 -1394.0121 -367.12504 154.82875 -407.39068 0 284300 -407.3913 -407.3913 -0.7526582 -0.63918037 -0.33193514 -1.2868591 -407.3913 0 284400 -407.3913 -407.3913 0.18015672 0.87740576 -0.23624978 -0.10068581 -407.3913 0 284500 -407.3913 -407.3913 0.042759633 0.12837829 -0.011110621 0.011011228 -407.3913 0 284600 -407.3913 -407.3913 0.0015501181 0.0020241967 0.0010346658 0.0015914917 -407.3913 0 284700 -407.3913 -407.3913 5.5017621e-09 1.3731455e-07 -1.2554509e-07 4.735822e-09 -407.3913 0 284800 -407.3913 -407.3913 7.6285972e-09 4.3600565e-08 1.3927231e-08 -3.4642005e-08 -407.3913 0 284849 -407.3913 -407.3913 -2.4743126e-10 -6.6766061e-10 -2.3705561e-09 2.2959229e-09 -407.3913 0 Loop time of 0.314651 on 1 procs for 636 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.390684843 -407.391303388 -407.391303388 Force two-norm initial, final = 1.24509 4.07931e-12 Force max component initial, final = 1.19578 2.03252e-12 Final line search alpha, max atom move = 1 2.03252e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25043 | 0.25043 | 0.25043 | 0.0 | 79.59 Neigh | 0.0092199 | 0.0092199 | 0.0092199 | 0.0 | 2.93 Comm | 0.013172 | 0.013172 | 0.013172 | 0.0 | 4.19 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.19 Other | | 0.04114 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 284849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284849 -407.27864 -407.27864 -439.49362 -1225.1024 -364.09627 270.71779 -407.27864 0 284900 -407.27945 -407.27945 -1.9177336 -5.6624826 -1.9942382 1.90352 -407.27945 0 285000 -407.27946 -407.27946 -3.2800525 2.1282673 -10.919964 -1.0484605 -407.27946 0 285100 -407.27946 -407.27946 -0.32231663 -0.15572372 -0.4344757 -0.37675046 -407.27946 0 285176 -407.27946 -407.27946 0.029886081 0.021548426 0.040192997 0.02791682 -407.27946 0 Loop time of 0.175362 on 1 procs for 327 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.278644085 -407.279461762 -407.279461762 Force two-norm initial, final = 1.12382 5.46743e-05 Force max component initial, final = 1.05052 3.44535e-05 Final line search alpha, max atom move = 1 3.44535e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13234 | 0.13234 | 0.13234 | 0.0 | 75.47 Neigh | 0.013786 | 0.013786 | 0.013786 | 0.0 | 7.86 Comm | 0.0075874 | 0.0075874 | 0.0075874 | 0.0 | 4.33 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.16 Other | | 0.02131 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285176 -407.17683 -407.17683 -232.16095 -874.53948 -267.85735 445.91396 -407.17683 0 285200 -407.17789 -407.17789 -17.138022 -10.363627 -22.940221 -18.110218 -407.17789 0 285300 -407.17798 -407.17798 -1.5002593 -3.1454699 -2.2014634 0.84615542 -407.17798 0 285400 -407.17799 -407.17799 -0.18937372 -0.23756311 0.77795696 -1.108515 -407.17799 0 285500 -407.17799 -407.17799 0.091292428 0.091042225 0.11500648 0.067828577 -407.17799 0 285600 -407.17799 -407.17799 -0.06571286 -0.095131359 -0.034271998 -0.067735224 -407.17799 0 285700 -407.17799 -407.17799 0.00093770731 0.00090763716 0.0010018126 0.00090367219 -407.17799 0 285800 -407.17799 -407.17799 -1.5940245e-07 -3.8837505e-07 1.7755159e-07 -2.6738391e-07 -407.17799 0 285900 -407.17799 -407.17799 3.2671679e-09 4.9342868e-09 1.505193e-08 -1.0184714e-08 -407.17799 0 286000 -407.17799 -407.17799 -1.8388449e-08 -2.6997771e-08 -1.3933414e-08 -1.4234161e-08 -407.17799 0 286038 -407.17799 -407.17799 -9.2268029e-09 -1.1197951e-08 -3.9535817e-09 -1.2528876e-08 -407.17799 0 Loop time of 0.387818 on 1 procs for 862 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.176830212 -407.177987686 -407.177987686 Force two-norm initial, final = 0.881564 1.48841e-11 Force max component initial, final = 0.749709 1.07362e-11 Final line search alpha, max atom move = 1 1.07362e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30727 | 0.30727 | 0.30727 | 0.0 | 79.23 Neigh | 0.017896 | 0.017896 | 0.017896 | 0.0 | 4.61 Comm | 0.015916 | 0.015916 | 0.015916 | 0.0 | 4.10 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.04 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.17 Other | | 0.04593 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286038 -407.08797 -407.08797 -95.780842 -643.67325 -179.4527 535.78342 -407.08797 0 286100 -407.08931 -407.08931 6.8995549 18.602355 6.258179 -4.1618689 -407.08931 0 286200 -407.08935 -407.08935 -12.042772 -23.17373 -6.8126982 -6.1418886 -407.08935 0 286300 -407.08935 -407.08935 0.22476895 0.44295389 -0.25228697 0.48363993 -407.08935 0 286400 -407.08935 -407.08935 -0.062058933 -0.068827521 -0.1951064 0.077757124 -407.08935 0 286500 -407.08935 -407.08935 0.0027752216 0.0018059909 0.0021906253 0.0043290486 -407.08935 0 286586 -407.08935 -407.08935 0.00033451585 -0.00042093485 0.00041469967 0.0010097827 -407.08935 0 Loop time of 0.275957 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.087967511 -407.089348989 -407.089348989 Force two-norm initial, final = 0.748253 1.05664e-06 Force max component initial, final = 0.551739 8.65305e-07 Final line search alpha, max atom move = 1 8.65305e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21529 | 0.21529 | 0.21529 | 0.0 | 78.02 Neigh | 0.014349 | 0.014349 | 0.014349 | 0.0 | 5.20 Comm | 0.011716 | 0.011716 | 0.011716 | 0.0 | 4.25 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.04 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.17 Other | | 0.03402 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286586 -407.01416 -407.01416 -22.648043 -474.65648 -122.31278 529.02513 -407.01416 0 286600 -407.01528 -407.01528 -2.3680369 22.319739 -36.752307 7.3284572 -407.01528 0 286700 -407.01543 -407.01543 -0.055898005 1.981519 -5.0139202 2.8647072 -407.01543 0 286800 -407.01544 -407.01544 0.35372397 0.1541342 0.38416795 0.52286974 -407.01544 0 286900 -407.01544 -407.01544 0.19884772 0.085356145 0.39788312 0.1133039 -407.01544 0 287000 -407.01544 -407.01544 -0.07815481 0.010328658 -0.21487176 -0.029921327 -407.01544 0 287100 -407.01544 -407.01544 -0.0020121985 0.071299559 -0.077422561 8.640637e-05 -407.01544 0 287200 -407.01544 -407.01544 0.003817579 0.0095350224 0.014850424 -0.012932709 -407.01544 0 287300 -407.01544 -407.01544 -0.0010020514 -0.00064883507 -0.001338538 -0.0010187811 -407.01544 0 287317 -407.01544 -407.01544 0.0016139252 0.0016358808 0.0015619772 0.0016439178 -407.01544 0 Loop time of 0.359837 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.014158028 -407.015444896 -407.015444896 Force two-norm initial, final = 0.634192 3.09778e-06 Force max component initial, final = 0.453466 1.40883e-06 Final line search alpha, max atom move = 1 1.40883e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28161 | 0.28161 | 0.28161 | 0.0 | 78.26 Neigh | 0.018407 | 0.018407 | 0.018407 | 0.0 | 5.12 Comm | 0.015147 | 0.015147 | 0.015147 | 0.0 | 4.21 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.05 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.19 Other | | 0.0438 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287317 -406.95756 -406.95756 28.316528 -315.07392 -81.922111 481.94562 -406.95756 0 287400 -406.95859 -406.95859 2.6704018 0.35856817 8.0753035 -0.42266639 -406.95859 0 287500 -406.95861 -406.95861 1.7479922 1.0144168 1.4992416 2.7303182 -406.95861 0 287600 -406.95861 -406.95861 -0.43046645 -1.4695331 0.86539264 -0.68725891 -406.95861 0 287700 -406.95861 -406.95861 -0.44762706 0.12229089 -0.39370858 -1.0714635 -406.95861 0 287800 -406.95861 -406.95861 -0.088544756 -0.10125662 -0.063790117 -0.10058753 -406.95861 0 287900 -406.95861 -406.95861 0.045749657 0.038238305 0.027905672 0.071104994 -406.95861 0 288000 -406.95861 -406.95861 -0.010711208 -0.010940938 -0.014715768 -0.0064769171 -406.95861 0 288100 -406.95861 -406.95861 0.0002803007 0.00013562285 0.00039974202 0.00030553724 -406.95861 0 288200 -406.95861 -406.95861 -4.9753868e-08 -2.3027198e-08 -5.7691492e-08 -6.8542915e-08 -406.95861 0 288300 -406.95861 -406.95861 -1.9104436e-08 -1.8475178e-08 -2.3207208e-08 -1.5630923e-08 -406.95861 0 288310 -406.95861 -406.95861 -1.9546552e-09 -1.8588138e-08 -1.9877508e-09 1.4711923e-08 -406.95861 0 Loop time of 0.478485 on 1 procs for 993 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.957560322 -406.958607117 -406.958607117 Force two-norm initial, final = 0.514861 2.09798e-11 Force max component initial, final = 0.413133 1.5938e-11 Final line search alpha, max atom move = 1 1.5938e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3806 | 0.3806 | 0.3806 | 0.0 | 79.54 Neigh | 0.018103 | 0.018103 | 0.018103 | 0.0 | 3.78 Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 4.07 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.04 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.19 Other | | 0.05923 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288310 -406.91954 -406.91954 50.540393 -179.559 -49.343929 380.52411 -406.91954 0 288400 -406.92021 -406.92021 -1.4008511 -13.327683 -0.17254925 9.2976788 -406.92021 0 288500 -406.92021 -406.92021 1.5979363 2.9136418 0.95505681 0.92511015 -406.92021 0 288600 -406.92021 -406.92021 0.020121159 0.11384383 0.091507739 -0.14498809 -406.92021 0 288700 -406.92021 -406.92021 -0.0015243539 0.025284946 0.011514558 -0.041372566 -406.92021 0 288800 -406.92021 -406.92021 -0.00034872613 -0.00052261026 -5.2311366e-05 -0.00047125676 -406.92021 0 288891 -406.92021 -406.92021 8.191444e-06 5.1257366e-06 9.8252988e-06 9.6232964e-06 -406.92021 0 Loop time of 0.281818 on 1 procs for 581 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.91954311 -406.920212128 -406.920212128 Force two-norm initial, final = 0.377549 1.26217e-08 Force max component initial, final = 0.32622 8.42377e-09 Final line search alpha, max atom move = 1 8.42377e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22211 | 0.22211 | 0.22211 | 0.0 | 78.81 Neigh | 0.012872 | 0.012872 | 0.012872 | 0.0 | 4.57 Comm | 0.011691 | 0.011691 | 0.011691 | 0.0 | 4.15 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.18 Other | | 0.03456 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288891 -406.89944 -406.89944 38.633687 -84.526329 -24.381465 224.80885 -406.89944 0 288900 -406.89964 -406.89964 51.458638 -1.5824343 56.561296 99.397053 -406.89964 0 289000 -406.8997 -406.8997 1.4489062 5.3560933 0.35757799 -1.3669525 -406.8997 0 289100 -406.8997 -406.8997 -1.2543915 -1.8427959 -0.54569304 -1.3746857 -406.8997 0 289200 -406.8997 -406.8997 1.885496 0.57377977 3.3220596 1.7606487 -406.8997 0 289277 -406.8997 -406.8997 0.12196995 0.13195489 0.13234458 0.10161038 -406.8997 0 Loop time of 0.192805 on 1 procs for 386 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.89944374 -406.89970235 -406.89970235 Force two-norm initial, final = 0.21678 0.000211617 Force max component initial, final = 0.192743 0.000113473 Final line search alpha, max atom move = 1 0.000113473 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1506 | 0.1506 | 0.1506 | 0.0 | 78.11 Neigh | 0.0097299 | 0.0097299 | 0.0097299 | 0.0 | 5.05 Comm | 0.0080643 | 0.0080643 | 0.0080643 | 0.0 | 4.18 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.04 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.17 Other | | 0.024 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289277 -406.89537 -406.89537 8.9194424 -16.949527 -4.9168022 48.624656 -406.89537 0 289300 -406.89542 -406.89542 -1.1287044 7.1886671 0.62452502 -11.199305 -406.89542 0 289400 -406.89543 -406.89543 1.0363407 -3.177335 3.7389226 2.5474345 -406.89543 0 289500 -406.89543 -406.89543 0.078394572 0.13961712 0.14399359 -0.048426988 -406.89543 0 289600 -406.89543 -406.89543 0.0034657716 -0.011186812 -0.0014809805 0.023065107 -406.89543 0 289700 -406.89543 -406.89543 2.3797184e-07 -7.0527019e-06 6.6978429e-06 1.0687746e-06 -406.89543 0 289727 -406.89543 -406.89543 4.7373337e-07 1.1135164e-06 -2.7216248e-07 5.7984621e-07 -406.89543 0 Loop time of 0.201244 on 1 procs for 450 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.895372244 -406.895426073 -406.895426073 Force two-norm initial, final = 0.0532626 1.13953e-09 Force max component initial, final = 0.0416913 9.5476e-10 Final line search alpha, max atom move = 1 9.5476e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16383 | 0.16383 | 0.16383 | 0.0 | 81.41 Neigh | 0.0038478 | 0.0038478 | 0.0038478 | 0.0 | 1.91 Comm | 0.0080242 | 0.0080242 | 0.0080242 | 0.0 | 3.99 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.17 Other | | 0.02512 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 289727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289727 -406.90681 -406.90681 -21.122402 47.201822 14.706402 -125.27543 -406.90681 0 289800 -406.90692 -406.90692 1.8667172 -7.1317171 8.3053049 4.4265637 -406.90692 0 289900 -406.90692 -406.90692 1.1824626 2.2638668 -0.04674298 1.330264 -406.90692 0 290000 -406.90692 -406.90692 0.20107195 0.61334686 0.25683384 -0.26696486 -406.90692 0 290100 -406.90692 -406.90692 -0.040468471 0.080986614 -0.095064412 -0.10732762 -406.90692 0 290200 -406.90692 -406.90692 0.074680725 0.14322797 0.014115335 0.066698871 -406.90692 0 290300 -406.90692 -406.90692 -0.030619007 -0.013532183 -0.030154975 -0.048169863 -406.90692 0 290313 -406.90692 -406.90692 0.0015400993 0.003913021 -0.0032518443 0.003959121 -406.90692 0 Loop time of 0.266456 on 1 procs for 586 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.906809209 -406.906918805 -406.906918805 Force two-norm initial, final = 0.1226 8.25933e-06 Force max component initial, final = 0.107414 3.3947e-06 Final line search alpha, max atom move = 1 3.3947e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21689 | 0.21689 | 0.21689 | 0.0 | 81.40 Neigh | 0.0052443 | 0.0052443 | 0.0052443 | 0.0 | 1.97 Comm | 0.010587 | 0.010587 | 0.010587 | 0.0 | 3.97 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.17 Other | | 0.03316 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 290313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290313 -406.93494 -406.93494 -42.682681 123.84655 38.105648 -290.00024 -406.93494 0 290400 -406.93536 -406.93536 8.9933743 -2.5099769 16.962693 12.527407 -406.93536 0 290500 -406.93536 -406.93536 0.92008237 0.038766357 2.0487914 0.6726894 -406.93536 0 290600 -406.93537 -406.93537 2.267566 1.6104453 3.7700544 1.4221983 -406.93537 0 290700 -406.93537 -406.93537 0.12814053 0.050061955 0.15401328 0.18034636 -406.93537 0 290800 -406.93537 -406.93537 0.02114515 0.029036155 0.067544837 -0.033145541 -406.93537 0 290900 -406.93537 -406.93537 0.0036989403 0.0020832281 -0.0015939322 0.010607525 -406.93537 0 291000 -406.93537 -406.93537 0.010614999 0.011206868 -0.025365127 0.046003256 -406.93537 0 291100 -406.93537 -406.93537 -8.5410757e-05 0.0021969948 -0.0020154595 -0.0004377676 -406.93537 0 291200 -406.93537 -406.93537 -2.337763e-07 -4.4445066e-06 7.1898576e-06 -3.4466799e-06 -406.93537 0 291202 -406.93537 -406.93537 2.7684519e-06 1.0667218e-05 2.1327844e-06 -4.4946462e-06 -406.93537 0 Loop time of 0.422796 on 1 procs for 889 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.934942195 -406.935365173 -406.935365173 Force two-norm initial, final = 0.283843 1.05672e-08 Force max component initial, final = 0.248644 9.1448e-09 Final line search alpha, max atom move = 1 9.1448e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34412 | 0.34412 | 0.34412 | 0.0 | 81.39 Neigh | 0.0073788 | 0.0073788 | 0.0073788 | 0.0 | 1.75 Comm | 0.016996 | 0.016996 | 0.016996 | 0.0 | 4.02 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.05 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.20 Other | | 0.05325 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 291202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291202 -406.98137 -406.98137 -38.268138 234.46117 67.609039 -416.87462 -406.98137 0 291300 -406.98218 -406.98218 -3.1728194 -2.9610975 -1.4710891 -5.0862715 -406.98218 0 291400 -406.9822 -406.9822 -0.33899178 -0.5874795 -0.17062476 -0.2588711 -406.9822 0 291500 -406.9822 -406.9822 -0.14371941 -0.41505102 -0.1593091 0.14320188 -406.9822 0 291600 -406.9822 -406.9822 0.26952874 0.1802593 0.42220243 0.20612449 -406.9822 0 291700 -406.9822 -406.9822 0.29309042 0.17336904 0.15057805 0.55532416 -406.9822 0 291800 -406.9822 -406.9822 0.10160087 0.19954544 0.0075068926 0.097750268 -406.9822 0 291900 -406.9822 -406.9822 0.16655467 0.29762174 0.16929517 0.032747119 -406.9822 0 291976 -406.9822 -406.9822 0.018519022 -0.014650327 0.02956058 0.040646812 -406.9822 0 Loop time of 0.367811 on 1 procs for 774 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.98137119 -406.982195443 -406.982195443 Force two-norm initial, final = 0.428791 5.62667e-05 Force max component initial, final = 0.3574 3.48513e-05 Final line search alpha, max atom move = 1 3.48513e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2959 | 0.2959 | 0.2959 | 0.0 | 80.45 Neigh | 0.010129 | 0.010129 | 0.010129 | 0.0 | 2.75 Comm | 0.015143 | 0.015143 | 0.015143 | 0.0 | 4.12 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.04 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.19 Other | | 0.04581 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291976 -407.04595 -407.04595 -1.6309258 379.14448 104.41535 -488.45261 -407.04595 0 292000 -407.04699 -407.04699 -16.605781 -54.744555 -61.183762 66.110976 -407.04699 0 292100 -407.04709 -407.04709 -1.8313128 -8.3987576 -1.4272846 4.3321038 -407.04709 0 292200 -407.04709 -407.04709 -0.12043156 -0.60132736 0.21911512 0.020917545 -407.04709 0 292300 -407.04709 -407.04709 0.050571547 -0.081832632 0.17117719 0.062370084 -407.04709 0 292400 -407.04709 -407.04709 0.00017838841 0.0029046755 -0.00049204742 -0.0018774629 -407.04709 0 292500 -407.04709 -407.04709 4.7277136e-06 2.1243233e-05 -2.3840005e-05 1.6779913e-05 -407.04709 0 292600 -407.04709 -407.04709 -6.4555337e-08 -4.8475406e-07 -3.7329319e-07 6.6438124e-07 -407.04709 0 292661 -407.04709 -407.04709 1.5865884e-07 3.0359614e-08 2.5389887e-07 1.9171804e-07 -407.04709 0 Loop time of 0.315872 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.04595385 -407.047090931 -407.047090931 Force two-norm initial, final = 0.552997 2.79691e-10 Force max component initial, final = 0.418729 2.17647e-10 Final line search alpha, max atom move = 1 2.17647e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25008 | 0.25008 | 0.25008 | 0.0 | 79.17 Neigh | 0.014424 | 0.014424 | 0.014424 | 0.0 | 4.57 Comm | 0.012792 | 0.012792 | 0.012792 | 0.0 | 4.05 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.18 Other | | 0.03791 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292661 -407.12668 -407.12668 57.675417 539.35566 147.32234 -513.65174 -407.12668 0 292700 -407.12791 -407.12791 -41.45151 -39.12084 -97.611152 12.377461 -407.12791 0 292800 -407.12798 -407.12798 1.289675 1.7034665 2.38519 -0.21963156 -407.12798 0 292900 -407.12798 -407.12798 -0.18053983 -0.29698751 3.7478886e-05 -0.24466947 -407.12798 0 293000 -407.12798 -407.12798 -0.14910911 -0.11364314 0.17955616 -0.51324035 -407.12798 0 293100 -407.12798 -407.12798 0.039722934 -0.43737557 -0.0065054465 0.56304982 -407.12798 0 293200 -407.12798 -407.12798 0.029819296 0.016517021 0.062635265 0.010305603 -407.12798 0 293300 -407.12798 -407.12798 0.0031789915 0.0092684828 0.0061561586 -0.0058876671 -407.12798 0 293400 -407.12798 -407.12798 -9.2072085e-06 -4.6233026e-05 3.3109296e-05 -1.4497895e-05 -407.12798 0 293500 -407.12798 -407.12798 3.5385323e-09 1.2495127e-08 -6.9453732e-09 5.065843e-09 -407.12798 0 293595 -407.12798 -407.12798 -7.0353967e-09 -1.1730655e-08 -6.592684e-11 -9.3096081e-09 -407.12798 0 Loop time of 0.441264 on 1 procs for 934 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.126678758 -407.127978553 -407.127978553 Force two-norm initial, final = 0.665101 1.30763e-11 Force max component initial, final = 0.462333 1.00523e-11 Final line search alpha, max atom move = 1 1.00523e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34761 | 0.34761 | 0.34761 | 0.0 | 78.78 Neigh | 0.021408 | 0.021408 | 0.021408 | 0.0 | 4.85 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 4.10 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.04 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.17 Other | | 0.05321 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293595 -407.22141 -407.22141 154.02596 732.58244 215.8189 -486.32346 -407.22141 0 293600 -407.22211 -407.22211 -496.09323 -939.10872 -375.96485 -173.20611 -407.22211 0 293700 -407.22266 -407.22266 18.667125 12.192376 27.536249 16.272749 -407.22266 0 293800 -407.22266 -407.22266 0.61157839 1.304974 0.045067399 0.48469375 -407.22266 0 293900 -407.22267 -407.22267 0.14377161 0.045399615 0.14837329 0.23754192 -407.22267 0 294000 -407.22267 -407.22267 -0.26005913 -0.2914345 -0.14364919 -0.3450937 -407.22267 0 294100 -407.22267 -407.22267 0.0053867398 0.007767008 0.0046814101 0.0037118012 -407.22267 0 294200 -407.22267 -407.22267 0.0007982272 -0.0035152004 0.00339758 0.0025123019 -407.22267 0 294246 -407.22267 -407.22267 9.4009769e-05 -0.00018431694 0.00072769504 -0.0002613488 -407.22267 0 Loop time of 0.309784 on 1 procs for 651 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.22140935 -407.222665062 -407.222665062 Force two-norm initial, final = 0.787062 9.68527e-07 Force max component initial, final = 0.627946 6.23812e-07 Final line search alpha, max atom move = 1 6.23812e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24348 | 0.24348 | 0.24348 | 0.0 | 78.60 Neigh | 0.014877 | 0.014877 | 0.014877 | 0.0 | 4.80 Comm | 0.012809 | 0.012809 | 0.012809 | 0.0 | 4.13 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.04 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.17 Other | | 0.03796 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294246 -407.32848 -407.32848 325.54905 1034.5054 314.93205 -372.7903 -407.32848 0 294300 -407.3294 -407.3294 -6.0214102 3.2614212 -8.9016274 -12.424024 -407.3294 0 294400 -407.32943 -407.32943 -4.8274026 -6.5066589 -1.8811477 -6.0944012 -407.32943 0 294500 -407.32943 -407.32943 0.25181736 -2.1899868 0.32796981 2.617469 -407.32943 0 294600 -407.32943 -407.32943 -0.10335935 -0.029315492 -0.13154585 -0.14921671 -407.32943 0 294662 -407.32943 -407.32943 0.087139183 0.080384517 0.045791054 0.13524198 -407.32943 0 Loop time of 0.204017 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.32848282 -407.329430959 -407.329430959 Force two-norm initial, final = 0.985938 0.000141981 Force max component initial, final = 0.886781 0.000115986 Final line search alpha, max atom move = 1 0.000115986 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15484 | 0.15484 | 0.15484 | 0.0 | 75.89 Neigh | 0.015056 | 0.015056 | 0.015056 | 0.0 | 7.38 Comm | 0.0089223 | 0.0089223 | 0.0089223 | 0.0 | 4.37 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.04 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.19 Other | | 0.02474 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294662 -407.44349 -407.44349 477.80176 1321.5378 372.38147 -260.514 -407.44349 0 294700 -407.44421 -407.44421 14.557116 15.972893 17.525785 10.172669 -407.44421 0 294800 -407.44422 -407.44422 0.23692653 4.8056593 -2.6283588 -1.4665209 -407.44422 0 294900 -407.44423 -407.44423 -0.3490708 -0.58411686 -0.24965572 -0.21343982 -407.44423 0 295000 -407.44423 -407.44423 -0.040080172 -0.059433178 -0.0029711329 -0.057836204 -407.44423 0 295100 -407.44423 -407.44423 -0.013152242 -0.016165061 0.059163561 -0.082455225 -407.44423 0 295200 -407.44423 -407.44423 -0.0023257333 -0.0026637744 -3.0143781e-05 -0.0042832817 -407.44423 0 295300 -407.44423 -407.44423 -0.0019854656 -0.0031035233 -0.0022750765 -0.00057779688 -407.44423 0 295335 -407.44423 -407.44423 0.0011208811 0.0015202615 0.00089261832 0.00094976357 -407.44423 0 Loop time of 0.315672 on 1 procs for 673 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.443489928 -407.44422651 -407.44422651 Force two-norm initial, final = 1.20029 1.87494e-06 Force max component initial, final = 1.13303 1.30289e-06 Final line search alpha, max atom move = 1 1.30289e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24916 | 0.24916 | 0.24916 | 0.0 | 78.93 Neigh | 0.01256 | 0.01256 | 0.01256 | 0.0 | 3.98 Comm | 0.013334 | 0.013334 | 0.013334 | 0.0 | 4.22 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.05 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.18 Other | | 0.03988 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295335 -407.55393 -407.55393 477.42975 1342.1103 330.82241 -240.64344 -407.55393 0 295400 -407.55462 -407.55462 -16.777656 -29.108902 -11.050909 -10.173156 -407.55462 0 295500 -407.55462 -407.55462 -0.27375407 -0.36892122 0.10091803 -0.553259 -407.55462 0 295581 -407.55463 -407.55463 0.00077873619 0.0017317598 0.0013063446 -0.00070189589 -407.55463 0 Loop time of 0.123992 on 1 procs for 246 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.553927748 -407.554625028 -407.554625028 Force two-norm initial, final = 1.20499 3.88072e-06 Force max component initial, final = 1.15102 1.48457e-06 Final line search alpha, max atom move = 1 1.48457e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091238 | 0.091238 | 0.091238 | 0.0 | 73.58 Neigh | 0.012348 | 0.012348 | 0.012348 | 0.0 | 9.96 Comm | 0.0055623 | 0.0055623 | 0.0055623 | 0.0 | 4.49 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.03 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.18 Other | | 0.01459 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295581 -407.64132 -407.64132 366.4528 1074.8737 279.34778 -254.86309 -407.64132 0 295600 -407.64185 -407.64185 45.585491 35.595012 47.699521 53.461939 -407.64185 0 295700 -407.6419 -407.6419 -0.6114269 -1.2327953 1.6723074 -2.2737928 -407.6419 0 295800 -407.6419 -407.6419 2.5106161 0.98697264 3.3191597 3.2257158 -407.6419 0 295900 -407.6419 -407.6419 0.071821241 0.2292617 0.18297255 -0.19677052 -407.6419 0 296000 -407.6419 -407.6419 -0.022649761 0.016718371 0.029922899 -0.11459055 -407.6419 0 296100 -407.6419 -407.6419 7.40822e-06 7.2447761e-05 7.5698191e-06 -5.779292e-05 -407.6419 0 296200 -407.6419 -407.6419 1.0860444e-06 1.2285284e-06 9.6521845e-07 1.0643863e-06 -407.6419 0 296219 -407.6419 -407.6419 1.7661521e-06 -2.5508753e-06 4.6517453e-06 3.1975865e-06 -407.6419 0 Loop time of 0.30959 on 1 procs for 638 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.641320587 -407.641902886 -407.641902886 Force two-norm initial, final = 0.979732 5.34832e-09 Force max component initial, final = 0.92213 3.99203e-09 Final line search alpha, max atom move = 1 3.99203e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24333 | 0.24333 | 0.24333 | 0.0 | 78.60 Neigh | 0.013959 | 0.013959 | 0.013959 | 0.0 | 4.51 Comm | 0.012923 | 0.012923 | 0.012923 | 0.0 | 4.17 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.04 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.19 Other | | 0.03869 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296219 -407.70206 -407.70206 200.60003 548.81422 336.31756 -283.33168 -407.70206 0 296300 -407.70257 -407.70257 0.67615663 -1.6285456 -1.3820758 5.0390913 -407.70257 0 296400 -407.70258 -407.70258 1.1116002 1.3370583 1.5327347 0.46500756 -407.70258 0 296500 -407.70258 -407.70258 0.20054409 0.18229812 0.20312009 0.21621407 -407.70258 0 296600 -407.70258 -407.70258 0.022057508 0.080668231 0.048543696 -0.063039403 -407.70258 0 296700 -407.70258 -407.70258 0.026365918 -0.036993899 -0.048723141 0.16481479 -407.70258 0 296800 -407.70258 -407.70258 0.034949811 0.022543746 0.018384947 0.063920741 -407.70258 0 296900 -407.70258 -407.70258 0.0028623422 -0.010243234 0.013529414 0.0053008468 -407.70258 0 296909 -407.70258 -407.70258 -0.001779681 -0.011031881 0.0024944715 0.0031983665 -407.70258 0 Loop time of 0.328073 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.702061889 -407.702578882 -407.702578882 Force two-norm initial, final = 0.607849 1.1727e-05 Force max component initial, final = 0.470944 9.46521e-06 Final line search alpha, max atom move = 1 9.46521e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2609 | 0.2609 | 0.2609 | 0.0 | 79.52 Neigh | 0.011674 | 0.011674 | 0.011674 | 0.0 | 3.56 Comm | 0.013519 | 0.013519 | 0.013519 | 0.0 | 4.12 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.04 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.17 Other | | 0.04129 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296909 -407.75247 -407.75247 -64.356504 -222.7815 442.34501 -412.63303 -407.75247 0 297000 -407.75351 -407.75351 0.56857958 20.493257 -12.784591 -6.002927 -407.75351 0 297100 -407.75352 -407.75352 0.58920817 0.63723067 2.2769893 -1.1465955 -407.75352 0 297200 -407.75352 -407.75352 0.17815363 -0.054628057 0.27059096 0.31849798 -407.75352 0 297300 -407.75352 -407.75352 -0.0014123805 0.010226434 0.020319432 -0.034783007 -407.75352 0 297400 -407.75352 -407.75352 -5.0485448e-05 -0.00017925614 9.4698706e-05 -6.6898913e-05 -407.75352 0 297500 -407.75352 -407.75352 -4.2151295e-07 -4.0518415e-07 -3.0638401e-07 -5.529707e-07 -407.75352 0 297600 -407.75352 -407.75352 9.9219248e-09 1.176209e-08 9.2470078e-09 8.7566768e-09 -407.75352 0 297700 -407.75352 -407.75352 -1.2810749e-08 -2.2306585e-08 6.2240981e-09 -2.234976e-08 -407.75352 0 297775 -407.75352 -407.75352 2.4843076e-09 2.3612111e-09 3.4144629e-09 1.6772488e-09 -407.75352 0 Loop time of 0.405959 on 1 procs for 866 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.7524718 -407.753522352 -407.753522352 Force two-norm initial, final = 0.563698 4.10108e-12 Force max component initial, final = 0.379627 2.9291e-12 Final line search alpha, max atom move = 1 2.9291e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32123 | 0.32123 | 0.32123 | 0.0 | 79.13 Neigh | 0.015555 | 0.015555 | 0.015555 | 0.0 | 3.83 Comm | 0.016802 | 0.016802 | 0.016802 | 0.0 | 4.14 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.18 Other | | 0.0515 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297775 -407.80137 -407.80137 -308.24522 -912.90855 511.71048 -523.5376 -407.80137 0 297800 -407.8029 -407.8029 -50.805148 129.4749 -157.12586 -124.76449 -407.8029 0 297900 -407.80308 -407.80308 -8.0661155 -11.171469 -12.403729 -0.62314854 -407.80308 0 298000 -407.80309 -407.80309 1.0534583 1.7975361 1.0098007 0.35303811 -407.80309 0 298100 -407.80309 -407.80309 0.20977809 0.12149598 0.50428572 0.0035525631 -407.80309 0 298200 -407.80309 -407.80309 -0.1347569 0.021025107 0.013607501 -0.43890332 -407.80309 0 298300 -407.80309 -407.80309 -0.037167058 -0.15638352 0.060915747 -0.016033404 -407.80309 0 298400 -407.80309 -407.80309 -0.029804918 0.036609656 -0.14705364 0.021029226 -407.80309 0 298500 -407.80309 -407.80309 0.28323168 0.17093271 0.39263601 0.28612633 -407.80309 0 298538 -407.80309 -407.80309 0.038529455 -0.031349187 0.04396522 0.10297233 -407.80309 0 Loop time of 0.336375 on 1 procs for 763 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 = -407.801368567 -407.803086108 -407.803086108 Force two-norm initial, final = 1.01299 9.98858e-05 Force max component initial, final = 0.783407 8.83609e-05 Final line search alpha, max atom move = 1 8.83609e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26741 | 0.26741 | 0.26741 | 0.0 | 79.50 Neigh | 0.012729 | 0.012729 | 0.012729 | 0.0 | 3.78 Comm | 0.013876 | 0.013876 | 0.013876 | 0.0 | 4.13 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.04 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.17 Other | | 0.04164 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298538 -407.8374 -407.8374 -333.39214 -1159.8514 554.25737 -394.58236 -407.8374 0 298600 -407.83868 -407.83868 10.404923 27.582405 24.542948 -20.910583 -407.83868 0 298700 -407.8387 -407.8387 2.1917477 2.6264619 0.73276971 3.2160114 -407.8387 0 298800 -407.8387 -407.8387 -0.12637873 -1.7485427 0.25111788 1.1182887 -407.8387 0 298900 -407.8387 -407.8387 -0.0026277191 0.034387656 -0.038488353 -0.00378246 -407.8387 0 299000 -407.8387 -407.8387 -4.9902794e-05 -5.0000016e-05 -5.1873147e-05 -4.7835221e-05 -407.8387 0 299100 -407.8387 -407.8387 -1.5106469e-07 -1.0164277e-07 -1.8042564e-07 -1.7112566e-07 -407.8387 0 299200 -407.8387 -407.8387 -1.5342341e-08 -1.2672369e-08 -3.2698433e-08 -6.5622077e-10 -407.8387 0 299261 -407.8387 -407.8387 2.276082e-09 4.7592855e-10 1.9298327e-09 4.4224847e-09 -407.8387 0 Loop time of 0.339094 on 1 procs for 723 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 = -407.837396185 -407.838704724 -407.838704724 Force two-norm initial, final = 1.15836 4.55796e-12 Force max component initial, final = 0.995092 3.7938e-12 Final line search alpha, max atom move = 1 3.7938e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27145 | 0.27145 | 0.27145 | 0.0 | 80.05 Neigh | 0.0090971 | 0.0090971 | 0.0090971 | 0.0 | 2.68 Comm | 0.014068 | 0.014068 | 0.014068 | 0.0 | 4.15 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.04 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.18 Other | | 0.04372 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 299261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299261 -407.84756 -407.84756 -141.74153 -961.5036 604.11647 -67.837463 -407.84756 0 299300 -407.84826 -407.84826 -17.517549 -2.1505377 -35.83537 -14.566739 -407.84826 0 299400 -407.84827 -407.84827 -1.2994235 -1.6242099 -0.70742138 -1.566639 -407.84827 0 299500 -407.84827 -407.84827 -1.8538488 -1.0408075 -3.2847582 -1.2359806 -407.84827 0 299600 -407.84827 -407.84827 0.077940913 0.02332291 0.1269271 0.083572724 -407.84827 0 299700 -407.84827 -407.84827 0.00065396098 0.0021552825 0.0004396916 -0.00063309113 -407.84827 0 299800 -407.84827 -407.84827 1.1143824e-05 -1.1118153e-05 8.1268731e-06 3.6422753e-05 -407.84827 0 299809 -407.84827 -407.84827 -1.4155231e-05 -0.00014275981 0.00014811789 -4.7823773e-05 -407.84827 0 Loop time of 0.248465 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.847564909 -407.848273502 -407.848273502 Force two-norm initial, final = 0.977855 1.85037e-07 Force max component initial, final = 0.824744 1.26966e-07 Final line search alpha, max atom move = 1 1.26966e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19368 | 0.19368 | 0.19368 | 0.0 | 77.95 Neigh | 0.0097604 | 0.0097604 | 0.0097604 | 0.0 | 3.93 Comm | 0.011087 | 0.011087 | 0.011087 | 0.0 | 4.46 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.05 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.19 Other | | 0.03333 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 34 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 : 299809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299809 -407.82879 -407.82879 166.12946 -496.95802 681.60119 313.74522 -407.82879 0 299900 -407.82987 -407.82987 6.4950836 2.4575623 4.9632717 12.064417 -407.82987 0 300000 -407.82987 -407.82987 0.72168039 0.29857582 1.3268784 0.53958694 -407.82987 0 300100 -407.82987 -407.82987 -1.7830686 -0.86937659 -1.607106 -2.8727234 -407.82987 0 300200 -407.82988 -407.82988 0.13962082 0.16371306 0.073011865 0.18213752 -407.82988 0 300289 -407.82988 -407.82988 0.00072507221 -0.0047626691 0.0038888476 0.003049038 -407.82988 0 Loop time of 0.244568 on 1 procs for 480 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 = -407.828786709 -407.829875161 -407.829875161 Force two-norm initial, final = 0.780541 6.84241e-06 Force max component initial, final = 0.584613 4.08761e-06 Final line search alpha, max atom move = 1 4.08761e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18875 | 0.18875 | 0.18875 | 0.0 | 77.18 Neigh | 0.014043 | 0.014043 | 0.014043 | 0.0 | 5.74 Comm | 0.010887 | 0.010887 | 0.010887 | 0.0 | 4.45 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.19 Other | | 0.03037 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300289 -407.76987 -407.76987 325.54787 289.54011 137.77009 549.33341 -407.76987 0 300300 -407.771 -407.771 -247.41527 -479.39499 -65.261207 -197.5896 -407.771 0 300400 -407.77132 -407.77132 -5.006829 -3.4909355 -7.9379323 -3.5916194 -407.77132 0 300500 -407.77134 -407.77134 0.41004501 0.3287431 0.19089976 0.71049216 -407.77134 0 300600 -407.77134 -407.77134 0.013607396 0.012523 0.021912414 0.0063867752 -407.77134 0 300634 -407.77134 -407.77134 0.0050871481 0.026347622 -0.01511304 0.0040268624 -407.77134 0 Loop time of 0.170335 on 1 procs for 345 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 = -407.769868971 -407.771335401 -407.771335401 Force two-norm initial, final = 0.564649 2.71714e-05 Force max component initial, final = 0.471237 2.2607e-05 Final line search alpha, max atom move = 1 2.2607e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12272 | 0.12272 | 0.12272 | 0.0 | 72.05 Neigh | 0.018084 | 0.018084 | 0.018084 | 0.0 | 10.62 Comm | 0.0079119 | 0.0079119 | 0.0079119 | 0.0 | 4.64 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.06 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.19 Other | | 0.02119 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300634 -407.72395 -407.72395 386.44743 -93.02904 625.2438 627.12754 -407.72395 0 300700 -407.72631 -407.72631 -23.463813 -42.970548 -21.437323 -5.9835678 -407.72631 0 300800 -407.72637 -407.72637 0.26670323 0.50813204 3.3828827 -3.090905 -407.72637 0 300900 -407.72637 -407.72637 -0.62060879 1.7263612 3.1099443 -6.6981319 -407.72637 0 301000 -407.72637 -407.72637 0.022928253 0.013688012 0.042161622 0.012935126 -407.72637 0 301100 -407.72637 -407.72637 -0.00041971643 -0.00046130359 -0.00047046369 -0.00032738202 -407.72637 0 301200 -407.72637 -407.72637 -3.9526138e-08 -4.8418338e-08 -1.3679127e-07 6.6631191e-08 -407.72637 0 301300 -407.72637 -407.72637 -3.4007527e-09 -7.0449097e-09 -6.5951809e-09 3.4378326e-09 -407.72637 0 301400 -407.72637 -407.72637 -1.0438053e-09 1.1908046e-09 2.3893052e-10 -4.5611511e-09 -407.72637 0 301402 -407.72637 -407.72637 -1.5364806e-09 -2.8084765e-09 -1.5346007e-09 -2.6636457e-10 -407.72637 0 Loop time of 0.339283 on 1 procs for 768 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.72394508 -407.726373692 -407.726373692 Force two-norm initial, final = 0.785845 3.25817e-12 Force max component initial, final = 0.53811 2.41138e-12 Final line search alpha, max atom move = 1 2.41138e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26355 | 0.26355 | 0.26355 | 0.0 | 77.68 Neigh | 0.016378 | 0.016378 | 0.016378 | 0.0 | 4.83 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 4.35 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.04 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.17 Other | | 0.04388 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301402 -407.66464 -407.66464 308.70581 -100.25649 417.14308 609.23083 -407.66464 0 301500 -407.66682 -407.66682 -1.8481348 6.8305307 -4.4590671 -7.9158679 -407.66682 0 301600 -407.66683 -407.66683 2.4388639 0.91244446 4.993444 1.4107033 -407.66683 0 301700 -407.66684 -407.66684 0.073789496 -0.17359819 0.057266277 0.33770041 -407.66684 0 301800 -407.66684 -407.66684 -0.012577752 -0.096810159 0.02184221 0.037234692 -407.66684 0 301900 -407.66684 -407.66684 0.0033685744 0.013928138 -0.00073301035 -0.0030894048 -407.66684 0 301918 -407.66684 -407.66684 -0.009836056 -0.0049864237 -0.011748899 -0.012772845 -407.66684 0 Loop time of 0.268227 on 1 procs for 516 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.664638238 -407.666835637 -407.666835637 Force two-norm initial, final = 0.663215 1.5526e-05 Force max component initial, final = 0.522933 1.09641e-05 Final line search alpha, max atom move = 1 1.09641e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19946 | 0.19946 | 0.19946 | 0.0 | 74.36 Neigh | 0.021853 | 0.021853 | 0.021853 | 0.0 | 8.15 Comm | 0.012039 | 0.012039 | 0.012039 | 0.0 | 4.49 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.17 Other | | 0.03434 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301918 -407.59938 -407.59938 -79.630229 -491.35477 -33.537205 286.00128 -407.59938 0 302000 -407.60012 -407.60012 14.086277 -4.8290914 7.1764728 39.91145 -407.60012 0 302100 -407.60014 -407.60014 9.3350169 11.083953 17.120651 -0.19955328 -407.60014 0 302200 -407.60014 -407.60014 -0.011812046 -0.19391883 0.073585569 0.084897122 -407.60014 0 302300 -407.60014 -407.60014 0.26350681 0.33581374 0.18563392 0.26907277 -407.60014 0 302400 -407.60014 -407.60014 0.0012079602 0.0014065375 0.00088294565 0.0013343976 -407.60014 0 302416 -407.60014 -407.60014 0.00035489363 0.014306076 -0.0053693377 -0.0078720578 -407.60014 0 Loop time of 0.258934 on 1 procs for 498 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.599376149 -407.600143787 -407.600143787 Force two-norm initial, final = 0.498937 1.48278e-05 Force max component initial, final = 0.421875 1.22865e-05 Final line search alpha, max atom move = 1 1.22865e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19723 | 0.19723 | 0.19723 | 0.0 | 76.17 Neigh | 0.015668 | 0.015668 | 0.015668 | 0.0 | 6.05 Comm | 0.011389 | 0.011389 | 0.011389 | 0.0 | 4.40 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.04 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.19 Other | | 0.03408 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 302416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302416 -407.53467 -407.53467 -405.76117 -792.3604 -407.38359 -17.539516 -407.53467 0 302500 -407.53488 -407.53488 -0.054342107 4.9143752 -7.5968515 2.51945 -407.53488 0 302600 -407.53489 -407.53489 -2.2241886 1.3772836 0.042967343 -8.0928166 -407.53489 0 302700 -407.53489 -407.53489 0.16401013 0.069567928 -0.37884064 0.80130311 -407.53489 0 302800 -407.53489 -407.53489 -2.5286956 -2.0650716 -3.3418945 -2.1791208 -407.53489 0 302900 -407.53489 -407.53489 -0.29598841 -0.30838211 -0.31603324 -0.26354988 -407.53489 0 303000 -407.53489 -407.53489 -0.046584602 -0.085903891 0.029582211 -0.083432126 -407.53489 0 303100 -407.53489 -407.53489 -0.019247856 -0.01647139 -0.046541433 0.0052692561 -407.53489 0 303200 -407.53489 -407.53489 -0.013204473 -0.010575913 -0.0047727046 -0.024264801 -407.53489 0 303300 -407.53489 -407.53489 -3.6084307e-05 6.5099966e-05 -0.0001463849 -2.6967988e-05 -407.53489 0 303400 -407.53489 -407.53489 -1.1263953e-07 -1.3467919e-06 -2.6811979e-07 1.2769931e-06 -407.53489 0 Loop time of 0.439428 on 1 procs for 984 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.534671036 -407.534886887 -407.534886887 Force two-norm initial, final = 0.765864 1.68802e-09 Force max component initial, final = 0.680304 1.15641e-09 Final line search alpha, max atom move = 1 1.15641e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35364 | 0.35364 | 0.35364 | 0.0 | 80.48 Neigh | 0.0068486 | 0.0068486 | 0.0068486 | 0.0 | 1.56 Comm | 0.018743 | 0.018743 | 0.018743 | 0.0 | 4.27 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.04 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.18 Other | | 0.05924 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303400 -407.47697 -407.47697 -494.36446 -821.04313 -532.15441 -129.89585 -407.47697 0 303500 -407.47721 -407.47721 -0.29005384 -0.053163056 -0.17469516 -0.64230329 -407.47721 0 303600 -407.47721 -407.47721 -0.037004011 6.1109186e-05 -0.0078741125 -0.10319903 -407.47721 0 303700 -407.47721 -407.47721 0.0033440794 -0.0010632583 0.00052591193 0.010569585 -407.47721 0 303800 -407.47721 -407.47721 3.493174e-06 3.6930114e-06 3.0841255e-06 3.7023852e-06 -407.47721 0 303888 -407.47721 -407.47721 -2.3572569e-08 -7.0906053e-08 1.9211944e-08 -1.9023597e-08 -407.47721 0 Loop time of 0.214003 on 1 procs for 488 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.476971685 -407.477207415 -407.477207415 Force two-norm initial, final = 0.847941 6.66288e-11 Force max component initial, final = 0.70473 6.086e-11 Final line search alpha, max atom move = 1 6.086e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17187 | 0.17187 | 0.17187 | 0.0 | 80.31 Neigh | 0.0044088 | 0.0044088 | 0.0044088 | 0.0 | 2.06 Comm | 0.0089746 | 0.0089746 | 0.0089746 | 0.0 | 4.19 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.19 Other | | 0.02828 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 303888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303888 -407.42995 -407.42995 -402.31645 -661.19394 -455.56747 -90.18793 -407.42995 0 303900 -407.43009 -407.43009 -30.611247 -18.836944 -8.2250618 -64.771736 -407.43009 0 304000 -407.4301 -407.4301 -2.2949797 -3.219383 -1.3852432 -2.2803131 -407.4301 0 304100 -407.4301 -407.4301 -0.25928858 -0.75525306 -0.49019919 0.46758651 -407.4301 0 304200 -407.4301 -407.4301 0.23440153 -0.54337327 0.89920991 0.34736796 -407.4301 0 304300 -407.4301 -407.4301 -0.40891716 -0.32254805 -0.38188103 -0.52232241 -407.4301 0 304400 -407.4301 -407.4301 0.00065571315 -0.0018497334 0.003130186 0.00068668689 -407.4301 0 304500 -407.4301 -407.4301 0.0015130926 0.001637927 0.0016099716 0.0012913791 -407.4301 0 304600 -407.4301 -407.4301 3.5210171e-05 3.5591076e-05 3.4033516e-05 3.600592e-05 -407.4301 0 304700 -407.4301 -407.4301 -5.2770837e-08 -9.8402339e-07 6.8811883e-07 1.3759205e-07 -407.4301 0 304800 -407.4301 -407.4301 1.2601094e-08 2.7415069e-08 2.2545447e-09 8.1336688e-09 -407.4301 0 304862 -407.4301 -407.4301 5.9093228e-10 1.2665144e-09 2.9352828e-09 -2.4290004e-09 -407.4301 0 Loop time of 0.441526 on 1 procs for 974 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.429953528 -407.430104235 -407.430104235 Force two-norm initial, final = 0.693853 3.79408e-12 Force max component initial, final = 0.567322 2.51813e-12 Final line search alpha, max atom move = 1 2.51813e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35539 | 0.35539 | 0.35539 | 0.0 | 80.49 Neigh | 0.0060394 | 0.0060394 | 0.0060394 | 0.0 | 1.37 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 4.23 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.05 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.19 Other | | 0.06036 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304862 -407.39688 -407.39688 -267.02604 -447.01357 -328.46485 -25.599692 -407.39688 0 304900 -407.39694 -407.39694 -1.2938597 3.340547 8.258756 -15.480882 -407.39694 0 305000 -407.39694 -407.39694 -0.15167649 -0.25712465 0.96675497 -1.1646598 -407.39694 0 305100 -407.39694 -407.39694 -0.15924568 -0.53828931 -0.4526207 0.51317297 -407.39694 0 305200 -407.39694 -407.39694 0.057045423 0.14912886 0.10505722 -0.083049817 -407.39694 0 305300 -407.39694 -407.39694 0.00092486814 0.012864929 0.00082284165 -0.010913166 -407.39694 0 305312 -407.39694 -407.39694 0.0027129749 0.0022694682 0.0047826833 0.0010867732 -407.39694 0 Loop time of 0.198071 on 1 procs for 450 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 = -407.3968757 -407.396944196 -407.396944196 Force two-norm initial, final = 0.476643 4.66123e-06 Force max component initial, final = 0.383438 4.1021e-06 Final line search alpha, max atom move = 1 4.1021e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16057 | 0.16057 | 0.16057 | 0.0 | 81.07 Neigh | 0.0020466 | 0.0020466 | 0.0020466 | 0.0 | 1.03 Comm | 0.0083702 | 0.0083702 | 0.0083702 | 0.0 | 4.23 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.05 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.20 Other | | 0.02658 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 305312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305312 -407.38137 -407.38137 -104.46149 -194.75373 -155.05339 36.422635 -407.38137 0 305400 -407.38139 -407.38139 -0.92250851 -1.0961742 -2.0697819 0.39843056 -407.38139 0 305500 -407.38139 -407.38139 0.06325909 -0.24780332 0.61377393 -0.17619334 -407.38139 0 305600 -407.38139 -407.38139 0.13195496 0.011205091 0.17062763 0.21403216 -407.38139 0 305700 -407.38139 -407.38139 -0.0034137024 -0.0029993027 -0.0080632553 0.00082145094 -407.38139 0 305800 -407.38139 -407.38139 -2.5236298e-05 9.6572625e-05 5.9874968e-05 -0.00023215649 -407.38139 0 305860 -407.38139 -407.38139 -3.548323e-05 -8.0040572e-05 -1.9879118e-05 -6.5300004e-06 -407.38139 0 Loop time of 0.279129 on 1 procs for 548 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.381373251 -407.381393205 -407.381393205 Force two-norm initial, final = 0.215969 7.62347e-08 Force max component initial, final = 0.167023 6.86439e-08 Final line search alpha, max atom move = 1 6.86439e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22342 | 0.22342 | 0.22342 | 0.0 | 80.04 Neigh | 0.0031068 | 0.0031068 | 0.0031068 | 0.0 | 1.11 Comm | 0.011934 | 0.011934 | 0.011934 | 0.0 | 4.28 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.04 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.22 Other | | 0.03996 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 305860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305860 -407.38553 -407.38553 60.541286 57.221572 46.072672 78.329614 -407.38553 0 305900 -407.38554 -407.38554 -0.76674447 -0.13750068 -3.0837221 0.92098941 -407.38554 0 306000 -407.38554 -407.38554 0.85040271 0.70902397 0.89098298 0.95120118 -407.38554 0 306100 -407.38554 -407.38554 -0.0026937047 -0.00084341929 -0.077925664 0.070687969 -407.38554 0 306200 -407.38554 -407.38554 -0.0096556036 -0.019841843 -0.0022746233 -0.0068503451 -407.38554 0 306300 -407.38554 -407.38554 -6.8826812e-06 -4.8430612e-05 3.1974196e-05 -4.1916267e-06 -407.38554 0 306400 -407.38554 -407.38554 1.3617886e-08 2.2697898e-08 7.5370929e-10 1.740205e-08 -407.38554 0 306500 -407.38554 -407.38554 8.0572974e-10 1.4805384e-09 -1.0409784e-09 1.9776292e-09 -407.38554 0 306509 -407.38554 -407.38554 7.9302111e-10 1.3471308e-09 6.527314e-10 3.7920109e-10 -407.38554 0 Loop time of 0.295304 on 1 procs for 649 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.385533293 -407.385544634 -407.385544634 Force two-norm initial, final = 0.0924646 1.7762e-12 Force max component initial, final = 0.0671715 1.15526e-12 Final line search alpha, max atom move = 1 1.15526e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23866 | 0.23866 | 0.23866 | 0.0 | 80.82 Neigh | 0.0034499 | 0.0034499 | 0.0034499 | 0.0 | 1.17 Comm | 0.012394 | 0.012394 | 0.012394 | 0.0 | 4.20 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.04 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.20 Other | | 0.04009 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 306509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306509 -407.40873 -407.40873 220.12833 307.29417 237.84566 115.24515 -407.40873 0 306600 -407.40878 -407.40878 1.5309307 1.1806484 -0.38774211 3.7998858 -407.40878 0 306700 -407.40878 -407.40878 0.25915004 0.22004175 0.53168677 0.025721607 -407.40878 0 306800 -407.40878 -407.40878 0.063206008 0.040961673 0.03813335 0.110523 -407.40878 0 306900 -407.40878 -407.40878 0.52887531 0.69744045 0.27802509 0.61116037 -407.40878 0 306943 -407.40878 -407.40878 0.0027561568 0.0090065382 0.0079241357 -0.0086622036 -407.40878 0 Loop time of 0.215849 on 1 procs for 434 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.408727007 -407.408780056 -407.408780056 Force two-norm initial, final = 0.34806 1.90065e-05 Force max component initial, final = 0.263532 7.72424e-06 Final line search alpha, max atom move = 1 7.72424e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17281 | 0.17281 | 0.17281 | 0.0 | 80.06 Neigh | 0.0039027 | 0.0039027 | 0.0039027 | 0.0 | 1.81 Comm | 0.0091574 | 0.0091574 | 0.0091574 | 0.0 | 4.24 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.19 Other | | 0.0295 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 306943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306943 -407.44799 -407.44799 372.29645 550.90538 394.06673 171.91723 -407.44799 0 307000 -407.44813 -407.44813 -0.84340371 -0.95660345 0.21813902 -1.7917467 -407.44813 0 307100 -407.44814 -407.44814 -0.15707853 -0.19272725 -0.068226046 -0.21028228 -407.44814 0 307200 -407.44814 -407.44814 0.00096876991 0.0076490723 0.0016406463 -0.0063834089 -407.44814 0 307261 -407.44814 -407.44814 0.015572228 0.012827383 0.021785167 0.012104135 -407.44814 0 Loop time of 0.162101 on 1 procs for 318 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.447992724 -407.448135698 -407.448135698 Force two-norm initial, final = 0.60015 2.41365e-05 Force max component initial, final = 0.472524 1.86886e-05 Final line search alpha, max atom move = 1 1.86886e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12476 | 0.12476 | 0.12476 | 0.0 | 76.96 Neigh | 0.0085964 | 0.0085964 | 0.0085964 | 0.0 | 5.30 Comm | 0.0069594 | 0.0069594 | 0.0069594 | 0.0 | 4.29 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.18 Other | | 0.02143 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307261 -407.49971 -407.49971 481.05433 738.29194 500.25027 204.62077 -407.49971 0 307300 -407.49994 -407.49994 -3.0748327 -4.9776151 -2.6679503 -1.5789327 -407.49994 0 307400 -407.49994 -407.49994 0.19318834 0.45149575 -0.049458697 0.17752796 -407.49994 0 307500 -407.49994 -407.49994 0.15099798 0.065921634 0.12434334 0.26272897 -407.49994 0 307600 -407.49994 -407.49994 0.14170313 0.18505651 0.0048760743 0.23517682 -407.49994 0 307700 -407.49994 -407.49994 -0.12120351 -0.10567289 -0.10156899 -0.15636866 -407.49994 0 307800 -407.49994 -407.49994 0.00052041746 0.0025869116 0.0015245765 -0.0025502358 -407.49994 0 307887 -407.49994 -407.49994 -0.0033189451 -0.0011025069 0.0014556249 -0.010309953 -407.49994 0 Loop time of 0.279649 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.499705236 -407.499943655 -407.499943655 Force two-norm initial, final = 0.786004 9.4231e-06 Force max component initial, final = 0.633417 8.8491e-06 Final line search alpha, max atom move = 1 8.8491e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2213 | 0.2213 | 0.2213 | 0.0 | 79.14 Neigh | 0.0087726 | 0.0087726 | 0.0087726 | 0.0 | 3.14 Comm | 0.01213 | 0.01213 | 0.01213 | 0.0 | 4.34 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.20 Other | | 0.03679 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 307887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307887 -407.56095 -407.56095 511.88625 840.82977 512.40709 182.42188 -407.56095 0 307900 -407.56118 -407.56118 5.8078376 6.3562379 5.156952 5.9103229 -407.56118 0 308000 -407.5612 -407.5612 -1.8063738 -0.15212094 -3.3094055 -1.9575949 -407.5612 0 308100 -407.5612 -407.5612 -0.48326476 -0.65025616 -0.85472505 0.055186941 -407.5612 0 308200 -407.5612 -407.5612 -0.076408876 -0.48571792 0.22361264 0.032878653 -407.5612 0 308300 -407.5612 -407.5612 0.057131493 0.067627392 0.032536702 0.071230386 -407.5612 0 308400 -407.5612 -407.5612 3.6252231e-06 -0.00029035595 0.00016842092 0.0001328107 -407.5612 0 308500 -407.5612 -407.5612 -3.5841338e-09 -7.3038182e-08 -3.8814696e-08 1.0110048e-07 -407.5612 0 308600 -407.5612 -407.5612 -2.9775562e-09 -3.2254724e-09 -1.8686426e-09 -3.8385537e-09 -407.5612 0 308700 -407.5612 -407.5612 3.3703433e-09 3.6595059e-09 6.0702921e-09 3.8123193e-10 -407.5612 0 Loop time of 0.386988 on 1 procs for 813 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.56095022 -407.561201597 -407.561201597 Force two-norm initial, final = 0.860229 6.20634e-12 Force max component initial, final = 0.721635 5.21111e-12 Final line search alpha, max atom move = 1 5.21111e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30722 | 0.30722 | 0.30722 | 0.0 | 79.39 Neigh | 0.00963 | 0.00963 | 0.00963 | 0.0 | 2.49 Comm | 0.016491 | 0.016491 | 0.016491 | 0.0 | 4.26 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.04 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.19 Other | | 0.05278 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 308700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308700 -407.62701 -407.62701 301.75337 664.35211 274.24115 -33.333162 -407.62701 0 308800 -407.62732 -407.62732 1.5605731 1.6879661 1.3167004 1.6770527 -407.62732 0 308900 -407.62732 -407.62732 0.17131019 -2.2999999 0.078728799 2.7352017 -407.62732 0 309000 -407.62732 -407.62732 0.0037783694 0.16820612 0.024535738 -0.18140675 -407.62732 0 309100 -407.62732 -407.62732 -0.33985148 0.037547522 -0.15871828 -0.89838367 -407.62732 0 309200 -407.62732 -407.62732 -0.017480122 0.085378729 -0.20222561 0.064406516 -407.62732 0 309300 -407.62732 -407.62732 0.079230864 0.14211742 0.029995843 0.065579329 -407.62732 0 309400 -407.62732 -407.62732 -0.011535078 0.051093131 -0.019175492 -0.066522871 -407.62732 0 309500 -407.62732 -407.62732 0.0052072145 0.011131637 0.004129222 0.00036078484 -407.62732 0 309600 -407.62732 -407.62732 -1.4501232e-05 -6.3454095e-07 2.3223368e-05 -6.6092524e-05 -407.62732 0 309700 -407.62732 -407.62732 -8.8352503e-08 -3.6408844e-06 -1.7418012e-06 5.117628e-06 -407.62732 0 309800 -407.62732 -407.62732 2.423087e-09 1.3453178e-08 -3.6382505e-09 -2.5456668e-09 -407.62732 0 309888 -407.62732 -407.62732 -5.6859912e-10 -1.1374055e-09 -1.1361049e-09 5.6771305e-10 -407.62732 0 Loop time of 0.537955 on 1 procs for 1188 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.627006465 -407.627324234 -407.627324234 Force two-norm initial, final = 0.620514 2.02619e-12 Force max component initial, final = 0.570381 9.76411e-13 Final line search alpha, max atom move = 1 9.76411e-13 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42829 | 0.42829 | 0.42829 | 0.0 | 79.62 Neigh | 0.014564 | 0.014564 | 0.014564 | 0.0 | 2.71 Comm | 0.022796 | 0.022796 | 0.022796 | 0.0 | 4.24 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.04 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.18 Other | | 0.07108 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309888 -407.68897 -407.68897 -116.52594 227.49868 -172.89181 -404.18468 -407.68897 0 309900 -407.68984 -407.68984 70.766065 184.97965 -106.58767 133.90621 -407.68984 0 310000 -407.69008 -407.69008 2.9500737 2.9123397 -1.7867799 7.7246614 -407.69008 0 310100 -407.69008 -407.69008 -1.5170675 -0.035530305 -0.98717749 -3.5284946 -407.69008 0 310200 -407.69008 -407.69008 -0.315726 -0.73827824 0.22508682 -0.43398659 -407.69008 0 310300 -407.69008 -407.69008 -0.038693377 -0.038056124 -0.042120105 -0.035903903 -407.69008 0 310400 -407.69008 -407.69008 0.0036093911 -0.013730722 0.025338462 -0.00077956641 -407.69008 0 310420 -407.69008 -407.69008 0.0054959607 0.009678406 -0.001584386 0.0083938621 -407.69008 0 Loop time of 0.258568 on 1 procs for 532 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.688970592 -407.690083944 -407.690083944 Force two-norm initial, final = 0.444536 1.35263e-05 Force max component initial, final = 0.347086 8.30855e-06 Final line search alpha, max atom move = 1 8.30855e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19725 | 0.19725 | 0.19725 | 0.0 | 76.28 Neigh | 0.016342 | 0.016342 | 0.016342 | 0.0 | 6.32 Comm | 0.011438 | 0.011438 | 0.011438 | 0.0 | 4.42 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.18 Other | | 0.03297 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310420 -407.73934 -407.73934 -384.25911 -4.092049 -531.24955 -617.43574 -407.73934 0 310500 -407.74132 -407.74132 -16.799564 3.9738589 -40.682632 -13.689918 -407.74132 0 310600 -407.74135 -407.74135 0.31621598 0.53020922 0.041139485 0.37729924 -407.74135 0 310700 -407.74135 -407.74135 0.054541155 0.21156591 -0.70552406 0.65758161 -407.74135 0 310800 -407.74135 -407.74135 -0.001967715 -0.0031818318 0.092075341 -0.094796654 -407.74135 0 310900 -407.74135 -407.74135 -7.282357e-06 5.3177267e-05 -7.3730264e-05 -1.2940741e-06 -407.74135 0 311000 -407.74135 -407.74135 -5.2758246e-07 2.477407e-06 4.9930983e-06 -9.0532527e-06 -407.74135 0 311100 -407.74135 -407.74135 6.3480142e-09 -5.8367171e-08 4.4025961e-08 3.3385253e-08 -407.74135 0 311124 -407.74135 -407.74135 5.5059279e-09 -2.5660099e-09 6.5319954e-09 1.2551798e-08 -407.74135 0 Loop time of 0.322337 on 1 procs for 704 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.739335128 -407.741346174 -407.741346174 Force two-norm initial, final = 0.720383 1.33024e-11 Force max component initial, final = 0.530159 1.0776e-11 Final line search alpha, max atom move = 1 1.0776e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24725 | 0.24725 | 0.24725 | 0.0 | 76.70 Neigh | 0.019225 | 0.019225 | 0.019225 | 0.0 | 5.96 Comm | 0.014271 | 0.014271 | 0.014271 | 0.0 | 4.43 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.20 Other | | 0.04083 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311124 -407.77367 -407.77367 -316.64499 212.32787 -634.74783 -527.51502 -407.77367 0 311200 -407.77529 -407.77529 -2.4971345 -2.299208 -4.7952549 -0.39694069 -407.77529 0 311300 -407.77531 -407.77531 2.6588815 2.6040702 3.013217 2.3593573 -407.77531 0 311400 -407.77531 -407.77531 -0.6744287 -0.29252003 -3.3344709 1.6037048 -407.77531 0 311500 -407.77531 -407.77531 -0.16994468 -0.13347003 -0.12634308 -0.25002092 -407.77531 0 311569 -407.77531 -407.77531 0.0015961308 0.0016013105 0.00085368379 0.002333398 -407.77531 0 Loop time of 0.212646 on 1 procs for 445 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.773670941 -407.775314976 -407.775314976 Force two-norm initial, final = 0.746613 3.17448e-06 Force max component initial, final = 0.544863 2.00273e-06 Final line search alpha, max atom move = 1 2.00273e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15703 | 0.15703 | 0.15703 | 0.0 | 73.85 Neigh | 0.018806 | 0.018806 | 0.018806 | 0.0 | 8.84 Comm | 0.0097353 | 0.0097353 | 0.0097353 | 0.0 | 4.58 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.04 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.18 Other | | 0.02661 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311569 -407.78621 -407.78621 -40.867419 683.30304 -561.1432 -244.76209 -407.78621 0 311600 -407.78688 -407.78688 44.889198 81.528381 15.279065 37.860149 -407.78688 0 311700 -407.78692 -407.78692 -3.5033629 -9.682546 1.9309906 -2.7585332 -407.78692 0 311800 -407.78692 -407.78692 2.4491818 3.9095467 7.5912626 -4.153264 -407.78692 0 311900 -407.78692 -407.78692 -0.042573796 -0.12438673 0.08954569 -0.092880348 -407.78692 0 312000 -407.78692 -407.78692 0.030656922 -0.099922904 0.084483848 0.10740982 -407.78692 0 312080 -407.78692 -407.78692 0.0049947724 0.0063272016 0.0046407933 0.0040163224 -407.78692 0 Loop time of 0.264812 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.786214444 -407.786922144 -407.786922144 Force two-norm initial, final = 0.791202 9.23683e-06 Force max component initial, final = 0.586393 5.42647e-06 Final line search alpha, max atom move = 1 5.42647e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20174 | 0.20174 | 0.20174 | 0.0 | 76.18 Neigh | 0.015901 | 0.015901 | 0.015901 | 0.0 | 6.00 Comm | 0.01178 | 0.01178 | 0.01178 | 0.0 | 4.45 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.20 Other | | 0.03477 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 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 : 312080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312080 -407.77308 -407.77308 204.43536 1047.2933 -483.43158 49.444376 -407.77308 0 312100 -407.77369 -407.77369 -35.154935 -26.6446 -44.453766 -34.366438 -407.77369 0 312200 -407.7737 -407.7737 2.942884 4.7193409 -1.2385788 5.3478899 -407.7737 0 312300 -407.7737 -407.7737 -2.0793294 -1.8166861 -3.0346237 -1.3866784 -407.7737 0 312400 -407.7737 -407.7737 -0.43445323 -0.53597058 -0.52633478 -0.24105433 -407.7737 0 312500 -407.77371 -407.77371 -0.5473921 -0.74221564 -0.096510974 -0.80344969 -407.77371 0 312600 -407.77371 -407.77371 -0.51558482 -0.74401074 -0.72389422 -0.078849512 -407.77371 0 312700 -407.77371 -407.77371 -0.41734223 0.087676364 -0.21093433 -1.1287687 -407.77371 0 312800 -407.77371 -407.77371 -0.072576699 -0.060767132 -0.1656245 0.0086615329 -407.77371 0 312900 -407.77371 -407.77371 -0.11230122 -0.1329999 -0.1227019 -0.081201847 -407.77371 0 313000 -407.77371 -407.77371 0.045721146 0.0079980575 0.082429543 0.046735839 -407.77371 0 313100 -407.77371 -407.77371 0.0011170577 -0.0015965518 -0.010126419 0.015074144 -407.77371 0 313200 -407.77371 -407.77371 0.0053021187 0.00612638 0.0074061849 0.0023737911 -407.77371 0 Loop time of 0.572109 on 1 procs for 1120 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.773079428 -407.7737052 -407.7737052 Force two-norm initial, final = 0.992216 8.65131e-06 Force max component initial, final = 0.898708 6.35967e-06 Final line search alpha, max atom move = 1 6.35967e-06 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46006 | 0.46006 | 0.46006 | 0.0 | 80.42 Neigh | 0.011311 | 0.011311 | 0.011311 | 0.0 | 1.98 Comm | 0.023346 | 0.023346 | 0.023346 | 0.0 | 4.08 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.18 Other | | 0.07616 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9395 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9395 Ave neighs/atom = 80.9914 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313200 -407.74238 -407.74238 245.26376 974.35536 -454.96976 216.40569 -407.74238 0 313300 -407.74318 -407.74318 -0.67986544 -3.022986 2.7031773 -1.7197876 -407.74318 0 313400 -407.74319 -407.74319 -1.9727138 -1.4443539 -2.2689815 -2.204806 -407.74319 0 313500 -407.74319 -407.74319 0.14679106 0.2933436 0.44103934 -0.29400978 -407.74319 0 313600 -407.74319 -407.74319 0.06137254 0.11073684 0.073926376 -0.00054559417 -407.74319 0 313700 -407.74319 -407.74319 0.03351634 0.059777266 0.00075676517 0.04001499 -407.74319 0 313709 -407.74319 -407.74319 -0.0067144678 -0.0079305846 -0.007322595 -0.0048902239 -407.74319 0 Loop time of 0.258035 on 1 procs for 509 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.742379316 -407.743185814 -407.743185814 Force two-norm initial, final = 0.944744 2.45438e-05 Force max component initial, final = 0.836229 6.80303e-06 Final line search alpha, max atom move = 1 6.80303e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20188 | 0.20188 | 0.20188 | 0.0 | 78.24 Neigh | 0.012882 | 0.012882 | 0.012882 | 0.0 | 4.99 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 4.15 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.17 Other | | 0.03204 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9386 Ave neighs/atom = 80.9138 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313709 -407.70957 -407.70957 61.09691 471.24348 -471.87016 183.91741 -407.70957 0 313800 -407.71011 -407.71011 0.78275965 1.6346001 -1.6476785 2.3613573 -407.71011 0 313900 -407.71011 -407.71011 0.3748253 0.021219789 1.1499028 -0.046646654 -407.71011 0 314000 -407.71011 -407.71011 0.102228 0.037083851 -0.21620502 0.48580518 -407.71011 0 314100 -407.71011 -407.71011 -0.082144677 -0.0041315564 -0.045770425 -0.19653205 -407.71011 0 314200 -407.71011 -407.71011 0.055955801 0.0094233882 0.096130675 0.06231334 -407.71011 0 314300 -407.71011 -407.71011 0.04600561 0.02485123 0.17762565 -0.064460051 -407.71011 0 314400 -407.71011 -407.71011 -1.7287835e-05 0.02158183 0.0025738776 -0.024207571 -407.71011 0 314413 -407.71011 -407.71011 0.0012104286 0.0037090381 -0.00078040809 0.00070265565 -407.71011 0 Loop time of 0.357933 on 1 procs for 704 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.709566719 -407.710110164 -407.710110164 Force two-norm initial, final = 0.598613 7.17596e-06 Force max component initial, final = 0.405055 3.18282e-06 Final line search alpha, max atom move = 1 3.18282e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28181 | 0.28181 | 0.28181 | 0.0 | 78.73 Neigh | 0.014484 | 0.014484 | 0.014484 | 0.0 | 4.05 Comm | 0.014876 | 0.014876 | 0.014876 | 0.0 | 4.16 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.19 Other | | 0.04595 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9386 Ave neighs/atom = 80.9138 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314413 -407.67582 -407.67582 -219.22427 -257.75057 -440.35069 40.428448 -407.67582 0 314500 -407.67596 -407.67596 5.0024606 7.8732838 7.6649097 -0.53081188 -407.67596 0 314600 -407.67596 -407.67596 0.31315481 2.5899164 0.46234679 -2.1127987 -407.67596 0 314700 -407.67596 -407.67596 -0.3078136 -0.097360487 -0.71993298 -0.10614734 -407.67596 0 314800 -407.67596 -407.67596 0.068638185 0.067624742 0.065325024 0.072964788 -407.67596 0 314900 -407.67596 -407.67596 0.00087156296 0.00055797667 0.0012046253 0.00085208687 -407.67596 0 315000 -407.67596 -407.67596 5.3107805e-06 -1.1163936e-05 1.1962586e-05 1.5133692e-05 -407.67596 0 315008 -407.67596 -407.67596 1.6486597e-06 -5.9506215e-06 1.2153798e-05 -1.2571974e-06 -407.67596 0 Loop time of 0.280071 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.675819126 -407.675961918 -407.675961918 Force two-norm initial, final = 0.441321 3.97191e-08 Force max component initial, final = 0.378024 1.0434e-08 Final line search alpha, max atom move = 1 1.0434e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2274 | 0.2274 | 0.2274 | 0.0 | 81.19 Neigh | 0.004426 | 0.004426 | 0.004426 | 0.0 | 1.58 Comm | 0.011309 | 0.011309 | 0.011309 | 0.0 | 4.04 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.17 Other | | 0.03636 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 315008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315008 -407.62235 -407.62235 -372.56965 -819.40986 -329.46647 31.167374 -407.62235 0 315100 -407.62256 -407.62256 -0.00020733416 -0.41189843 -1.0897168 1.5009933 -407.62256 0 315200 -407.62256 -407.62256 0.18900524 0.21713111 1.3707334 -1.0208488 -407.62256 0 315300 -407.62256 -407.62256 -0.76239396 -0.61302963 -0.5412443 -1.1329079 -407.62256 0 315400 -407.62256 -407.62256 -0.11451489 -0.92326505 0.49539356 0.08432683 -407.62256 0 315500 -407.62256 -407.62256 0.0034937316 0.0066736315 0.01786565 -0.014058086 -407.62256 0 315600 -407.62256 -407.62256 0.00050633781 0.0027099214 0.0033682692 -0.0045591772 -407.62256 0 315628 -407.62256 -407.62256 0.0010396121 0.0031660506 -0.0026768494 0.002629635 -407.62256 0 Loop time of 0.289971 on 1 procs for 620 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.622349176 -407.622560961 -407.622560961 Force two-norm initial, final = 0.759428 4.38798e-06 Force max component initial, final = 0.703327 2.71794e-06 Final line search alpha, max atom move = 1 2.71794e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23532 | 0.23532 | 0.23532 | 0.0 | 81.15 Neigh | 0.0043838 | 0.0043838 | 0.0043838 | 0.0 | 1.51 Comm | 0.011807 | 0.011807 | 0.011807 | 0.0 | 4.07 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.04 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.17 Other | | 0.03787 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 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 : 315628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315628 -407.53785 -407.53785 -421.86959 -1085.7614 -297.37954 117.53218 -407.53785 0 315700 -407.53827 -407.53827 10.183202 8.5125707 10.450645 11.58639 -407.53827 0 315800 -407.53827 -407.53827 -0.32847236 -0.72473817 0.71496256 -0.97564146 -407.53827 0 315900 -407.53827 -407.53827 -0.057788009 -0.15758506 0.12463741 -0.14041638 -407.53827 0 316000 -407.53827 -407.53827 -0.0051353978 0.0026563138 -0.032245427 0.01418292 -407.53827 0 316100 -407.53827 -407.53827 -3.8369095e-05 0.0040965018 -0.00089368387 -0.0033179252 -407.53827 0 316200 -407.53827 -407.53827 -1.3488293e-05 0.00011942166 -0.00032324017 0.00016335363 -407.53827 0 316236 -407.53827 -407.53827 4.7237215e-07 -1.1926704e-06 4.4327771e-06 -1.8229902e-06 -407.53827 0 Loop time of 0.383062 on 1 procs for 608 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.537847862 -407.538272285 -407.538272285 Force two-norm initial, final = 0.972838 5.85433e-09 Force max component initial, final = 0.931707 3.80245e-09 Final line search alpha, max atom move = 1 3.80245e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30799 | 0.30799 | 0.30799 | 0.0 | 80.40 Neigh | 0.0082464 | 0.0082464 | 0.0082464 | 0.0 | 2.15 Comm | 0.022568 | 0.022568 | 0.022568 | 0.0 | 5.89 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.16 Other | | 0.04352 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316236 -407.43316 -407.43316 -480.39592 -1219.6828 -375.39456 153.88963 -407.43316 0 316300 -407.43367 -407.43367 -0.94517097 -0.94410118 -0.068393868 -1.8230179 -407.43367 0 316400 -407.43367 -407.43367 -0.019829949 -0.077353023 -0.1857677 0.20363087 -407.43367 0 316500 -407.43367 -407.43367 -0.00094297336 -0.081777328 -0.0082694055 0.087217813 -407.43367 0 316600 -407.43367 -407.43367 5.0327463e-05 -0.00070252126 7.1440589e-05 0.00078206306 -407.43367 0 316627 -407.43367 -407.43367 0.0090833011 0.0056712853 0.014617926 0.0069606925 -407.43367 0 Loop time of 0.19481 on 1 procs for 391 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.43315747 -407.433672128 -407.433672128 Force two-norm initial, final = 1.10426 1.47384e-05 Force max component initial, final = 1.04633 1.25355e-05 Final line search alpha, max atom move = 1 1.25355e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15335 | 0.15335 | 0.15335 | 0.0 | 78.72 Neigh | 0.0078599 | 0.0078599 | 0.0078599 | 0.0 | 4.03 Comm | 0.0082171 | 0.0082171 | 0.0082171 | 0.0 | 4.22 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.17 Other | | 0.02497 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316627 -407.32638 -407.32638 -451.3652 -1165.9668 -409.40758 221.27875 -407.32638 0 316700 -407.32699 -407.32699 4.4607511 14.620555 -1.4016909 0.16338864 -407.32699 0 316800 -407.32699 -407.32699 -0.14678409 -0.50213897 0.25911999 -0.19733327 -407.32699 0 316900 -407.32699 -407.32699 -0.067107024 0.01500204 -0.063762565 -0.15256055 -407.32699 0 317000 -407.32699 -407.32699 0.00065952249 0.0047630059 0.0011769011 -0.0039613395 -407.32699 0 317021 -407.32699 -407.32699 -0.00092119683 -0.0008854235 -0.0005714378 -0.0013067292 -407.32699 0 Loop time of 0.203808 on 1 procs for 394 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.326376 -407.326993075 -407.326993075 Force two-norm initial, final = 1.0791 6.24257e-06 Force max component initial, final = 0.999931 1.2706e-06 Final line search alpha, max atom move = 1 1.2706e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15961 | 0.15961 | 0.15961 | 0.0 | 78.31 Neigh | 0.0090945 | 0.0090945 | 0.0090945 | 0.0 | 4.46 Comm | 0.0086067 | 0.0086067 | 0.0086067 | 0.0 | 4.22 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.05 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.19 Other | | 0.02602 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317021 -407.2275 -407.2275 -293.8719 -905.80853 -337.04085 361.23368 -407.2275 0 317100 -407.22833 -407.22833 -3.2919179 -2.6215469 -3.0048318 -4.2493752 -407.22833 0 317200 -407.22834 -407.22834 0.83501809 4.0106126 -0.15354437 -1.352014 -407.22834 0 317300 -407.22835 -407.22835 0.15626093 0.13832259 0.28869012 0.041770065 -407.22835 0 317400 -407.22835 -407.22835 0.05462421 0.078783647 0.026816588 0.058272397 -407.22835 0 317461 -407.22835 -407.22835 -0.010141669 -0.025154764 -0.0036672417 -0.0016030002 -407.22835 0 Loop time of 0.237335 on 1 procs for 440 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.227500414 -407.228345293 -407.228345293 Force two-norm initial, final = 0.890763 2.1928e-05 Force max component initial, final = 0.776597 2.15728e-05 Final line search alpha, max atom move = 1 2.15728e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18231 | 0.18231 | 0.18231 | 0.0 | 76.81 Neigh | 0.015538 | 0.015538 | 0.015538 | 0.0 | 6.55 Comm | 0.010076 | 0.010076 | 0.010076 | 0.0 | 4.25 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.18 Other | | 0.02892 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317461 -407.1396 -407.1396 -152.66598 -689.23937 -229.22325 460.46466 -407.1396 0 317500 -407.1406 -407.1406 -26.502086 39.724731 -92.115262 -27.115727 -407.1406 0 317600 -407.14066 -407.14066 4.9465132 6.984411 3.3758287 4.4792998 -407.14066 0 317700 -407.14066 -407.14066 -0.14024647 -0.062168167 0.33099686 -0.68956809 -407.14066 0 317800 -407.14066 -407.14066 -0.048010068 -0.053018293 0.044916549 -0.13592846 -407.14066 0 317886 -407.14066 -407.14066 -0.00064702585 -0.0053577106 -0.00016433462 0.0035809676 -407.14066 0 Loop time of 0.253722 on 1 procs for 425 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.139604367 -407.140663545 -407.140663545 Force two-norm initial, final = 0.747652 5.64184e-06 Force max component initial, final = 0.590826 4.59409e-06 Final line search alpha, max atom move = 1 4.59409e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19108 | 0.19108 | 0.19108 | 0.0 | 75.31 Neigh | 0.018841 | 0.018841 | 0.018841 | 0.0 | 7.43 Comm | 0.011 | 0.011 | 0.011 | 0.0 | 4.34 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.18 Other | | 0.03227 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317886 -407.06534 -407.06534 -68.799192 -526.22543 -146.23889 466.06675 -407.06534 0 317900 -407.06622 -407.06622 -102.52365 -141.70886 -109.03017 -56.831904 -407.06622 0 318000 -407.06636 -407.06636 2.4297426 6.8761305 0.21541691 0.1976803 -407.06636 0 318100 -407.06636 -407.06636 0.11274415 4.9735686 -1.6615064 -2.9738298 -407.06636 0 318200 -407.06636 -407.06636 -0.14955167 -0.048957826 0.065684847 -0.46538202 -407.06636 0 318300 -407.06636 -407.06636 0.074726788 0.070438764 -0.041715431 0.19545703 -407.06636 0 318400 -407.06636 -407.06636 -0.0026094324 -0.0085616227 0.003927835 -0.0031945097 -407.06636 0 318500 -407.06636 -407.06636 -0.0017767916 -0.0072899978 0.001557914 0.00040170892 -407.06636 0 318600 -407.06636 -407.06636 0.0020066149 0.010738321 0.0024027884 -0.0071212652 -407.06636 0 318700 -407.06636 -407.06636 -7.1686339e-09 -3.1882748e-08 -7.9353846e-08 8.9730692e-08 -407.06636 0 318800 -407.06636 -407.06636 -6.0340901e-09 -7.4017933e-09 3.297101e-09 -1.3997578e-08 -407.06636 0 318866 -407.06636 -407.06636 3.6035986e-10 -6.9843818e-11 8.9676613e-10 2.5415727e-10 -407.06636 0 Loop time of 0.49923 on 1 procs for 980 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.065343145 -407.066364624 -407.066364624 Force two-norm initial, final = 0.628005 1.53527e-12 Force max component initial, final = 0.451065 7.68667e-13 Final line search alpha, max atom move = 1 7.68667e-13 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39693 | 0.39693 | 0.39693 | 0.0 | 79.51 Neigh | 0.017343 | 0.017343 | 0.017343 | 0.0 | 3.47 Comm | 0.020671 | 0.020671 | 0.020671 | 0.0 | 4.14 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.05 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.18 Other | | 0.06318 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318866 -407.00741 -407.00741 -7.9679646 -363.05653 -93.055993 432.20863 -407.00741 0 318900 -407.0082 -407.0082 -41.240012 35.845543 -71.4279 -88.137679 -407.0082 0 319000 -407.00826 -407.00826 3.9291953 -1.6764185 11.871213 1.5927913 -407.00826 0 319100 -407.00826 -407.00826 -0.60803833 -0.82011272 -0.083137624 -0.92086463 -407.00826 0 319200 -407.00827 -407.00827 -0.40944484 -0.4964622 -0.65787614 -0.073996194 -407.00827 0 319300 -407.00827 -407.00827 -0.11114773 -0.28028381 -0.17301662 0.11985725 -407.00827 0 319400 -407.00827 -407.00827 -0.086815615 -0.073606589 -0.055312013 -0.13152824 -407.00827 0 319500 -407.00827 -407.00827 -0.18108151 -0.20916322 -0.23549372 -0.098587594 -407.00827 0 319600 -407.00827 -407.00827 -0.00077982413 -0.052690423 0.1698386 -0.11948765 -407.00827 0 319700 -407.00827 -407.00827 -0.012207451 -0.085278754 0.03432711 0.014329291 -407.00827 0 319800 -407.00827 -407.00827 -0.0010542948 -0.0057017736 0.0016063812 0.0009325081 -407.00827 0 319900 -407.00827 -407.00827 -0.0047103094 -0.00012346517 -0.0073026488 -0.0067048142 -407.00827 0 320000 -407.00827 -407.00827 -4.6356814e-05 0.00025121038 -0.00032938825 -6.0892577e-05 -407.00827 0 320023 -407.00827 -407.00827 3.6413191e-08 -4.5925188e-07 5.8175099e-07 -1.3259541e-08 -407.00827 0 Loop time of 0.577424 on 1 procs for 1157 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.007410083 -407.008265112 -407.008265112 Force two-norm initial, final = 0.503826 3.54324e-09 Force max component initial, final = 0.370481 9.43973e-10 Final line search alpha, max atom move = 1 9.43973e-10 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46522 | 0.46522 | 0.46522 | 0.0 | 80.57 Neigh | 0.01428 | 0.01428 | 0.01428 | 0.0 | 2.47 Comm | 0.0231 | 0.0231 | 0.0231 | 0.0 | 4.00 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.18 Other | | 0.07359 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320023 -406.96779 -406.96779 24.923647 -215.0674 -59.53284 349.37118 -406.96779 0 320100 -406.96835 -406.96835 -1.2937709 -2.8661905 0.70585378 -1.7209758 -406.96835 0 320200 -406.96836 -406.96836 -0.072377605 2.4543976 -0.24617885 -2.4253515 -406.96836 0 320300 -406.96836 -406.96836 -0.4009338 -0.36141025 -0.11734602 -0.72404513 -406.96836 0 320400 -406.96836 -406.96836 0.17653654 0.21728697 0.15775593 0.15456671 -406.96836 0 320500 -406.96836 -406.96836 -0.0007367013 0.0016203797 -0.0019654921 -0.0018649914 -406.96836 0 320600 -406.96836 -406.96836 -0.0024231511 -0.0017792414 -0.0029378629 -0.002552349 -406.96836 0 320700 -406.96836 -406.96836 -0.0034747665 -0.0048576933 -0.0028253692 -0.002741237 -406.96836 0 320800 -406.96836 -406.96836 -1.8424946e-06 -6.5040654e-06 -2.8165205e-05 2.9141786e-05 -406.96836 0 320807 -406.96836 -406.96836 -4.9325265e-08 -5.4021682e-06 -5.0027615e-06 1.0256954e-05 -406.96836 0 Loop time of 0.390265 on 1 procs for 784 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.967793014 -406.968356457 -406.968356457 Force two-norm initial, final = 0.367713 1.15557e-08 Force max component initial, final = 0.29949 8.79168e-09 Final line search alpha, max atom move = 1 8.79168e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30879 | 0.30879 | 0.30879 | 0.0 | 79.12 Neigh | 0.015545 | 0.015545 | 0.015545 | 0.0 | 3.98 Comm | 0.016029 | 0.016029 | 0.016029 | 0.0 | 4.11 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.19 Other | | 0.04902 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320807 -406.94655 -406.94655 24.322305 -104.72997 -33.198716 210.8956 -406.94655 0 320900 -406.94678 -406.94678 5.8878022 7.8779629 1.9321967 7.8532469 -406.94678 0 321000 -406.94679 -406.94679 -0.16475224 -3.056301 2.6685151 -0.10647079 -406.94679 0 321100 -406.94679 -406.94679 -0.24822784 -0.58121244 -0.49003719 0.32656611 -406.94679 0 321200 -406.94679 -406.94679 0.1956937 0.24952122 0.24316423 0.094395656 -406.94679 0 321300 -406.94679 -406.94679 0.0044213358 0.010390494 -1.3933879e-05 0.0028874469 -406.94679 0 321400 -406.94679 -406.94679 0.011071739 0.017744665 0.010491155 0.0049793982 -406.94679 0 321471 -406.94679 -406.94679 -0.0011535615 -0.001460785 -0.00063608436 -0.0013638153 -406.94679 0 Loop time of 0.318418 on 1 procs for 664 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.94655036 -406.946785756 -406.946785756 Force two-norm initial, final = 0.212927 2.01231e-06 Force max component initial, final = 0.180796 1.25241e-06 Final line search alpha, max atom move = 1 1.25241e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25681 | 0.25681 | 0.25681 | 0.0 | 80.65 Neigh | 0.0073638 | 0.0073638 | 0.0073638 | 0.0 | 2.31 Comm | 0.012963 | 0.012963 | 0.012963 | 0.0 | 4.07 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.18 Other | | 0.04059 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 321471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321471 -406.94216 -406.94216 5.7409134 -21.894225 -7.1177738 46.234739 -406.94216 0 321500 -406.9422 -406.9422 -5.2302851 -11.350531 -0.33063354 -4.009691 -406.9422 0 321600 -406.9422 -406.9422 1.1342899 1.2650689 1.8504072 0.28739375 -406.9422 0 321700 -406.9422 -406.9422 -0.87054268 -0.62902052 -1.3881412 -0.59446631 -406.9422 0 321800 -406.9422 -406.9422 -0.2823164 -0.20761894 -0.45092866 -0.18840161 -406.9422 0 321900 -406.9422 -406.9422 0.0012714753 0.018345015 -0.043125886 0.028595296 -406.9422 0 321940 -406.9422 -406.9422 0.00037391031 0.00075634277 0.00063449665 -0.00026910849 -406.9422 0 Loop time of 0.224494 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.942157708 -406.94220059 -406.94220059 Force two-norm initial, final = 0.0515412 2.452e-06 Force max component initial, final = 0.0396377 6.48436e-07 Final line search alpha, max atom move = 1 6.48436e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18234 | 0.18234 | 0.18234 | 0.0 | 81.22 Neigh | 0.0040042 | 0.0040042 | 0.0040042 | 0.0 | 1.78 Comm | 0.0091219 | 0.0091219 | 0.0091219 | 0.0 | 4.06 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.04 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.18 Other | | 0.02852 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 321940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321940 -406.95404 -406.95404 -11.4472 59.465905 20.496689 -114.3042 -406.95404 0 322000 -406.95413 -406.95413 -8.6546835 1.6562712 -2.2758509 -25.344471 -406.95413 0 322100 -406.95414 -406.95414 -0.30736972 0.8005156 -2.2254074 0.50278263 -406.95414 0 322200 -406.95414 -406.95414 0.010402383 -0.048150657 0.0011900149 0.07816779 -406.95414 0 322300 -406.95414 -406.95414 -0.00024426651 -0.0007390742 7.7243011e-05 -7.0968338e-05 -406.95414 0 322400 -406.95414 -406.95414 2.4040035e-05 -7.2799453e-05 0.00020059436 -5.56748e-05 -406.95414 0 322494 -406.95414 -406.95414 1.7142538e-06 -2.0259884e-05 8.9243509e-06 1.6478295e-05 -406.95414 0 Loop time of 0.285621 on 1 procs for 554 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.954042393 -406.954137349 -406.954137349 Force two-norm initial, final = 0.118243 3.27083e-08 Force max component initial, final = 0.0979956 1.73684e-08 Final line search alpha, max atom move = 1 1.73684e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22781 | 0.22781 | 0.22781 | 0.0 | 79.76 Neigh | 0.0094109 | 0.0094109 | 0.0094109 | 0.0 | 3.29 Comm | 0.011529 | 0.011529 | 0.011529 | 0.0 | 4.04 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.17 Other | | 0.0363 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322494 -406.98334 -406.98334 -25.733112 146.95488 46.964587 -271.11881 -406.98334 0 322500 -406.98358 -406.98358 31.357356 226.60598 -48.998092 -83.535815 -406.98358 0 322600 -406.98371 -406.98371 4.9544135 4.0159266 -1.3877875 12.235102 -406.98371 0 322700 -406.98371 -406.98371 -0.15368903 0.11935638 -0.54342473 -0.036998753 -406.98371 0 322800 -406.98371 -406.98371 -0.38583568 -0.71252998 -0.45534124 0.010364186 -406.98371 0 322900 -406.98371 -406.98371 -0.077901346 -0.21800287 0.033798331 -0.049499494 -406.98371 0 323000 -406.98371 -406.98371 -0.01213287 -0.075443089 0.059571668 -0.02052719 -406.98371 0 323100 -406.98371 -406.98371 -0.0091038607 -0.023565326 0.014070358 -0.017816613 -406.98371 0 323200 -406.98371 -406.98371 0.031921777 0.038557647 0.02488181 0.032325873 -406.98371 0 323300 -406.98371 -406.98371 3.9074901e-05 -0.0040877902 0.0028256706 0.0013793444 -406.98371 0 323400 -406.98371 -406.98371 6.4316598e-07 -1.1970392e-05 -9.1234169e-06 2.3023307e-05 -406.98371 0 323456 -406.98371 -406.98371 -6.4892975e-08 1.7464236e-07 -1.834917e-07 -1.8582958e-07 -406.98371 0 Loop time of 0.487312 on 1 procs for 962 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.983341289 -406.983713713 -406.983713713 Force two-norm initial, final = 0.277837 6.19408e-10 Force max component initial, final = 0.232431 1.59323e-10 Final line search alpha, max atom move = 1 1.59323e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39119 | 0.39119 | 0.39119 | 0.0 | 80.28 Neigh | 0.013052 | 0.013052 | 0.013052 | 0.0 | 2.68 Comm | 0.019703 | 0.019703 | 0.019703 | 0.0 | 4.04 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.04 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.17 Other | | 0.06237 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323456 -407.03111 -407.03111 -10.929509 271.25454 77.724664 -381.76773 -407.03111 0 323500 -407.03177 -407.03177 21.850597 18.808287 24.57389 22.169614 -407.03177 0 323600 -407.0318 -407.0318 -0.37632671 -5.535732 3.328233 1.0785189 -407.0318 0 323700 -407.0318 -407.0318 0.11672172 0.04428581 0.27715089 0.028728475 -407.0318 0 323800 -407.0318 -407.0318 0.033684168 -0.036298656 0.084268308 0.053082854 -407.0318 0 323900 -407.0318 -407.0318 -1.1473304e-05 -2.7751804e-05 3.7518654e-05 -4.4186762e-05 -407.0318 0 323939 -407.0318 -407.0318 -8.0932928e-05 -0.00044327985 -6.3520885e-06 0.00020683315 -407.0318 0 Loop time of 0.259153 on 1 procs for 483 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.031113762 -407.031803799 -407.031803799 Force two-norm initial, final = 0.419514 4.27494e-07 Force max component initial, final = 0.327272 3.79929e-07 Final line search alpha, max atom move = 1 3.79929e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20487 | 0.20487 | 0.20487 | 0.0 | 79.05 Neigh | 0.010129 | 0.010129 | 0.010129 | 0.0 | 3.91 Comm | 0.010593 | 0.010593 | 0.010593 | 0.0 | 4.09 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.18 Other | | 0.03301 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323939 -407.09649 -407.09649 37.386257 427.77418 116.37821 -431.99362 -407.09649 0 324000 -407.09737 -407.09737 23.508228 16.24572 36.742545 17.536418 -407.09737 0 324100 -407.09739 -407.09739 1.707271 1.6566045 1.8780684 1.5871401 -407.09739 0 324200 -407.09739 -407.09739 0.17804101 -0.15244448 0.98427538 -0.29770787 -407.09739 0 324300 -407.09739 -407.09739 -0.00037249705 0.0005298252 -0.010314062 0.008666746 -407.09739 0 324400 -407.09739 -407.09739 1.8121561e-05 -0.00012618782 -9.1807556e-05 0.00027236006 -407.09739 0 324500 -407.09739 -407.09739 3.2109855e-07 2.2746054e-07 4.4814786e-07 2.8768725e-07 -407.09739 0 324600 -407.09739 -407.09739 1.5026357e-09 -6.0834386e-09 3.3141911e-09 7.2771545e-09 -407.09739 0 324640 -407.09739 -407.09739 5.9503584e-10 -2.8991762e-09 7.4001997e-10 3.9442637e-09 -407.09739 0 Loop time of 0.342874 on 1 procs for 701 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.096493054 -407.09739267 -407.09739267 Force two-norm initial, final = 0.543052 4.39107e-12 Force max component initial, final = 0.370306 3.38167e-12 Final line search alpha, max atom move = 1 3.38167e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27063 | 0.27063 | 0.27063 | 0.0 | 78.93 Neigh | 0.015324 | 0.015324 | 0.015324 | 0.0 | 4.47 Comm | 0.014061 | 0.014061 | 0.014061 | 0.0 | 4.10 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.18 Other | | 0.04214 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324640 -407.17692 -407.17692 107.71427 586.28997 180.59871 -443.74588 -407.17692 0 324700 -407.17789 -407.17789 -11.80919 -2.9423645 -18.189924 -14.29528 -407.17789 0 324800 -407.17792 -407.17792 1.1491132 -2.1914346 1.9496317 3.6891426 -407.17792 0 324900 -407.17792 -407.17792 -0.016407234 0.046380366 -0.16515528 0.069553211 -407.17792 0 324919 -407.17792 -407.17792 0.024229946 0.0063965424 0.022667886 0.043625409 -407.17792 0 Loop time of 0.140791 on 1 procs for 279 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.17692489 -407.177917154 -407.177917154 Force two-norm initial, final = 0.659955 7.52388e-05 Force max component initial, final = 0.502553 3.74047e-05 Final line search alpha, max atom move = 1 3.74047e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10518 | 0.10518 | 0.10518 | 0.0 | 74.70 Neigh | 0.013473 | 0.013473 | 0.013473 | 0.0 | 9.57 Comm | 0.0059867 | 0.0059867 | 0.0059867 | 0.0 | 4.25 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.03 Modify | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.15 Other | | 0.01589 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324919 -407.26969 -407.26969 215.20168 769.74458 276.06353 -400.20307 -407.26969 0 325000 -407.27057 -407.27057 15.917234 22.97749 26.998332 -2.2241197 -407.27057 0 325100 -407.27059 -407.27059 0.68010447 4.9799511 -1.3714726 -1.5681651 -407.27059 0 325200 -407.27059 -407.27059 0.25518812 0.43750905 -0.14721421 0.47526952 -407.27059 0 325300 -407.27059 -407.27059 -0.00010264927 0.0036438303 -0.00026671928 -0.0036850588 -407.27059 0 325383 -407.27059 -407.27059 3.7981943e-08 -8.3948344e-07 9.8006983e-08 8.5542229e-07 -407.27059 0 Loop time of 0.238798 on 1 procs for 464 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.269686723 -407.270587413 -407.270587413 Force two-norm initial, final = 0.788127 2.22411e-09 Force max component initial, final = 0.659818 7.33534e-10 Final line search alpha, max atom move = 1 7.33534e-10 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18361 | 0.18361 | 0.18361 | 0.0 | 76.89 Neigh | 0.01467 | 0.01467 | 0.01467 | 0.0 | 6.14 Comm | 0.010145 | 0.010145 | 0.010145 | 0.0 | 4.25 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.18 Other | | 0.02988 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325383 -407.37273 -407.37273 375.25013 1035.1721 381.02335 -290.44505 -407.37273 0 325400 -407.37333 -407.37333 -98.397932 -130.23285 -49.881051 -115.07989 -407.37333 0 325500 -407.3734 -407.3734 -4.6135315 -3.7596387 -15.792883 5.7119274 -407.3734 0 325600 -407.37341 -407.37341 0.068088065 0.28293609 -0.64674227 0.56807038 -407.37341 0 325700 -407.37341 -407.37341 -0.22048193 0.15191243 -0.37620696 -0.43715125 -407.37341 0 325800 -407.37341 -407.37341 0.0027187359 0.003039765 -0.015972764 0.021089207 -407.37341 0 325900 -407.37341 -407.37341 6.5429435e-05 -0.00034489151 0.0023623993 -0.0018212195 -407.37341 0 326000 -407.37341 -407.37341 -0.00027724393 -0.00061604158 -0.00022877522 1.3085008e-05 -407.37341 0 326100 -407.37341 -407.37341 1.6708649e-07 1.1543996e-07 1.816257e-07 2.0419381e-07 -407.37341 0 326196 -407.37341 -407.37341 1.271181e-07 1.0703948e-07 1.454015e-07 1.2891331e-07 -407.37341 0 Loop time of 0.404457 on 1 procs for 813 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.37272986 -407.373405611 -407.373405611 Force two-norm initial, final = 0.981368 1.90581e-10 Force max component initial, final = 0.887432 1.2468e-10 Final line search alpha, max atom move = 1 1.2468e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31786 | 0.31786 | 0.31786 | 0.0 | 78.59 Neigh | 0.016649 | 0.016649 | 0.016649 | 0.0 | 4.12 Comm | 0.016873 | 0.016873 | 0.016873 | 0.0 | 4.17 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.04 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.19 Other | | 0.05216 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326196 -407.48063 -407.48063 459.82549 1202.8026 402.64403 -225.97018 -407.48063 0 326200 -407.48099 -407.48099 -34.209725 -35.53044 4.2883702 -71.387106 -407.48099 0 326300 -407.4812 -407.4812 3.242374 3.8500675 5.0834421 0.79361229 -407.4812 0 326400 -407.4812 -407.4812 -0.036974395 -0.27055559 0.4498031 -0.2901707 -407.4812 0 326500 -407.4812 -407.4812 -0.025898757 0.028543454 0.047205174 -0.1534449 -407.4812 0 326600 -407.4812 -407.4812 -0.18604291 -0.15292899 -0.035925909 -0.36927384 -407.4812 0 326661 -407.4812 -407.4812 0.0071805043 0.0039593896 -0.0094899733 0.027072096 -407.4812 0 Loop time of 0.242508 on 1 procs for 465 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.48062644 -407.481196939 -407.481196939 Force two-norm initial, final = 1.10644 2.68876e-05 Force max component initial, final = 1.03138 2.32273e-05 Final line search alpha, max atom move = 1 2.32273e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18703 | 0.18703 | 0.18703 | 0.0 | 77.12 Neigh | 0.013746 | 0.013746 | 0.013746 | 0.0 | 5.67 Comm | 0.010279 | 0.010279 | 0.010279 | 0.0 | 4.24 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.17 Other | | 0.03095 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326661 -407.57916 -407.57916 392.82631 1116.6738 319.02103 -257.2159 -407.57916 0 326700 -407.57975 -407.57975 25.603239 15.334391 32.580316 28.895011 -407.57975 0 326800 -407.57977 -407.57977 2.2170045 1.9677686 2.6490729 2.034172 -407.57977 0 326900 -407.57977 -407.57977 -0.037486793 -0.041504925 -0.040038443 -0.030917011 -407.57977 0 327000 -407.57977 -407.57977 -0.0011590535 -0.00037395391 -0.0023912543 -0.00071195223 -407.57977 0 327100 -407.57977 -407.57977 4.0153179e-07 6.5624756e-06 -1.5814757e-06 -3.7764046e-06 -407.57977 0 327200 -407.57977 -407.57977 -1.0620723e-08 -1.1295623e-08 -1.3352233e-08 -7.2143138e-09 -407.57977 0 327300 -407.57977 -407.57977 -1.4285555e-09 1.0540881e-09 -3.4164594e-09 -1.9232951e-09 -407.57977 0 327351 -407.57977 -407.57977 4.5678794e-09 5.5910514e-09 6.20131e-09 1.9112769e-09 -407.57977 0 Loop time of 0.339082 on 1 procs for 690 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 = -407.579156498 -407.579765834 -407.579765834 Force two-norm initial, final = 1.02254 7.47525e-12 Force max component initial, final = 0.957813 5.32088e-12 Final line search alpha, max atom move = 1 5.32088e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27052 | 0.27052 | 0.27052 | 0.0 | 79.78 Neigh | 0.010371 | 0.010371 | 0.010371 | 0.0 | 3.06 Comm | 0.013892 | 0.013892 | 0.013892 | 0.0 | 4.10 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.18 Other | | 0.04357 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327351 -407.65084 -407.65084 354.51448 982.41225 290.6961 -209.56492 -407.65084 0 327400 -407.65129 -407.65129 4.4259296 5.5879916 4.3645737 3.3252234 -407.65129 0 327500 -407.6513 -407.6513 -2.6332312 1.6699628 -2.9888016 -6.5808549 -407.6513 0 327600 -407.6513 -407.6513 -0.47728465 -0.7758577 -0.55902612 -0.096970135 -407.6513 0 327700 -407.6513 -407.6513 -0.1190961 0.33764678 -0.0622868 -0.63264828 -407.6513 0 327800 -407.6513 -407.6513 0.0092890664 0.012042035 -0.0012356868 0.017060851 -407.6513 0 327900 -407.6513 -407.6513 0.00010227127 0.00016656563 -0.0001515647 0.00029181289 -407.6513 0 328000 -407.6513 -407.6513 1.0688611e-05 2.3155957e-05 3.4205299e-06 5.4893448e-06 -407.6513 0 328100 -407.6513 -407.6513 -9.9331922e-10 -1.6058985e-08 6.831493e-09 6.2475346e-09 -407.6513 0 328166 -407.6513 -407.6513 3.7786802e-09 4.6048254e-09 3.5799166e-09 3.1512988e-09 -407.6513 0 Loop time of 0.384936 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650837654 -407.651299974 -407.651299974 Force two-norm initial, final = 0.899098 7.26363e-12 Force max component initial, final = 0.842878 3.94963e-12 Final line search alpha, max atom move = 1 3.94963e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30933 | 0.30933 | 0.30933 | 0.0 | 80.36 Neigh | 0.010134 | 0.010134 | 0.010134 | 0.0 | 2.63 Comm | 0.015715 | 0.015715 | 0.015715 | 0.0 | 4.08 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.18 Other | | 0.04893 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328166 -407.69454 -407.69454 281.12723 623.90643 377.87066 -158.39541 -407.69454 0 328200 -407.69475 -407.69475 -1.4753899 0.59931608 -0.50599701 -4.5194887 -407.69475 0 328300 -407.69476 -407.69476 -3.4737114 -6.1733428 -3.0937395 -1.1540519 -407.69476 0 328400 -407.69476 -407.69476 0.092591376 -0.056597625 0.21838635 0.1159854 -407.69476 0 328500 -407.69476 -407.69476 0.051640749 0.11115443 0.12160628 -0.077838459 -407.69476 0 328600 -407.69476 -407.69476 0.033720729 0.071737311 0.11245972 -0.083034847 -407.69476 0 328700 -407.69476 -407.69476 -0.0021420734 -0.026158172 -0.030638493 0.050370444 -407.69476 0 328800 -407.69476 -407.69476 0.038314018 0.036512689 0.044117951 0.034311415 -407.69476 0 328900 -407.69476 -407.69476 0.00019586329 -0.0061126712 0.0065479799 0.00015228121 -407.69476 0 329000 -407.69476 -407.69476 8.4894674e-09 -1.221344e-06 4.5249717e-07 7.9431526e-07 -407.69476 0 329098 -407.69476 -407.69476 1.1118111e-09 -2.2232234e-09 -2.5764983e-09 8.1351549e-09 -407.69476 0 Loop time of 0.446019 on 1 procs for 932 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.694542635 -407.694762619 -407.694762619 Force two-norm initial, final = 0.641604 1.36859e-11 Force max component initial, final = 0.535423 6.98408e-12 Final line search alpha, max atom move = 1 6.98408e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35907 | 0.35907 | 0.35907 | 0.0 | 80.50 Neigh | 0.010091 | 0.010091 | 0.010091 | 0.0 | 2.26 Comm | 0.018319 | 0.018319 | 0.018319 | 0.0 | 4.11 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.04 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.18 Other | | 0.05755 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329098 -407.72858 -407.72858 37.071532 -83.229393 459.27943 -264.83544 -407.72858 0 329100 -407.72867 -407.72867 37.899631 12.433273 11.861125 89.404495 -407.72867 0 329200 -407.72907 -407.72907 -0.016464142 -1.6226288 -7.1384875 8.7117239 -407.72907 0 329300 -407.72908 -407.72908 0.04895159 -0.36916831 0.23292037 0.28310271 -407.72908 0 329400 -407.72908 -407.72908 0.31959806 0.042490607 0.2506263 0.66567726 -407.72908 0 329500 -407.72908 -407.72908 -0.0045151299 -0.09795085 -0.0030374002 0.087442861 -407.72908 0 329600 -407.72908 -407.72908 -4.052489e-05 6.098816e-05 -0.00024030734 5.7744511e-05 -407.72908 0 329700 -407.72908 -407.72908 -8.3264619e-06 -5.94255e-06 -7.2484781e-06 -1.1788358e-05 -407.72908 0 329800 -407.72908 -407.72908 3.3358113e-07 5.9402114e-07 5.0663178e-07 -9.9909512e-08 -407.72908 0 329900 -407.72908 -407.72908 3.8941364e-09 6.2402271e-09 1.489423e-10 5.2932397e-09 -407.72908 0 329937 -407.72908 -407.72908 7.9544989e-10 -6.9146235e-10 8.9272248e-09 -5.8494128e-09 -407.72908 0 Loop time of 0.409302 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.728578138 -407.729079763 -407.729079763 Force two-norm initial, final = 0.465614 9.31488e-12 Force max component initial, final = 0.394217 7.6602e-12 Final line search alpha, max atom move = 1 7.6602e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32537 | 0.32537 | 0.32537 | 0.0 | 79.49 Neigh | 0.012168 | 0.012168 | 0.012168 | 0.0 | 2.97 Comm | 0.017232 | 0.017232 | 0.017232 | 0.0 | 4.21 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.04 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.19 Other | | 0.05359 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329937 -407.76426 -407.76426 -228.51709 -758.53092 460.32528 -387.34563 -407.76426 0 330000 -407.76526 -407.76526 1.1733841 -31.777567 -3.0780969 38.375816 -407.76526 0 330100 -407.76529 -407.76529 -0.0047887973 4.5845307 -2.6873761 -1.911521 -407.76529 0 330200 -407.76529 -407.76529 -0.35034968 0.46422986 -1.4040009 -0.111278 -407.76529 0 330300 -407.76529 -407.76529 0.028162189 0.031355603 0.086923153 -0.033792187 -407.76529 0 330400 -407.76529 -407.76529 0.012491375 0.020294512 0.0096335733 0.0075460387 -407.76529 0 330404 -407.76529 -407.76529 0.029144204 0.024842069 0.031198519 0.031392026 -407.76529 0 Loop time of 0.249235 on 1 procs for 467 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 = -407.764260395 -407.765290726 -407.765290726 Force two-norm initial, final = 0.836433 4.68315e-05 Force max component initial, final = 0.651073 2.69436e-05 Final line search alpha, max atom move = 1 2.69436e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18684 | 0.18684 | 0.18684 | 0.0 | 74.96 Neigh | 0.020098 | 0.020098 | 0.020098 | 0.0 | 8.06 Comm | 0.010899 | 0.010899 | 0.010899 | 0.0 | 4.37 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.04 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.18 Other | | 0.03085 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 67 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330404 -407.79102 -407.79102 -317.60581 -1078.7008 445.71355 -319.83019 -407.79102 0 330500 -407.79194 -407.79194 0.3670277 -11.067324 16.432705 -4.2642981 -407.79194 0 330600 -407.79195 -407.79195 -1.3761149 -0.38096698 -0.1008619 -3.6465157 -407.79195 0 330700 -407.79195 -407.79195 0.48226733 0.8351029 0.049296745 0.56240235 -407.79195 0 330800 -407.79195 -407.79195 0.015162526 0.016261824 0.0092331691 0.019992585 -407.79195 0 330876 -407.79195 -407.79195 4.9503995e-05 0.0001926239 3.7174479e-05 -8.1286393e-05 -407.79195 0 Loop time of 0.234613 on 1 procs for 472 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.791019307 -407.791950533 -407.791950533 Force two-norm initial, final = 1.04163 1.84094e-07 Force max component initial, final = 0.925713 1.6538e-07 Final line search alpha, max atom move = 1 1.6538e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17848 | 0.17848 | 0.17848 | 0.0 | 76.07 Neigh | 0.014821 | 0.014821 | 0.014821 | 0.0 | 6.32 Comm | 0.010365 | 0.010365 | 0.010365 | 0.0 | 4.42 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.17 Other | | 0.03049 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330876 -407.79442 -407.79442 -161.24395 -940.3568 494.73102 -38.106071 -407.79442 0 330900 -407.79501 -407.79501 14.604809 1.667982 32.428039 9.7184057 -407.79501 0 331000 -407.79504 -407.79504 2.2268856 -1.1364663 8.8495299 -1.0324066 -407.79504 0 331100 -407.79504 -407.79504 -0.024392194 -0.17962022 -0.45998148 0.56642512 -407.79504 0 331200 -407.79504 -407.79504 -0.00085054004 -0.00025624294 0.00039706283 -0.00269244 -407.79504 0 331300 -407.79504 -407.79504 8.820225e-07 -2.5563714e-05 2.8072696e-05 1.3708578e-07 -407.79504 0 331400 -407.79504 -407.79504 -2.1626973e-08 -1.6539998e-08 -3.1850054e-08 -1.6490868e-08 -407.79504 0 331500 -407.79504 -407.79504 1.3355744e-09 7.9333849e-10 4.4253962e-09 -1.2120114e-09 -407.79504 0 331551 -407.79504 -407.79504 1.9785476e-09 2.5099141e-09 -5.189297e-11 3.4776216e-09 -407.79504 0 Loop time of 0.344415 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.794415525 -407.795043091 -407.795043091 Force two-norm initial, final = 0.91422 4.02571e-12 Force max component initial, final = 0.806814 2.98338e-12 Final line search alpha, max atom move = 1 2.98338e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26747 | 0.26747 | 0.26747 | 0.0 | 77.66 Neigh | 0.011728 | 0.011728 | 0.011728 | 0.0 | 3.41 Comm | 0.015349 | 0.015349 | 0.015349 | 0.0 | 4.46 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.04 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.21 Other | | 0.04902 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331551 -407.77033 -407.77033 144.47784 -482.16602 581.93431 333.66523 -407.77033 0 331600 -407.77146 -407.77146 -5.3574878 -7.1422966 -5.0929543 -3.8372126 -407.77146 0 331700 -407.77151 -407.77151 0.030990995 -3.7476175 1.9129453 1.9276452 -407.77151 0 331800 -407.77152 -407.77152 1.5114698 5.872623 0.049188249 -1.3874018 -407.77152 0 331900 -407.77152 -407.77152 0.12928757 0.20215293 0.51445566 -0.32874588 -407.77152 0 332000 -407.77152 -407.77152 0.13073502 0.16598369 0.23192251 -0.005701135 -407.77152 0 332084 -407.77152 -407.77152 0.0046535735 0.016218084 -0.011200976 0.0089436119 -407.77152 0 Loop time of 0.361092 on 1 procs for 533 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.7703324 -407.77151586 -407.77151586 Force two-norm initial, final = 0.718783 2.71683e-05 Force max component initial, final = 0.499252 1.39227e-05 Final line search alpha, max atom move = 1 1.39227e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29177 | 0.29177 | 0.29177 | 0.0 | 80.80 Neigh | 0.017982 | 0.017982 | 0.017982 | 0.0 | 4.98 Comm | 0.012717 | 0.012717 | 0.012717 | 0.0 | 3.52 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.15 Other | | 0.03801 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332084 -407.71726 -407.71726 211.5492 290.95814 -105.18052 448.86998 -407.71726 0 332100 -407.71811 -407.71811 -76.52938 -89.513998 -24.643469 -115.43067 -407.71811 0 332200 -407.71827 -407.71827 -0.53559276 -11.89276 4.1608385 6.1251437 -407.71827 0 332300 -407.71827 -407.71827 -0.13358447 -0.12429085 -0.083301758 -0.1931608 -407.71827 0 332400 -407.71827 -407.71827 -0.2864065 -0.075173611 -0.027513544 -0.75653234 -407.71827 0 332500 -407.71827 -407.71827 -0.039341724 -0.014184711 -0.1946191 0.090778638 -407.71827 0 332600 -407.71827 -407.71827 0.055481109 0.06084246 -0.01041031 0.11601118 -407.71827 0 332700 -407.71827 -407.71827 0.014632096 -0.038449583 0.026857519 0.055488353 -407.71827 0 332800 -407.71827 -407.71827 -0.045535696 0.055609783 -0.1318748 -0.060342075 -407.71827 0 332900 -407.71827 -407.71827 1.9850148e-05 0.0020837718 -0.002630756 0.00060653458 -407.71827 0 333000 -407.71827 -407.71827 1.7485884e-06 -2.7077794e-06 7.0211452e-06 9.3239938e-07 -407.71827 0 333068 -407.71827 -407.71827 -1.0678596e-08 1.9730634e-07 -1.3045875e-07 -9.8883381e-08 -407.71827 0 Loop time of 0.603788 on 1 procs for 984 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.717260489 -407.718271724 -407.718271724 Force two-norm initial, final = 0.482332 2.53429e-10 Force max component initial, final = 0.385154 1.69313e-10 Final line search alpha, max atom move = 1 1.69313e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46068 | 0.46068 | 0.46068 | 0.0 | 76.30 Neigh | 0.035563 | 0.035563 | 0.035563 | 0.0 | 5.89 Comm | 0.021971 | 0.021971 | 0.021971 | 0.0 | 3.64 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.15 Other | | 0.08447 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333068 -407.66662 -407.66662 237.40557 -179.04988 356.82471 534.44188 -407.66662 0 333100 -407.6682 -407.6682 -9.2528952 -25.819415 -1.9027223 -0.036548251 -407.6682 0 333200 -407.66831 -407.66831 -1.8266593 -11.66896 -0.58218113 6.771163 -407.66831 0 333300 -407.66832 -407.66832 -1.9549944 -2.1660153 -3.7453557 0.046387736 -407.66832 0 333400 -407.66832 -407.66832 -0.018826877 -0.025068684 -0.011210174 -0.020201774 -407.66832 0 333477 -407.66832 -407.66832 0.00046649593 0.0051586554 0.0023632828 -0.0061224504 -407.66832 0 Loop time of 0.239876 on 1 procs for 409 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.666624667 -407.668316935 -407.668316935 Force two-norm initial, final = 0.592928 7.19471e-06 Force max component initial, final = 0.458661 5.25438e-06 Final line search alpha, max atom move = 1 5.25438e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17308 | 0.17308 | 0.17308 | 0.0 | 72.15 Neigh | 0.023467 | 0.023467 | 0.023467 | 0.0 | 9.78 Comm | 0.011231 | 0.011231 | 0.011231 | 0.0 | 4.68 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.18 Other | | 0.0316 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333477 -407.60196 -407.60196 51.887056 -294.92645 25.859065 424.72855 -407.60196 0 333500 -407.60297 -407.60297 -30.400268 -81.482589 -50.915563 41.197347 -407.60297 0 333600 -407.60312 -407.60312 -11.840342 -10.655796 -8.6844253 -16.180806 -407.60312 0 333700 -407.60312 -407.60312 0.23286474 0.7159585 -0.17511099 0.15774671 -407.60312 0 333800 -407.60312 -407.60312 0.0079982978 0.011204184 0.0012825261 0.011508184 -407.60312 0 333900 -407.60312 -407.60312 0.00034939747 0.0019946176 -0.0019694119 0.0010229867 -407.60312 0 334000 -407.60312 -407.60312 0.0014037127 0.00026775779 0.0017637879 0.0021795925 -407.60312 0 334100 -407.60312 -407.60312 2.3578149e-05 3.2405146e-05 0.00013664495 -9.8315648e-05 -407.60312 0 334124 -407.60312 -407.60312 7.6151387e-05 7.9528503e-05 8.8420439e-05 6.0505218e-05 -407.60312 0 Loop time of 0.415543 on 1 procs for 647 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.601963482 -407.603121898 -407.603121898 Force two-norm initial, final = 0.46224 1.21839e-07 Force max component initial, final = 0.364589 7.59006e-08 Final line search alpha, max atom move = 1 7.59006e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28928 | 0.28928 | 0.28928 | 0.0 | 69.61 Neigh | 0.034337 | 0.034337 | 0.034337 | 0.0 | 8.26 Comm | 0.015528 | 0.015528 | 0.015528 | 0.0 | 3.74 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.16 Other | | 0.07558 | | | 18.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334124 -407.53153 -407.53153 -311.48674 -685.95537 -370.71821 122.21337 -407.53153 0 334200 -407.53188 -407.53188 -20.065855 2.9629067 -48.148689 -15.011782 -407.53188 0 334300 -407.53189 -407.53189 3.6686289 6.1482033 6.2607594 -1.4030761 -407.53189 0 334400 -407.53189 -407.53189 -0.50237969 0.3631326 -0.5422426 -1.3280291 -407.53189 0 334500 -407.5319 -407.5319 0.016349664 -0.12540372 0.29734398 -0.12289127 -407.5319 0 334600 -407.5319 -407.5319 0.014890829 0.092230144 0.036337831 -0.083895488 -407.5319 0 334700 -407.5319 -407.5319 0.00011270155 1.4887379e-05 0.00025533037 6.7886906e-05 -407.5319 0 334800 -407.5319 -407.5319 1.1156294e-06 1.0761183e-06 8.1299879e-07 1.4577712e-06 -407.5319 0 334900 -407.5319 -407.5319 -4.2187733e-08 -6.4173311e-08 -4.0492176e-09 -5.834067e-08 -407.5319 0 334916 -407.5319 -407.5319 -4.9699068e-09 1.9845024e-08 -1.5492293e-08 -1.9262451e-08 -407.5319 0 Loop time of 0.393203 on 1 procs for 792 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.531531817 -407.53189503 -407.53189503 Force two-norm initial, final = 0.680185 2.74459e-11 Force max component initial, final = 0.588877 1.70384e-11 Final line search alpha, max atom move = 1 1.70384e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31055 | 0.31055 | 0.31055 | 0.0 | 78.98 Neigh | 0.010846 | 0.010846 | 0.010846 | 0.0 | 2.76 Comm | 0.016781 | 0.016781 | 0.016781 | 0.0 | 4.27 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.04 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.20 Other | | 0.05408 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 31 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 : 334916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334916 -407.46333 -407.46333 -485.13681 -863.59233 -542.72672 -49.091382 -407.46333 0 335000 -407.4635 -407.4635 1.0861959 0.97919339 1.148603 1.1307915 -407.4635 0 335100 -407.4635 -407.4635 0.021095452 0.021567063 0.021319016 0.020400278 -407.4635 0 335200 -407.4635 -407.4635 -0.00096886481 -0.00037889863 -0.001140036 -0.0013876597 -407.4635 0 335300 -407.4635 -407.4635 5.3074726e-08 2.7040397e-07 -2.029609e-07 9.1781101e-08 -407.4635 0 335400 -407.4635 -407.4635 1.4659353e-07 1.7716447e-07 1.4831059e-07 1.1430552e-07 -407.4635 0 335466 -407.4635 -407.4635 3.1362205e-09 -4.8785335e-10 7.152506e-09 2.7440088e-09 -407.4635 0 Loop time of 0.292722 on 1 procs for 550 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.463325661 -407.463504581 -407.463504581 Force two-norm initial, final = 0.876569 6.84885e-12 Force max component initial, final = 0.741221 6.13767e-12 Final line search alpha, max atom move = 1 6.13767e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22833 | 0.22833 | 0.22833 | 0.0 | 78.00 Neigh | 0.0025179 | 0.0025179 | 0.0025179 | 0.0 | 0.86 Comm | 0.010661 | 0.010661 | 0.010661 | 0.0 | 3.64 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.16 Other | | 0.05067 | | | 17.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 335466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335466 -407.40321 -407.40321 -435.14044 -773.39026 -487.70122 -44.329829 -407.40321 0 335500 -407.40335 -407.40335 -0.70927402 -0.81913758 -0.887764 -0.42092049 -407.40335 0 335600 -407.40335 -407.40335 0.11163676 -0.21964434 0.86535692 -0.31080229 -407.40335 0 335700 -407.40335 -407.40335 -0.017756093 -0.39300828 0.35223545 -0.012495446 -407.40335 0 335800 -407.40335 -407.40335 -0.068071413 -0.0076707046 -0.26206118 0.065517647 -407.40335 0 335829 -407.40335 -407.40335 -0.0033085549 -0.0023871421 -0.017456828 0.0099183053 -407.40335 0 Loop time of 0.158026 on 1 procs for 363 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.403205115 -407.403348594 -407.403348594 Force two-norm initial, final = 0.785526 2.94233e-05 Force max component initial, final = 0.663571 1.49752e-05 Final line search alpha, max atom move = 1 1.49752e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1275 | 0.1275 | 0.1275 | 0.0 | 80.68 Neigh | 0.002991 | 0.002991 | 0.002991 | 0.0 | 1.89 Comm | 0.0066218 | 0.0066218 | 0.0066218 | 0.0 | 4.19 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.04 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.18 Other | | 0.02057 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 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 : 335829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335829 -407.35415 -407.35415 -341.44061 -612.53824 -392.58788 -19.195702 -407.35415 0 335900 -407.35423 -407.35423 -1.0703453 -1.0175947 -0.59449112 -1.5989502 -407.35423 0 336000 -407.35423 -407.35423 -0.044663803 -0.027840488 -0.072008197 -0.034142725 -407.35423 0 336100 -407.35423 -407.35423 0.00080238689 -0.0043430156 0.0015314798 0.0052186965 -407.35423 0 336140 -407.35423 -407.35423 -1.1566807e-05 0.00054114541 -0.00036161199 -0.00021423384 -407.35423 0 Loop time of 0.142544 on 1 procs for 311 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 = -407.354147075 -407.354233221 -407.354233221 Force two-norm initial, final = 0.624303 1.38477e-06 Force max component initial, final = 0.525398 4.64168e-07 Final line search alpha, max atom move = 1 4.64168e-07 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11565 | 0.11565 | 0.11565 | 0.0 | 81.13 Neigh | 0.0032341 | 0.0032341 | 0.0032341 | 0.0 | 2.27 Comm | 0.0057459 | 0.0057459 | 0.0057459 | 0.0 | 4.03 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.05 Modify | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.17 Other | | 0.0176 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 336140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336140 -407.31951 -407.31951 -223.03972 -408.93449 -281.03145 20.846776 -407.31951 0 336200 -407.31956 -407.31956 0.3590143 2.0393984 -0.80002413 -0.16233139 -407.31956 0 336300 -407.31956 -407.31956 0.61166627 -0.24609267 2.3047097 -0.22361819 -407.31956 0 336400 -407.31956 -407.31956 -0.05510326 0.42242858 -0.14127635 -0.446462 -407.31956 0 336446 -407.31956 -407.31956 -0.058423069 -0.030207059 -0.037881446 -0.1071807 -407.31956 0 Loop time of 0.145343 on 1 procs for 306 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.319512628 -407.319556239 -407.319556239 Force two-norm initial, final = 0.425933 0.00010456 Force max component initial, final = 0.350675 9.18886e-05 Final line search alpha, max atom move = 1 9.18886e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11783 | 0.11783 | 0.11783 | 0.0 | 81.07 Neigh | 0.0028391 | 0.0028391 | 0.0028391 | 0.0 | 1.95 Comm | 0.0058784 | 0.0058784 | 0.0058784 | 0.0 | 4.04 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.18 Other | | 0.01849 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 336446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336446 -407.3032 -407.3032 -89.590821 -178.09746 -135.69471 45.019713 -407.3032 0 336500 -407.30321 -407.30321 -1.0505369 0.37452719 -0.7821171 -2.7440208 -407.30321 0 336600 -407.30321 -407.30321 -0.36956883 -1.0762854 -1.0890443 1.0566231 -407.30321 0 336700 -407.30321 -407.30321 0.026077725 0.029738046 0.064586557 -0.016091428 -407.30321 0 336800 -407.30321 -407.30321 -6.1136573e-05 -6.8955715e-05 -5.4328079e-05 -6.0125925e-05 -407.30321 0 336900 -407.30321 -407.30321 1.1959358e-06 8.1780841e-07 1.5378269e-06 1.2321722e-06 -407.30321 0 336920 -407.30321 -407.30321 -4.7698333e-08 -2.4661806e-07 1.1595056e-07 -1.2427499e-08 -407.30321 0 Loop time of 0.238325 on 1 procs for 474 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.303197274 -407.303211125 -407.303211125 Force two-norm initial, final = 0.195927 2.37906e-10 Force max component initial, final = 0.152701 2.11453e-10 Final line search alpha, max atom move = 1 2.11453e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1948 | 0.1948 | 0.1948 | 0.0 | 81.74 Neigh | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 0.64 Comm | 0.0095639 | 0.0095639 | 0.0095639 | 0.0 | 4.01 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.19 Other | | 0.03191 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 336920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336920 -407.30759 -407.30759 45.565912 49.262353 39.163218 48.272164 -407.30759 0 337000 -407.3076 -407.3076 -0.1312593 -0.055180147 -0.072717829 -0.26587993 -407.3076 0 337100 -407.3076 -407.3076 0.0020137601 0.015649031 0.0041808229 -0.013788574 -407.3076 0 337120 -407.3076 -407.3076 0.0020293294 -0.0095334369 0.016275776 -0.00065435129 -407.3076 0 Loop time of 0.102171 on 1 procs for 200 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.307593076 -407.307597849 -407.307597849 Force two-norm initial, final = 0.0682689 1.62567e-05 Force max component initial, final = 0.0422351 1.39544e-05 Final line search alpha, max atom move = 1 1.39544e-05 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082244 | 0.082244 | 0.082244 | 0.0 | 80.50 Neigh | 0.0025852 | 0.0025852 | 0.0025852 | 0.0 | 2.53 Comm | 0.0041711 | 0.0041711 | 0.0041711 | 0.0 | 4.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.03 Modify | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.18 Other | | 0.01295 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 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 : 337120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337120 -407.33191 -407.33191 180.06349 277.90902 204.86815 57.413304 -407.33191 0 337200 -407.33193 -407.33193 -3.6828902 -1.5575994 -5.9467372 -3.544334 -407.33193 0 337300 -407.33193 -407.33193 -0.55111451 -0.18824769 -0.77613806 -0.68895779 -407.33193 0 337400 -407.33193 -407.33193 -0.12979262 -0.32038087 -0.091243568 0.022246575 -407.33193 0 337460 -407.33193 -407.33193 0.0074084976 0.010794524 0.0042752832 0.0071556852 -407.33193 0 Loop time of 0.183653 on 1 procs for 340 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.33190885 -407.331931502 -407.331931502 Force two-norm initial, final = 0.300157 1.95135e-05 Force max component initial, final = 0.238273 9.2552e-06 Final line search alpha, max atom move = 1 9.2552e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14911 | 0.14911 | 0.14911 | 0.0 | 81.19 Neigh | 0.0026987 | 0.0026987 | 0.0026987 | 0.0 | 1.47 Comm | 0.0072711 | 0.0072711 | 0.0072711 | 0.0 | 3.96 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.20 Other | | 0.02416 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 337460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337460 -407.37288 -407.37288 307.3068 501.57742 332.63424 87.708741 -407.37288 0 337500 -407.37294 -407.37294 -7.8540304 -1.4298484 -1.9225676 -20.209675 -407.37294 0 337600 -407.37294 -407.37294 -0.056923826 -0.22593114 -0.0088030123 0.063962675 -407.37294 0 337700 -407.37294 -407.37294 -0.0026092842 -0.01138308 -0.0084822273 0.012037455 -407.37294 0 337800 -407.37294 -407.37294 0.026461642 0.039930864 0.012048315 0.027405747 -407.37294 0 337900 -407.37294 -407.37294 1.3826891e-05 1.5312007e-05 1.1288341e-05 1.4880324e-05 -407.37294 0 338000 -407.37294 -407.37294 1.0885529e-08 1.0952631e-08 1.0974864e-08 1.0729094e-08 -407.37294 0 338100 -407.37294 -407.37294 -4.756309e-09 -6.9603604e-09 2.7181179e-09 -1.0026684e-08 -407.37294 0 338121 -407.37294 -407.37294 1.6414555e-08 2.8723124e-08 1.2859735e-08 7.6608066e-09 -407.37294 0 Loop time of 0.32479 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.372875328 -407.372942638 -407.372942638 Force two-norm initial, final = 0.521649 2.98135e-11 Force max component initial, final = 0.430096 2.46301e-11 Final line search alpha, max atom move = 1 2.46301e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2618 | 0.2618 | 0.2618 | 0.0 | 80.61 Neigh | 0.003588 | 0.003588 | 0.003588 | 0.0 | 1.10 Comm | 0.013634 | 0.013634 | 0.013634 | 0.0 | 4.20 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.06 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.19 Other | | 0.04495 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 338121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338121 -407.42668 -407.42668 410.32915 684.55552 436.82266 109.60929 -407.42668 0 338200 -407.4268 -407.4268 0.67931482 0.88752311 1.155619 -0.00519765 -407.4268 0 338300 -407.4268 -407.4268 -0.012403611 0.022592212 -0.18713174 0.1273287 -407.4268 0 338356 -407.4268 -407.4268 0.010232002 0.0096836575 0.0085461029 0.012466246 -407.4268 0 Loop time of 0.122626 on 1 procs for 235 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 = -407.426677975 -407.426802485 -407.426802485 Force two-norm initial, final = 0.702973 2.02364e-05 Force max component initial, final = 0.587122 1.0696e-05 Final line search alpha, max atom move = 1 1.0696e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095439 | 0.095439 | 0.095439 | 0.0 | 77.83 Neigh | 0.0047948 | 0.0047948 | 0.0047948 | 0.0 | 3.91 Comm | 0.005218 | 0.005218 | 0.005218 | 0.0 | 4.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.03 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.17 Other | | 0.01693 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 338356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338356 -407.49037 -407.49037 496.7031 831.49927 528.79026 129.81979 -407.49037 0 338400 -407.49056 -407.49056 -4.4204569 -1.407114 -16.681895 4.8276388 -407.49056 0 338500 -407.49057 -407.49057 0.25767079 -0.34956001 0.5782036 0.54436879 -407.49057 0 338600 -407.49057 -407.49057 0.036168743 0.050279505 0.040233062 0.017993662 -407.49057 0 338700 -407.49057 -407.49057 0.041404753 -0.019800075 0.024843873 0.11917046 -407.49057 0 338800 -407.49057 -407.49057 8.4193575e-05 0.00011928862 7.4991512e-05 5.8300593e-05 -407.49057 0 338834 -407.49057 -407.49057 3.5585586e-06 6.78779e-06 6.5195795e-07 3.2359277e-06 -407.49057 0 Loop time of 0.219219 on 1 procs for 478 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.490372789 -407.490566822 -407.490566822 Force two-norm initial, final = 0.853015 8.78196e-09 Force max component initial, final = 0.713356 5.8234e-09 Final line search alpha, max atom move = 1 5.8234e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1759 | 0.1759 | 0.1759 | 0.0 | 80.24 Neigh | 0.0040932 | 0.0040932 | 0.0040932 | 0.0 | 1.87 Comm | 0.0092139 | 0.0092139 | 0.0092139 | 0.0 | 4.20 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.18 Other | | 0.02952 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 338834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338834 -407.56051 -407.56051 451.93049 802.16136 499.91597 53.714149 -407.56051 0 338900 -407.56069 -407.56069 2.5265231 3.5168893 1.3977992 2.6648807 -407.56069 0 339000 -407.56069 -407.56069 0.60196332 0.60924583 1.0202122 0.17643192 -407.56069 0 339100 -407.56069 -407.56069 0.11206415 0.082660553 0.20159406 0.051937849 -407.56069 0 339200 -407.56069 -407.56069 0.062835891 0.1482934 0.0036704477 0.036543829 -407.56069 0 339300 -407.56069 -407.56069 0.01022739 0.011734611 0.0077663145 0.011181243 -407.56069 0 339400 -407.56069 -407.56069 0.0016325459 0.0011874789 0.0020363814 0.0016737773 -407.56069 0 339483 -407.56069 -407.56069 -0.0002153763 -0.00038432601 -6.4070809e-05 -0.00019773208 -407.56069 0 Loop time of 0.306964 on 1 procs for 649 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.56050708 -407.560687454 -407.560687454 Force two-norm initial, final = 0.81281 4.04625e-07 Force max component initial, final = 0.688429 3.29828e-07 Final line search alpha, max atom move = 1 3.29828e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24609 | 0.24609 | 0.24609 | 0.0 | 80.17 Neigh | 0.005856 | 0.005856 | 0.005856 | 0.0 | 1.91 Comm | 0.01283 | 0.01283 | 0.01283 | 0.0 | 4.18 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.19 Other | | 0.04148 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339483 -407.6291 -407.6291 172.6821 482.43576 234.37503 -198.76449 -407.6291 0 339500 -407.62953 -407.62953 -22.056784 -67.021308 -27.476888 28.327845 -407.62953 0 339600 -407.62958 -407.62958 -6.0835088 0.48015574 -10.4321 -8.2985822 -407.62958 0 339700 -407.62959 -407.62959 -0.24004505 -0.48451719 -0.48808976 0.2524718 -407.62959 0 339800 -407.62959 -407.62959 -1.4855655 -2.2323874 0.36870574 -2.5930149 -407.62959 0 339900 -407.62959 -407.62959 0.0089454186 0.0078268055 0.012630486 0.006378964 -407.62959 0 340000 -407.62959 -407.62959 2.6242763e-06 2.2417431e-05 -5.9119035e-06 -8.6326984e-06 -407.62959 0 340100 -407.62959 -407.62959 2.275082e-07 1.5698283e-07 2.3630011e-07 2.8924165e-07 -407.62959 0 340113 -407.62959 -407.62959 -4.673606e-08 -2.0111894e-08 -1.117422e-07 -8.3540828e-09 -407.62959 0 Loop time of 0.283565 on 1 procs for 630 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.629095722 -407.629588741 -407.629588741 Force two-norm initial, final = 0.497854 1.61906e-10 Force max component initial, final = 0.414167 9.59385e-11 Final line search alpha, max atom move = 1 9.59385e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22147 | 0.22147 | 0.22147 | 0.0 | 78.10 Neigh | 0.012518 | 0.012518 | 0.012518 | 0.0 | 4.41 Comm | 0.012244 | 0.012244 | 0.012244 | 0.0 | 4.32 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.04 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.17 Other | | 0.03672 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 340113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340113 -407.68624 -407.68624 -154.17689 147.23022 -148.50979 -461.2511 -407.68624 0 340200 -407.6874 -407.6874 1.3595725 1.0086121 0.13232563 2.9377796 -407.6874 0 340300 -407.68742 -407.68742 -0.13279924 -1.4187733 -1.4387147 2.4590902 -407.68742 0 340400 -407.68742 -407.68742 -0.60884799 -0.51295204 -0.38241654 -0.9311754 -407.68742 0 340500 -407.68742 -407.68742 0.051669589 0.059562103 0.050248332 0.045198331 -407.68742 0 340600 -407.68742 -407.68742 6.30704e-05 0.0009928137 -0.00063208506 -0.00017151744 -407.68742 0 340700 -407.68742 -407.68742 1.534829e-05 2.0060985e-05 1.689558e-05 9.0883046e-06 -407.68742 0 340798 -407.68742 -407.68742 1.2999768e-06 4.3251752e-07 9.1783273e-07 2.5495803e-06 -407.68742 0 Loop time of 0.335424 on 1 procs for 685 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.686235417 -407.687416874 -407.687416874 Force two-norm initial, final = 0.45416 2.85297e-09 Force max component initial, final = 0.396025 2.18911e-09 Final line search alpha, max atom move = 1 2.18911e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25787 | 0.25787 | 0.25787 | 0.0 | 76.88 Neigh | 0.01596 | 0.01596 | 0.01596 | 0.0 | 4.76 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 4.45 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.04 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.19 Other | | 0.04588 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340798 -407.72571 -407.72571 -209.28262 237.81519 -393.18169 -472.48136 -407.72571 0 340800 -407.72584 -407.72584 -104.98661 -118.04812 -134.69663 -62.215077 -407.72584 0 340900 -407.72699 -407.72699 -26.207178 -4.9838441 -35.339306 -38.298386 -407.72699 0 341000 -407.727 -407.727 0.17290421 0.089344323 0.26124439 0.16812393 -407.727 0 341100 -407.727 -407.727 -0.11074658 -0.076148863 -0.14038372 -0.11570716 -407.727 0 341200 -407.727 -407.727 0.096921284 0.088215015 0.0953785 0.10717034 -407.727 0 341300 -407.727 -407.727 -0.0084136138 0.00063109341 -0.0069549102 -0.018917024 -407.727 0 341400 -407.727 -407.727 -0.023414538 -0.024739651 -0.017277812 -0.028226151 -407.727 0 341473 -407.727 -407.727 0.021114841 0.01153349 0.029399203 0.022411831 -407.727 0 Loop time of 0.340632 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.725712199 -407.726999923 -407.726999923 Force two-norm initial, final = 0.580659 3.41242e-05 Force max component initial, final = 0.405612 2.52424e-05 Final line search alpha, max atom move = 1 2.52424e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2606 | 0.2606 | 0.2606 | 0.0 | 76.50 Neigh | 0.017379 | 0.017379 | 0.017379 | 0.0 | 5.10 Comm | 0.015161 | 0.015161 | 0.015161 | 0.0 | 4.45 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.20 Other | | 0.04669 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341473 -407.74318 -407.74318 -2.7966808 669.64565 -430.94279 -247.0929 -407.74318 0 341500 -407.74383 -407.74383 2.9004414 7.6850969 5.3723935 -4.3561661 -407.74383 0 341600 -407.74387 -407.74387 3.3700775 0.58699969 3.2638704 6.2593625 -407.74387 0 341700 -407.74387 -407.74387 0.20173426 0.032110954 1.8732752 -1.3001834 -407.74387 0 341800 -407.74387 -407.74387 0.15217567 0.22089259 0.078112158 0.15752225 -407.74387 0 341876 -407.74387 -407.74387 0.00042742527 0.0013631183 -0.0003588327 0.00027799019 -407.74387 0 Loop time of 0.198018 on 1 procs for 403 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 = -407.743180719 -407.743869624 -407.743869624 Force two-norm initial, final = 0.719832 2.11224e-06 Force max component initial, final = 0.574761 1.16929e-06 Final line search alpha, max atom move = 1 1.16929e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15158 | 0.15158 | 0.15158 | 0.0 | 76.55 Neigh | 0.011339 | 0.011339 | 0.011339 | 0.0 | 5.73 Comm | 0.0087409 | 0.0087409 | 0.0087409 | 0.0 | 4.41 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.04 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.20 Other | | 0.0259 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341876 -407.73619 -407.73619 218.8366 1002.4289 -367.02695 21.107867 -407.73619 0 341900 -407.73668 -407.73668 -3.6688313 -2.8849147 -3.1623109 -4.9592685 -407.73668 0 342000 -407.7367 -407.7367 -0.60704147 2.1529143 -5.3737822 1.3997436 -407.7367 0 342100 -407.7367 -407.7367 -3.8624575 -0.69767921 -3.1253078 -7.7643854 -407.7367 0 342200 -407.7367 -407.7367 -0.11727302 0.06777572 0.10603208 -0.52562684 -407.7367 0 342300 -407.7367 -407.7367 0.0050755168 -0.12354525 0.10136862 0.037403177 -407.7367 0 342400 -407.7367 -407.7367 0.0001470035 -0.0086200253 0.00080973604 0.0082512998 -407.7367 0 342500 -407.7367 -407.7367 1.5805959e-05 -0.00080260446 -0.00037194544 0.0012219678 -407.7367 0 342600 -407.7367 -407.7367 0.00026374247 0.00024803425 0.00023107368 0.00031211949 -407.7367 0 342700 -407.7367 -407.7367 -5.1645106e-08 -2.8402073e-07 3.752392e-08 9.1561496e-08 -407.7367 0 342745 -407.7367 -407.7367 7.278015e-09 5.6305377e-09 5.0037045e-09 1.1199803e-08 -407.7367 0 Loop time of 0.440151 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.736190377 -407.736701649 -407.736701649 Force two-norm initial, final = 0.91749 1.18023e-11 Force max component initial, final = 0.860352 9.61452e-12 Final line search alpha, max atom move = 1 9.61452e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35172 | 0.35172 | 0.35172 | 0.0 | 79.91 Neigh | 0.01092 | 0.01092 | 0.01092 | 0.0 | 2.48 Comm | 0.018222 | 0.018222 | 0.018222 | 0.0 | 4.14 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.04 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.19 Other | | 0.05828 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342745 -407.71409 -407.71409 239.19811 884.31611 -324.45403 157.73225 -407.71409 0 342800 -407.71464 -407.71464 -2.5722409 10.598721 -20.034169 1.7187258 -407.71464 0 342900 -407.71464 -407.71464 0.49143204 0.56800154 0.85068437 0.055610226 -407.71464 0 343000 -407.71464 -407.71464 0.043973478 0.01079832 0.03528236 0.085839753 -407.71464 0 343100 -407.71464 -407.71464 0.0084484863 0.0053240984 0.0005401282 0.019481232 -407.71464 0 343187 -407.71464 -407.71464 6.058805e-06 1.0873553e-05 8.4384877e-06 -1.1356256e-06 -407.71464 0 Loop time of 0.216858 on 1 procs for 442 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.714087393 -407.714644569 -407.714644569 Force two-norm initial, final = 0.82206 1.72418e-07 Force max component initial, final = 0.759091 4.13732e-08 Final line search alpha, max atom move = 1 4.13732e-08 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17103 | 0.17103 | 0.17103 | 0.0 | 78.87 Neigh | 0.009238 | 0.009238 | 0.009238 | 0.0 | 4.26 Comm | 0.0091136 | 0.0091136 | 0.0091136 | 0.0 | 4.20 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.03 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.17 Other | | 0.02705 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9386 Ave neighs/atom = 80.9138 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343187 -407.69413 -407.69413 26.303088 329.67295 -339.25964 88.495956 -407.69413 0 343200 -407.69437 -407.69437 69.74412 93.488872 44.986574 70.756914 -407.69437 0 343300 -407.6944 -407.6944 0.059449109 -1.1824369 -0.233588 1.5943722 -407.6944 0 343400 -407.6944 -407.6944 -0.15277104 -0.35961612 -0.65538052 0.55668352 -407.6944 0 343500 -407.69441 -407.69441 -0.041222207 -0.1082423 0.025668931 -0.041093249 -407.69441 0 343600 -407.69441 -407.69441 -5.2791339e-05 -9.2142655e-05 1.3486355e-05 -7.9717717e-05 -407.69441 0 343700 -407.69441 -407.69441 -7.5457716e-08 9.5747393e-07 -1.1825044e-06 -1.3426727e-09 -407.69441 0 343800 -407.69441 -407.69441 4.5224895e-09 -6.6023451e-09 -4.8642921e-09 2.5034106e-08 -407.69441 0 343855 -407.69441 -407.69441 1.165407e-09 1.1736044e-09 5.0672039e-09 -2.7445873e-09 -407.69441 0 Loop time of 0.328571 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.694134676 -407.694405066 -407.694405066 Force two-norm initial, final = 0.416134 5.98951e-12 Force max component initial, final = 0.291277 4.35194e-12 Final line search alpha, max atom move = 1 4.35194e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26297 | 0.26297 | 0.26297 | 0.0 | 80.04 Neigh | 0.0090859 | 0.0090859 | 0.0090859 | 0.0 | 2.77 Comm | 0.013703 | 0.013703 | 0.013703 | 0.0 | 4.17 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.05 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.19 Other | | 0.04203 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343855 -407.67643 -407.67643 -284.17743 -399.91276 -373.18462 -79.434902 -407.67643 0 343900 -407.67653 -407.67653 2.5734224 -0.79752686 3.730803 4.7869909 -407.67653 0 344000 -407.67653 -407.67653 -2.0572994 -3.5442579 2.4075605 -5.0352008 -407.67653 0 344100 -407.67653 -407.67653 0.0097515964 -0.023872825 0.023266541 0.029861074 -407.67653 0 344200 -407.67653 -407.67653 0.0036196297 0.0057259069 0.0016803352 0.0034526471 -407.67653 0 344300 -407.67653 -407.67653 6.8569801e-06 7.9637093e-06 5.687956e-06 6.9192749e-06 -407.67653 0 344327 -407.67653 -407.67653 -1.4564429e-07 -2.4547652e-07 2.0356995e-07 -3.9502629e-07 -407.67653 0 Loop time of 0.230903 on 1 procs for 472 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.676430396 -407.676534718 -407.676534718 Force two-norm initial, final = 0.47544 1.30429e-09 Force max component initial, final = 0.343368 3.39086e-10 Final line search alpha, max atom move = 1 3.39086e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18558 | 0.18558 | 0.18558 | 0.0 | 80.37 Neigh | 0.005758 | 0.005758 | 0.005758 | 0.0 | 2.49 Comm | 0.0095034 | 0.0095034 | 0.0095034 | 0.0 | 4.12 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.19 Other | | 0.02953 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 344327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344327 -407.64054 -407.64054 -429.38088 -865.14438 -342.2161 -80.78215 -407.64054 0 344400 -407.64073 -407.64073 1.6301197 3.2919921 2.2337699 -0.63540294 -407.64073 0 344500 -407.64074 -407.64074 1.0345737 0.64806694 1.5081609 0.94749332 -407.64074 0 344600 -407.64074 -407.64074 0.106554 0.069690642 0.34077171 -0.090800346 -407.64074 0 344700 -407.64074 -407.64074 -0.040694578 0.11975491 -0.17134535 -0.070493292 -407.64074 0 344800 -407.64074 -407.64074 -0.0025037404 -0.00038220921 -0.00031525118 -0.0068137609 -407.64074 0 344900 -407.64074 -407.64074 0.00083736867 -0.0052086214 0.0042818756 0.0034388518 -407.64074 0 344974 -407.64074 -407.64074 -5.7359357e-05 -0.00027274517 -0.00031645343 0.00041712053 -407.64074 0 Loop time of 0.315388 on 1 procs for 647 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.640535842 -407.640735608 -407.640735608 Force two-norm initial, final = 0.802124 5.11357e-07 Force max component initial, final = 0.742676 3.57927e-07 Final line search alpha, max atom move = 1 3.57927e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25581 | 0.25581 | 0.25581 | 0.0 | 81.11 Neigh | 0.0043015 | 0.0043015 | 0.0043015 | 0.0 | 1.36 Comm | 0.012741 | 0.012741 | 0.012741 | 0.0 | 4.04 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.18 Other | | 0.04187 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 344974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344974 -407.57231 -407.57231 -396.52671 -966.51226 -302.86484 79.796978 -407.57231 0 345000 -407.57266 -407.57266 -0.25689008 27.162463 -15.696691 -12.236443 -407.57266 0 345100 -407.57267 -407.57267 1.0568919 1.879825 1.0541437 0.23670711 -407.57267 0 345200 -407.57267 -407.57267 0.10589653 -0.2257981 0.33919546 0.20429223 -407.57267 0 345300 -407.57267 -407.57267 0.040161544 0.059374535 0.051328358 0.0097817404 -407.57267 0 345400 -407.57267 -407.57267 0.0075683191 -0.10645754 0.10333852 0.025823981 -407.57267 0 345500 -407.57267 -407.57267 0.0005944948 0.00022909506 0.0010174242 0.0005369651 -407.57267 0 345516 -407.57267 -407.57267 0.010868071 0.004297515 0.016737248 0.01156945 -407.57267 0 Loop time of 0.324161 on 1 procs for 542 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.572310821 -407.572668915 -407.572668915 Force two-norm initial, final = 0.87351 1.79374e-05 Force max component initial, final = 0.82945 1.43592e-05 Final line search alpha, max atom move = 1 1.43592e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26523 | 0.26523 | 0.26523 | 0.0 | 81.82 Neigh | 0.0079291 | 0.0079291 | 0.0079291 | 0.0 | 2.45 Comm | 0.012002 | 0.012002 | 0.012002 | 0.0 | 3.70 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.17 Other | | 0.03832 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 345516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345516 -407.47906 -407.47906 -391.53599 -1004.3825 -351.98993 181.76452 -407.47906 0 345600 -407.47952 -407.47952 1.924611 6.5081207 4.5177102 -5.251998 -407.47952 0 345700 -407.47952 -407.47952 -0.049318151 -0.066104343 -0.14178686 0.059936748 -407.47952 0 345800 -407.47952 -407.47952 -0.0049855164 -0.026521528 0.021935907 -0.010370928 -407.47952 0 345871 -407.47952 -407.47952 0.015453991 0.015247324 0.015356024 0.015758625 -407.47952 0 Loop time of 0.184556 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.479056821 -407.479518205 -407.479518205 Force two-norm initial, final = 0.928606 2.37169e-05 Force max component initial, final = 0.86172 1.35136e-05 Final line search alpha, max atom move = 1 1.35136e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14532 | 0.14532 | 0.14532 | 0.0 | 78.74 Neigh | 0.0074079 | 0.0074079 | 0.0074079 | 0.0 | 4.01 Comm | 0.0076871 | 0.0076871 | 0.0076871 | 0.0 | 4.17 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.17 Other | | 0.02377 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345871 -407.37877 -407.37877 -433.26394 -1068.5211 -429.42758 198.15688 -407.37877 0 345900 -407.37923 -407.37923 -8.3282902 3.1980014 -10.950116 -17.232756 -407.37923 0 346000 -407.37925 -407.37925 -0.68054999 -0.47109974 -0.97694703 -0.59360321 -407.37925 0 346100 -407.37925 -407.37925 -0.37144009 -0.29893982 -0.33278689 -0.48259355 -407.37925 0 346112 -407.37925 -407.37925 0.15455688 0.22136896 0.17435607 0.067945593 -407.37925 0 Loop time of 0.13725 on 1 procs for 241 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.378765618 -407.379246092 -407.379246092 Force two-norm initial, final = 1.00419 0.000290534 Force max component initial, final = 0.916512 0.000189924 Final line search alpha, max atom move = 1 0.000189924 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10299 | 0.10299 | 0.10299 | 0.0 | 75.04 Neigh | 0.011065 | 0.011065 | 0.011065 | 0.0 | 8.06 Comm | 0.0059743 | 0.0059743 | 0.0059743 | 0.0 | 4.35 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.04 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.16 Other | | 0.01695 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 346112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346112 -407.28349 -407.28349 -352.69643 -932.90463 -401.50353 276.31886 -407.28349 0 346200 -407.28408 -407.28408 -17.860188 -41.723627 3.9030317 -15.75997 -407.28408 0 346300 -407.28408 -407.28408 0.55982221 0.46369663 1.0401196 0.17565039 -407.28408 0 346400 -407.28408 -407.28408 0.58202455 1.1171299 0.59537596 0.03356782 -407.28408 0 346500 -407.28408 -407.28408 -0.29429436 -0.77197943 -0.61440939 0.50350573 -407.28408 0 346600 -407.28408 -407.28408 0.32703873 0.54575027 -0.025467251 0.46083316 -407.28408 0 346700 -407.28408 -407.28408 0.015486823 0.027882185 -0.15202306 0.17060135 -407.28408 0 346800 -407.28408 -407.28408 0.12446209 0.076724955 0.14787551 0.1487858 -407.28408 0 346900 -407.28408 -407.28408 0.00052186654 0.0018931633 0.0004866892 -0.00081425286 -407.28408 0 346907 -407.28408 -407.28408 -0.0084439373 -0.014384907 -0.0063551997 -0.0045917052 -407.28408 0 Loop time of 0.402874 on 1 procs for 795 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.283489531 -407.28408225 -407.28408225 Force two-norm initial, final = 0.906194 1.55167e-05 Force max component initial, final = 0.799964 1.2338e-05 Final line search alpha, max atom move = 1 1.2338e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32524 | 0.32524 | 0.32524 | 0.0 | 80.73 Neigh | 0.009321 | 0.009321 | 0.009321 | 0.0 | 2.31 Comm | 0.016287 | 0.016287 | 0.016287 | 0.0 | 4.04 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.05 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.19 Other | | 0.0511 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346907 -407.19741 -407.19741 -224.0245 -741.77006 -300.01109 369.70765 -407.19741 0 347000 -407.19814 -407.19814 -1.5373282 -4.0240376 -0.15845022 -0.4294967 -407.19814 0 347100 -407.19815 -407.19815 -0.10812147 -0.95772405 0.11746885 0.51589078 -407.19815 0 347200 -407.19815 -407.19815 0.083102624 0.51596166 -0.33940945 0.072755654 -407.19815 0 347300 -407.19815 -407.19815 0.21644343 0.68092223 -0.1379234 0.10633146 -407.19815 0 347400 -407.19815 -407.19815 0.026443692 -0.01561343 0.061888221 0.033056284 -407.19815 0 347500 -407.19815 -407.19815 0.00098949705 0.0015855687 0.00089647946 0.00048644303 -407.19815 0 347600 -407.19815 -407.19815 0.00074808227 0.0011503388 -0.00078448185 0.0018783898 -407.19815 0 347700 -407.19815 -407.19815 4.7203843e-07 1.1962736e-06 1.1171422e-06 -8.9730045e-07 -407.19815 0 347775 -407.19815 -407.19815 1.581406e-08 -2.6214511e-07 -1.0830156e-07 4.1788884e-07 -407.19815 0 Loop time of 0.456198 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.197409053 -407.198146751 -407.198146751 Force two-norm initial, final = 0.762232 4.3428e-10 Force max component initial, final = 0.63593 3.58127e-10 Final line search alpha, max atom move = 1 3.58127e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3628 | 0.3628 | 0.3628 | 0.0 | 79.53 Neigh | 0.015082 | 0.015082 | 0.015082 | 0.0 | 3.31 Comm | 0.018896 | 0.018896 | 0.018896 | 0.0 | 4.14 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.19 Other | | 0.0584 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347775 -407.12326 -407.12326 -132.40707 -584.60871 -199.13356 386.52107 -407.12326 0 347800 -407.12393 -407.12393 16.439021 14.050663 18.109123 17.157277 -407.12393 0 347900 -407.124 -407.124 3.6327365 3.2213193 3.7789424 3.8979479 -407.124 0 348000 -407.124 -407.124 -0.063562217 0.072028854 -0.064539181 -0.19817632 -407.124 0 348100 -407.124 -407.124 -0.27973355 -0.38242897 -0.24227688 -0.2144948 -407.124 0 348200 -407.124 -407.124 -0.06119168 -0.084791015 -0.029244051 -0.069539976 -407.124 0 348234 -407.124 -407.124 -0.0040357609 -0.0042862689 -0.0037033359 -0.004117678 -407.124 0 Loop time of 0.26899 on 1 procs for 459 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.123262584 -407.123998921 -407.123998921 Force two-norm initial, final = 0.633109 8.1589e-06 Force max component initial, final = 0.501137 3.67516e-06 Final line search alpha, max atom move = 1 3.67516e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20662 | 0.20662 | 0.20662 | 0.0 | 76.81 Neigh | 0.016566 | 0.016566 | 0.016566 | 0.0 | 6.16 Comm | 0.011208 | 0.011208 | 0.011208 | 0.0 | 4.17 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.05 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.18 Other | | 0.03398 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348234 -407.06422 -407.06422 -55.453137 -417.31187 -119.45872 370.41118 -407.06422 0 348300 -407.06485 -407.06485 0.6723859 7.0086375 31.330178 -36.321658 -407.06485 0 348400 -407.06487 -407.06487 0.72600993 0.78882463 0.56958935 0.81961582 -407.06487 0 348500 -407.06487 -407.06487 0.30163621 -0.14645532 -0.012144459 1.0635084 -407.06487 0 348600 -407.06487 -407.06487 -0.0037357837 0.0078037611 0.00098681489 -0.019997927 -407.06487 0 348700 -407.06487 -407.06487 -0.03281795 -0.034146082 -0.037108099 -0.027199668 -407.06487 0 348800 -407.06487 -407.06487 0.0046814353 0.022482066 0.014423083 -0.022860843 -407.06487 0 348900 -407.06487 -407.06487 -0.0086182026 -0.027974679 0.0012823942 0.0008376768 -407.06487 0 349000 -407.06487 -407.06487 0.00091642512 0.0037895895 0.0030958597 -0.0041361738 -407.06487 0 349100 -407.06487 -407.06487 1.8136014e-07 -5.0239107e-07 8.501664e-07 1.9630509e-07 -407.06487 0 349200 -407.06487 -407.06487 -1.1931503e-08 -1.0079352e-08 -6.0491652e-09 -1.9665994e-08 -407.06487 0 349300 -407.06487 -407.06487 -1.4248078e-09 -7.2320647e-09 1.8616776e-09 1.0959637e-09 -407.06487 0 349316 -407.06487 -407.06487 4.5662963e-09 3.2958121e-09 6.0420092e-09 4.3610676e-09 -407.06487 0 Loop time of 0.565922 on 1 procs for 1082 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.064223045 -407.064869144 -407.064869144 Force two-norm initial, final = 0.499116 7.60455e-12 Force max component initial, final = 0.357711 5.17905e-12 Final line search alpha, max atom move = 1 5.17905e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45614 | 0.45614 | 0.45614 | 0.0 | 80.60 Neigh | 0.012818 | 0.012818 | 0.012818 | 0.0 | 2.26 Comm | 0.022676 | 0.022676 | 0.022676 | 0.0 | 4.01 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.04 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.18 Other | | 0.07307 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349316 -407.023 -407.023 -3.5339802 -253.05873 -71.179244 313.63604 -407.023 0 349400 -407.02345 -407.02345 3.7055906 4.1274508 3.2481047 3.7412162 -407.02345 0 349500 -407.02345 -407.02345 -0.42955602 -0.27675863 -0.26357766 -0.74833177 -407.02345 0 349600 -407.02345 -407.02345 0.068706104 0.16395675 0.26348747 -0.22132591 -407.02345 0 349700 -407.02345 -407.02345 -0.028963339 -0.038210798 -0.026106121 -0.022573099 -407.02345 0 349754 -407.02345 -407.02345 -0.015357442 0.0030544553 -0.020906403 -0.028220377 -407.02345 0 Loop time of 0.230283 on 1 procs for 438 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.022998048 -407.023454565 -407.023454565 Force two-norm initial, final = 0.360854 3.59384e-05 Force max component initial, final = 0.268845 2.41874e-05 Final line search alpha, max atom move = 1 2.41874e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17889 | 0.17889 | 0.17889 | 0.0 | 77.68 Neigh | 0.012571 | 0.012571 | 0.012571 | 0.0 | 5.46 Comm | 0.0095596 | 0.0095596 | 0.0095596 | 0.0 | 4.15 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.17 Other | | 0.0288 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 349754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349754 -407.00043 -407.00043 7.0174271 -128.06073 -43.610625 192.72364 -407.00043 0 349800 -407.00063 -407.00063 -4.8359554 -11.57597 -2.2326251 -0.69927099 -407.00063 0 349900 -407.00063 -407.00063 0.78872332 -7.8835305 -4.8946791 15.14438 -407.00063 0 350000 -407.00063 -407.00063 -0.008151305 -0.11226629 -0.109148 0.19696037 -407.00063 0 350100 -407.00063 -407.00063 -0.0005480682 -0.017414191 -0.002869209 0.018639196 -407.00063 0 350200 -407.00063 -407.00063 1.3082505e-05 0.00026090811 -0.0012878375 0.0010661769 -407.00063 0 350229 -407.00063 -407.00063 2.0207947e-05 -6.0209752e-05 -3.5888176e-06 0.00012442241 -407.00063 0 Loop time of 0.23969 on 1 procs for 475 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.000430097 -407.000633809 -407.000633809 Force two-norm initial, final = 0.209718 2.15229e-07 Force max component initial, final = 0.165207 1.06651e-07 Final line search alpha, max atom move = 1 1.06651e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19075 | 0.19075 | 0.19075 | 0.0 | 79.58 Neigh | 0.0075707 | 0.0075707 | 0.0075707 | 0.0 | 3.16 Comm | 0.0099699 | 0.0099699 | 0.0099699 | 0.0 | 4.16 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.04 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.20 Other | | 0.03084 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 350229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350229 -406.99565 -406.99565 1.6614956 -27.76598 -10.085155 42.835621 -406.99565 0 350300 -406.99568 -406.99568 0.7377825 -3.0371533 4.0426862 1.2078146 -406.99568 0 350400 -406.99568 -406.99568 0.73941228 0.59244236 2.4292331 -0.80343866 -406.99568 0 350500 -406.99568 -406.99568 -0.014421366 -0.18479722 0.0076507591 0.13388237 -406.99568 0 350600 -406.99568 -406.99568 0.0022646806 0.0074295094 0.0082349555 -0.008870423 -406.99568 0 350700 -406.99568 -406.99568 0.010468385 0.012713452 0.0089873504 0.0097043542 -406.99568 0 350800 -406.99568 -406.99568 2.2881339e-06 -1.6805436e-07 -2.2013674e-05 2.904613e-05 -406.99568 0 350824 -406.99568 -406.99568 3.6199852e-05 2.2152376e-05 4.9429726e-05 3.7017455e-05 -406.99568 0 Loop time of 0.297569 on 1 procs for 595 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.995649605 -406.995683272 -406.995683272 Force two-norm initial, final = 0.0503328 6.19133e-08 Force max component initial, final = 0.0367206 4.23737e-08 Final line search alpha, max atom move = 1 4.23737e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2432 | 0.2432 | 0.2432 | 0.0 | 81.73 Neigh | 0.0020301 | 0.0020301 | 0.0020301 | 0.0 | 0.68 Comm | 0.012223 | 0.012223 | 0.012223 | 0.0 | 4.11 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.06 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.19 Other | | 0.03936 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 350824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350824 -407.0081 -407.0081 -1.4880357 71.812216 26.948427 -103.22475 -407.0081 0 350900 -407.00818 -407.00818 0.60599974 0.86550643 0.073312934 0.87917987 -407.00818 0 351000 -407.00818 -407.00818 0.38882873 -0.62713283 2.3993891 -0.6057701 -407.00818 0 351100 -407.00818 -407.00818 0.41115439 0.085686431 0.54192737 0.60584936 -407.00818 0 351200 -407.00818 -407.00818 0.10766167 0.013046016 0.24685781 0.063081198 -407.00818 0 351300 -407.00818 -407.00818 -0.01093346 -0.034110506 0.045345405 -0.044035279 -407.00818 0 351400 -407.00818 -407.00818 -0.044710425 -0.040431836 -0.0567722 -0.036927239 -407.00818 0 351500 -407.00818 -407.00818 -0.0055121025 -0.010058989 -0.0027729912 -0.0037043275 -407.00818 0 351600 -407.00818 -407.00818 -0.0054641881 -0.0081382955 -0.0027641586 -0.0054901102 -407.00818 0 351700 -407.00818 -407.00818 -7.9064303e-06 5.2503597e-05 -3.5529673e-05 -4.0693215e-05 -407.00818 0 351726 -407.00818 -407.00818 -8.2494986e-07 -2.2952008e-06 -2.3032835e-06 2.1236347e-06 -407.00818 0 Loop time of 0.466699 on 1 procs for 902 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.008102082 -407.008183157 -407.008183157 Force two-norm initial, final = 0.115767 9.3411e-09 Force max component initial, final = 0.0884894 1.97446e-09 Final line search alpha, max atom move = 1 1.97446e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37939 | 0.37939 | 0.37939 | 0.0 | 81.29 Neigh | 0.0064039 | 0.0064039 | 0.0064039 | 0.0 | 1.37 Comm | 0.018698 | 0.018698 | 0.018698 | 0.0 | 4.01 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.19 Other | | 0.06117 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 351726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351726 -407.03868 -407.03868 -3.5922852 175.91413 57.729472 -244.42046 -407.03868 0 351800 -407.03897 -407.03897 2.8455018 4.0855624 -3.6184959 8.0694388 -407.03897 0 351900 -407.03898 -407.03898 0.86338461 0.32570358 1.180862 1.0835882 -407.03898 0 352000 -407.03898 -407.03898 -0.6490641 -0.5023295 -1.7602567 0.31539385 -407.03898 0 352100 -407.03898 -407.03898 0.096533005 0.20168048 -0.063255672 0.15117421 -407.03898 0 352200 -407.03898 -407.03898 0.00013836953 0.00063421411 -0.001016632 0.0007975265 -407.03898 0 352300 -407.03898 -407.03898 1.2234134e-05 1.0374077e-05 9.608775e-06 1.671955e-05 -407.03898 0 352400 -407.03898 -407.03898 1.2627998e-07 -7.7837653e-07 4.8437885e-07 6.7283762e-07 -407.03898 0 352462 -407.03898 -407.03898 1.0442982e-07 7.055052e-08 2.1117298e-07 3.1565949e-08 -407.03898 0 Loop time of 0.350558 on 1 procs for 736 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.038676198 -407.038980644 -407.038980644 Force two-norm initial, final = 0.271524 1.96105e-10 Force max component initial, final = 0.209526 1.81019e-10 Final line search alpha, max atom move = 1 1.81019e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28063 | 0.28063 | 0.28063 | 0.0 | 80.05 Neigh | 0.011057 | 0.011057 | 0.011057 | 0.0 | 3.15 Comm | 0.01428 | 0.01428 | 0.01428 | 0.0 | 4.07 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.04 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.18 Other | | 0.04383 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352462 -407.0877 -407.0877 23.046984 313.38108 89.9569 -334.19703 -407.0877 0 352500 -407.08821 -407.08821 41.366708 -0.10445751 33.887413 90.31717 -407.08821 0 352600 -407.08824 -407.08824 -1.9387167 -2.7918967 -3.2106243 0.18637096 -407.08824 0 352700 -407.08824 -407.08824 0.1167113 0.27486038 -0.45267385 0.52794736 -407.08824 0 352800 -407.08824 -407.08824 -0.062631564 0.1216242 -0.30253591 -0.0069829812 -407.08824 0 352900 -407.08824 -407.08824 0.013481045 0.0144364 0.015659172 0.010347562 -407.08824 0 352975 -407.08824 -407.08824 0.0094149164 0.0079922695 0.0072518831 0.013000597 -407.08824 0 Loop time of 0.309555 on 1 procs for 513 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.08770406 -407.088238968 -407.088238968 Force two-norm initial, final = 0.410255 1.52374e-05 Force max component initial, final = 0.286476 1.11457e-05 Final line search alpha, max atom move = 1 1.11457e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24115 | 0.24115 | 0.24115 | 0.0 | 77.90 Neigh | 0.014294 | 0.014294 | 0.014294 | 0.0 | 4.62 Comm | 0.012784 | 0.012784 | 0.012784 | 0.0 | 4.13 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.04 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.18 Other | | 0.04066 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352975 -407.1535 -407.1535 91.479873 482.35377 151.11236 -359.0265 -407.1535 0 353000 -407.15409 -407.15409 20.401637 23.064888 9.9096779 28.230346 -407.15409 0 353100 -407.15414 -407.15414 -0.52156197 1.0296404 0.20434715 -2.7986734 -407.15414 0 353200 -407.15414 -407.15414 -0.81408263 -0.554963 -0.90535215 -0.98193275 -407.15414 0 353300 -407.15414 -407.15414 0.0081789318 0.33735009 -0.23676578 -0.076047507 -407.15414 0 353400 -407.15414 -407.15414 0.050382873 0.077588116 -0.006563989 0.080124491 -407.15414 0 353500 -407.15414 -407.15414 -0.021722617 -0.021606842 -0.039322256 -0.0042387518 -407.15414 0 353600 -407.15414 -407.15414 -0.00030837278 0.00067083685 -0.00077730027 -0.00081865491 -407.15414 0 353700 -407.15414 -407.15414 -2.4261804e-06 -7.0978624e-06 -4.9189497e-06 4.738271e-06 -407.15414 0 353800 -407.15414 -407.15414 1.3974305e-07 1.8793231e-08 2.0224588e-07 1.9819004e-07 -407.15414 0 353894 -407.15414 -407.15414 -3.1136525e-09 -4.2088889e-09 -2.151481e-09 -2.9805876e-09 -407.15414 0 Loop time of 0.52814 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.153497432 -407.154142869 -407.154142869 Force two-norm initial, final = 0.540371 5.98694e-12 Force max component initial, final = 0.413465 3.60699e-12 Final line search alpha, max atom move = 1 3.60699e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41651 | 0.41651 | 0.41651 | 0.0 | 78.86 Neigh | 0.019565 | 0.019565 | 0.019565 | 0.0 | 3.70 Comm | 0.021864 | 0.021864 | 0.021864 | 0.0 | 4.14 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.19 Other | | 0.069 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353894 -407.23294 -407.23294 178.78281 643.65241 241.81506 -349.11903 -407.23294 0 353900 -407.23333 -407.23333 306.83904 181.30864 567.98439 171.22409 -407.23333 0 354000 -407.2336 -407.2336 -10.650963 -15.418431 -2.5488634 -13.985594 -407.2336 0 354100 -407.23361 -407.23361 -0.20771961 -0.27901575 -0.067976867 -0.2761662 -407.23361 0 354200 -407.23361 -407.23361 -0.025485436 -0.010000824 0.12785759 -0.19431307 -407.23361 0 354300 -407.23361 -407.23361 -0.070321578 -0.067930434 -0.090726779 -0.05230752 -407.23361 0 354400 -407.23361 -407.23361 -0.00019392609 -5.8879264e-06 -0.00066234657 8.645623e-05 -407.23361 0 354500 -407.23361 -407.23361 -0.00011997846 -0.00046634083 0.00017810402 -7.1698569e-05 -407.23361 0 354558 -407.23361 -407.23361 -2.4274356e-05 -2.2856415e-05 -1.4188299e-05 -3.5778353e-05 -407.23361 0 Loop time of 0.365629 on 1 procs for 664 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.232943289 -407.233607564 -407.233607564 Force two-norm initial, final = 0.6681 5.41723e-08 Force max component initial, final = 0.551738 3.06788e-08 Final line search alpha, max atom move = 1 3.06788e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28687 | 0.28687 | 0.28687 | 0.0 | 78.46 Neigh | 0.01665 | 0.01665 | 0.01665 | 0.0 | 4.55 Comm | 0.015106 | 0.015106 | 0.015106 | 0.0 | 4.13 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.04 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.19 Other | | 0.04618 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354558 -407.3229 -407.3229 284.34684 812.48075 344.56175 -304.00199 -407.3229 0 354600 -407.32348 -407.32348 -8.1019101 -7.7081208 7.1112874 -23.708897 -407.32348 0 354700 -407.3235 -407.3235 3.3117189 6.895439 5.0146199 -1.9749022 -407.3235 0 354800 -407.3235 -407.3235 0.23662342 0.044413929 0.18855521 0.47690112 -407.3235 0 354900 -407.3235 -407.3235 0.23469136 0.41864785 0.41904619 -0.13361997 -407.3235 0 355000 -407.3235 -407.3235 1.1818297e-05 -0.0058958364 0.0023030609 0.0036282304 -407.3235 0 355100 -407.3235 -407.3235 -0.0009047212 -0.0013255316 -0.00093624258 -0.00045238936 -407.3235 0 355200 -407.3235 -407.3235 -1.7512683e-07 5.3924032e-07 2.5842589e-06 -3.6488797e-06 -407.3235 0 355264 -407.3235 -407.3235 9.1886677e-08 5.4507144e-08 1.2100188e-07 1.0015101e-07 -407.3235 0 Loop time of 0.388494 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.322904537 -407.323502239 -407.323502239 Force two-norm initial, final = 0.804807 1.70108e-10 Force max component initial, final = 0.696518 1.03747e-10 Final line search alpha, max atom move = 1 1.03747e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30465 | 0.30465 | 0.30465 | 0.0 | 78.42 Neigh | 0.016014 | 0.016014 | 0.016014 | 0.0 | 4.12 Comm | 0.016098 | 0.016098 | 0.016098 | 0.0 | 4.14 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.19 Other | | 0.05086 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355264 -407.42115 -407.42115 397.15924 998.2266 424.22279 -230.97166 -407.42115 0 355300 -407.42162 -407.42162 4.1461131 5.0425073 4.9883461 2.4074859 -407.42162 0 355400 -407.42164 -407.42164 -1.5851801 -1.1497603 -1.7524553 -1.8533248 -407.42164 0 355500 -407.42164 -407.42164 0.13352941 0.1026744 0.18279154 0.11512229 -407.42164 0 355600 -407.42164 -407.42164 -0.0044821486 -0.016166702 -0.0090357359 0.011755992 -407.42164 0 355644 -407.42164 -407.42164 -0.00075215832 -0.0029528028 0.0014325264 -0.00073619855 -407.42164 0 Loop time of 0.219068 on 1 procs for 380 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.421145367 -407.421637688 -407.421637688 Force two-norm initial, final = 0.953138 1.01534e-05 Force max component initial, final = 0.855897 2.5312e-06 Final line search alpha, max atom move = 1 2.5312e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1676 | 0.1676 | 0.1676 | 0.0 | 76.50 Neigh | 0.013343 | 0.013343 | 0.013343 | 0.0 | 6.09 Comm | 0.0093722 | 0.0093722 | 0.0093722 | 0.0 | 4.28 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.18 Other | | 0.02827 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 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 : 355644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355644 -407.52048 -407.52048 407.64866 1043.0303 401.31719 -221.40152 -407.52048 0 355700 -407.52096 -407.52096 6.5498596 16.637431 -4.2877566 7.299904 -407.52096 0 355800 -407.52096 -407.52096 -0.37128691 -0.27972652 -0.43551214 -0.39862209 -407.52096 0 355900 -407.52096 -407.52096 -0.012014076 -0.019311878 0.042359701 -0.05909005 -407.52096 0 356000 -407.52096 -407.52096 0.068222048 0.11055223 0.10712306 -0.013009143 -407.52096 0 356100 -407.52096 -407.52096 0.003461731 0.0027234404 0.0052675499 0.0023942025 -407.52096 0 356200 -407.52096 -407.52096 1.7748908e-06 2.8066169e-06 5.7049017e-06 -3.1868462e-06 -407.52096 0 356300 -407.52096 -407.52096 2.4745431e-07 1.8855425e-07 6.2167153e-07 -6.786286e-08 -407.52096 0 356354 -407.52096 -407.52096 -1.2312483e-09 5.2262675e-10 -5.5935948e-09 1.3772231e-09 -407.52096 0 Loop time of 0.370746 on 1 procs for 710 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.520478362 -407.520964248 -407.520964248 Force two-norm initial, final = 0.978993 7.42222e-12 Force max component initial, final = 0.894543 4.79861e-12 Final line search alpha, max atom move = 1 4.79861e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29477 | 0.29477 | 0.29477 | 0.0 | 79.51 Neigh | 0.010267 | 0.010267 | 0.010267 | 0.0 | 2.77 Comm | 0.015311 | 0.015311 | 0.015311 | 0.0 | 4.13 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.18 Other | | 0.0496 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356354 -407.60508 -407.60508 324.4736 923.15061 304.92949 -254.6593 -407.60508 0 356400 -407.60557 -407.60557 6.5587822 -0.94494465 3.3101858 17.311105 -407.60557 0 356500 -407.60558 -407.60558 -0.0059473917 0.033322569 0.27715586 -0.32832061 -407.60558 0 356600 -407.60558 -407.60558 -0.47474674 -0.85577765 0.0062220991 -0.57468466 -407.60558 0 356700 -407.60558 -407.60558 0.070825087 -0.11348023 0.079303479 0.24665201 -407.60558 0 356800 -407.60558 -407.60558 -1.69458e-05 -0.00016749182 0.00020908105 -9.2426627e-05 -407.60558 0 356900 -407.60558 -407.60558 -9.6904488e-08 -7.0501501e-07 8.7557952e-07 -4.6127797e-07 -407.60558 0 357000 -407.60558 -407.60558 -5.6646646e-08 8.0931815e-08 -1.1780816e-07 -1.3306359e-07 -407.60558 0 357014 -407.60558 -407.60558 1.7057038e-07 1.0401005e-07 2.3700005e-07 1.7070104e-07 -407.60558 0 Loop time of 0.365906 on 1 procs for 660 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.605075979 -407.605578277 -407.605578277 Force two-norm initial, final = 0.864744 2.66286e-10 Force max component initial, final = 0.791948 2.03368e-10 Final line search alpha, max atom move = 1 2.03368e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28626 | 0.28626 | 0.28626 | 0.0 | 78.23 Neigh | 0.014858 | 0.014858 | 0.014858 | 0.0 | 4.06 Comm | 0.015425 | 0.015425 | 0.015425 | 0.0 | 4.22 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.04 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.18 Other | | 0.04855 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357014 -407.6597 -407.6597 366.59456 928.45341 306.26403 -134.93377 -407.6597 0 357100 -407.66007 -407.66007 -0.64265533 -7.3524834 -4.9501245 10.374642 -407.66007 0 357200 -407.66007 -407.66007 0.8347785 0.57330599 0.71881171 1.2122178 -407.66007 0 357300 -407.66007 -407.66007 -0.083449954 -0.060286354 -0.089949491 -0.10011402 -407.66007 0 357400 -407.66007 -407.66007 -0.17663141 -0.40788627 -0.12393874 0.0019307854 -407.66007 0 357500 -407.66007 -407.66007 -0.0020838965 0.14565967 0.061751556 -0.21366291 -407.66007 0 357600 -407.66007 -407.66007 0.072705435 0.096903498 0.12485796 -0.0036451525 -407.66007 0 357700 -407.66007 -407.66007 0.0068593877 0.0025926202 -0.1049851 0.12297064 -407.66007 0 357800 -407.66007 -407.66007 -0.0032774457 -0.0045018752 -0.0012133347 -0.0041171272 -407.66007 0 357900 -407.66007 -407.66007 2.56504e-05 1.3722242e-05 6.0851639e-05 2.3773191e-06 -407.66007 0 358000 -407.66007 -407.66007 -7.5749061e-08 -6.4395448e-08 -3.2586657e-08 -1.3026508e-07 -407.66007 0 358080 -407.66007 -407.66007 -2.2312682e-09 1.1909225e-09 3.3772179e-09 -1.1261945e-08 -407.66007 0 Loop time of 0.530931 on 1 procs for 1066 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.659702359 -407.660069807 -407.660069807 Force two-norm initial, final = 0.84836 1.20443e-11 Force max component initial, final = 0.796675 9.66799e-12 Final line search alpha, max atom move = 1 9.66799e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42862 | 0.42862 | 0.42862 | 0.0 | 80.73 Neigh | 0.0092199 | 0.0092199 | 0.0092199 | 0.0 | 1.74 Comm | 0.021836 | 0.021836 | 0.021836 | 0.0 | 4.11 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.04 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.19 Other | | 0.07002 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358080 -407.68622 -407.68622 342.27251 712.14107 356.86189 -42.185432 -407.68622 0 358100 -407.68634 -407.68634 -4.0221168 -5.7656294 1.8492809 -8.1500019 -407.68634 0 358200 -407.68634 -407.68634 -0.24582823 1.2688666 -1.8958996 -0.11045166 -407.68634 0 358300 -407.68634 -407.68634 -0.011707958 -0.012732249 -0.024031953 0.0016403285 -407.68634 0 358400 -407.68634 -407.68634 -0.0050251919 -0.0043468264 -0.0052104502 -0.0055182992 -407.68634 0 358471 -407.68634 -407.68634 -5.2288169e-05 -7.4385063e-05 -7.654718e-05 -5.9322652e-06 -407.68634 0 Loop time of 0.189317 on 1 procs for 391 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.686218601 -407.686344859 -407.686344859 Force two-norm initial, final = 0.684709 9.23377e-08 Force max component initial, final = 0.611222 6.57119e-08 Final line search alpha, max atom move = 1 6.57119e-08 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15191 | 0.15191 | 0.15191 | 0.0 | 80.24 Neigh | 0.0048258 | 0.0048258 | 0.0048258 | 0.0 | 2.55 Comm | 0.0077989 | 0.0077989 | 0.0077989 | 0.0 | 4.12 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.04 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.17 Other | | 0.02439 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 358471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358471 -407.70487 -407.70487 82.458338 54.852754 351.56239 -159.04013 -407.70487 0 358500 -407.70509 -407.70509 21.978083 33.659846 24.416391 7.8580112 -407.70509 0 358600 -407.70512 -407.70512 2.6986742 -0.65565943 5.8972166 2.8544653 -407.70512 0 358700 -407.70513 -407.70513 -0.52663124 -0.74529478 -0.76496861 -0.06963033 -407.70513 0 358800 -407.70513 -407.70513 0.18647026 0.73211565 -0.013904017 -0.15880084 -407.70513 0 358900 -407.70513 -407.70513 -0.00055012015 -0.0061450489 -0.00098309302 0.0054777815 -407.70513 0 359000 -407.70513 -407.70513 -0.0006448386 -0.00031646551 -0.00099660903 -0.00062144125 -407.70513 0 359100 -407.70513 -407.70513 -7.8594853e-06 -1.2629366e-05 3.9585015e-06 -1.4907592e-05 -407.70513 0 359182 -407.70513 -407.70513 1.3605791e-09 -5.9421514e-09 1.201514e-08 -1.991251e-09 -407.70513 0 Loop time of 0.384552 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.70487164 -407.705125344 -407.705125344 Force two-norm initial, final = 0.337494 1.32481e-10 Force max component initial, final = 0.301814 3.40018e-11 Final line search alpha, max atom move = 1 3.40018e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30018 | 0.30018 | 0.30018 | 0.0 | 78.06 Neigh | 0.016965 | 0.016965 | 0.016965 | 0.0 | 4.41 Comm | 0.016232 | 0.016232 | 0.016232 | 0.0 | 4.22 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.19 Other | | 0.0503 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 56 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 : 359182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359182 -407.72912 -407.72912 -195.52361 -617.66766 323.35706 -292.26022 -407.72912 0 359200 -407.72963 -407.72963 -13.063632 -1.9415919 -25.665123 -11.584181 -407.72963 0 359300 -407.72973 -407.72973 5.5399322 11.747048 7.5393665 -2.6666184 -407.72973 0 359400 -407.72973 -407.72973 0.96171048 -0.35795357 1.2186551 2.0244299 -407.72973 0 359500 -407.72973 -407.72973 0.39077969 -0.20108476 0.30969125 1.0637326 -407.72973 0 359600 -407.72973 -407.72973 -0.28559307 -0.47188967 0.016641018 -0.40153057 -407.72973 0 359700 -407.72973 -407.72973 -0.065930122 -0.097095377 -0.0078167278 -0.092878261 -407.72973 0 359800 -407.72973 -407.72973 -0.084297443 -0.20221028 0.060817995 -0.11150005 -407.72973 0 359900 -407.72973 -407.72973 -0.00057971311 -0.015517395 -0.011536252 0.025314508 -407.72973 0 359944 -407.72973 -407.72973 0.00076705394 -0.011425891 0.011073753 0.0026532999 -407.72973 0 Loop time of 0.481961 on 1 procs for 762 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.729124209 -407.729730908 -407.729730908 Force two-norm initial, final = 0.652635 1.42235e-05 Force max component initial, final = 0.530278 9.81146e-06 Final line search alpha, max atom move = 1 9.81146e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37397 | 0.37397 | 0.37397 | 0.0 | 77.59 Neigh | 0.014776 | 0.014776 | 0.014776 | 0.0 | 3.07 Comm | 0.018953 | 0.018953 | 0.018953 | 0.0 | 3.93 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.04 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.18 Other | | 0.07323 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359944 -407.7483 -407.7483 -317.14285 -1007.337 324.10468 -268.19627 -407.7483 0 360000 -407.74895 -407.74895 5.2441593 4.711501 10.700761 0.32021603 -407.74895 0 360100 -407.74896 -407.74896 -0.12561658 0.32176163 -0.084760431 -0.61385094 -407.74896 0 360200 -407.74897 -407.74897 -0.035686809 -0.088503275 -0.6377513 0.61919415 -407.74897 0 360300 -407.74897 -407.74897 -0.0084382953 -0.064313819 -0.064460881 0.10345981 -407.74897 0 360400 -407.74897 -407.74897 -0.0039634862 -0.0037467589 -0.004114064 -0.0040296358 -407.74897 0 360406 -407.74897 -407.74897 -0.0026608907 -0.0033884478 -0.003811549 -0.00078267527 -407.74897 0 Loop time of 0.291494 on 1 procs for 462 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.7483028 -407.748965384 -407.748965384 Force two-norm initial, final = 0.939101 4.47335e-06 Force max component initial, final = 0.864663 3.2696e-06 Final line search alpha, max atom move = 1 3.2696e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21477 | 0.21477 | 0.21477 | 0.0 | 73.68 Neigh | 0.01277 | 0.01277 | 0.01277 | 0.0 | 4.38 Comm | 0.018986 | 0.018986 | 0.018986 | 0.0 | 6.51 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.17 Other | | 0.04437 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 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 : 360406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360406 -407.74598 -407.74598 -187.6931 -920.98461 381.63015 -23.724833 -407.74598 0 360500 -407.74656 -407.74656 2.6076029 1.0362753 4.2599956 2.5265378 -407.74656 0 360600 -407.74657 -407.74657 0.19887273 1.7844211 -1.4486048 0.2608019 -407.74657 0 360700 -407.74657 -407.74657 0.44100515 0.30315362 0.34348144 0.6763804 -407.74657 0 360800 -407.74657 -407.74657 -0.05327637 -0.047367884 -0.072722748 -0.039738478 -407.74657 0 360900 -407.74657 -407.74657 -0.00022207565 -0.00094883998 0.00057146687 -0.00028885384 -407.74657 0 360901 -407.74657 -407.74657 4.1099946e-05 0.00044092938 -0.00039014842 7.2518885e-05 -407.74657 0 Loop time of 0.244889 on 1 procs for 495 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.745982749 -407.746571095 -407.746571095 Force two-norm initial, final = 0.857877 8.6603e-07 Force max component initial, final = 0.790361 3.78593e-07 Final line search alpha, max atom move = 1 3.78593e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19109 | 0.19109 | 0.19109 | 0.0 | 78.03 Neigh | 0.0081723 | 0.0081723 | 0.0081723 | 0.0 | 3.34 Comm | 0.010868 | 0.010868 | 0.010868 | 0.0 | 4.44 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.05 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.21 Other | | 0.03414 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360901 -407.71734 -407.71734 106.11121 -472.25939 453.27397 337.31905 -407.71734 0 361000 -407.71845 -407.71845 -14.344637 -7.9813813 -31.422112 -3.6304168 -407.71845 0 361100 -407.71847 -407.71847 0.69440617 0.78922189 0.6336892 0.66030741 -407.71847 0 361200 -407.71847 -407.71847 0.18115244 0.14594911 0.18351662 0.2139916 -407.71847 0 361300 -407.71847 -407.71847 -0.026865012 -0.0087685014 -0.062925414 -0.0089011222 -407.71847 0 361400 -407.71847 -407.71847 -0.019139249 0.036125038 -0.052018066 -0.04152472 -407.71847 0 361500 -407.71847 -407.71847 -0.00091035629 0.0022550696 -0.0054790127 0.00049287426 -407.71847 0 361600 -407.71847 -407.71847 -0.00033208477 0.00018552456 -0.00050671511 -0.00067506375 -407.71847 0 361700 -407.71847 -407.71847 -1.5825418e-06 -1.6651919e-06 -1.5638661e-06 -1.5185673e-06 -407.71847 0 361800 -407.71847 -407.71847 4.8198845e-08 5.1048517e-08 1.1397902e-08 8.2150115e-08 -407.71847 0 361900 -407.71847 -407.71847 -2.3013773e-09 -1.5094077e-09 -6.342934e-09 9.482098e-10 -407.71847 0 361912 -407.71847 -407.71847 -1.2763731e-09 -3.7021255e-10 -2.8850511e-09 -5.7385552e-10 -407.71847 0 Loop time of 0.523832 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.717337823 -407.718472552 -407.718472552 Force two-norm initial, final = 0.642877 2.75982e-12 Force max component initial, final = 0.40524 2.47489e-12 Final line search alpha, max atom move = 1 2.47489e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39532 | 0.39532 | 0.39532 | 0.0 | 75.47 Neigh | 0.031168 | 0.031168 | 0.031168 | 0.0 | 5.95 Comm | 0.023931 | 0.023931 | 0.023931 | 0.0 | 4.57 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.04 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.20 Other | | 0.07218 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361912 -407.6718 -407.6718 72.470055 249.10601 -352.72973 321.03389 -407.6718 0 362000 -407.67235 -407.67235 2.9313184 2.6478162 5.0601136 1.0860255 -407.67235 0 362100 -407.67235 -407.67235 -0.63693555 -1.5915738 1.6396963 -1.9589292 -407.67235 0 362200 -407.67235 -407.67235 -0.081026856 0.11250173 0.079424125 -0.43500642 -407.67235 0 362300 -407.67235 -407.67235 -0.0078492183 -0.026035844 -0.011337242 0.013825432 -407.67235 0 362378 -407.67235 -407.67235 -0.0098015262 -0.033789872 0.0060270891 -0.0016417961 -407.67235 0 Loop time of 0.229617 on 1 procs for 466 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 = -407.671804222 -407.672353276 -407.672353276 Force two-norm initial, final = 0.469256 2.95743e-05 Force max component initial, final = 0.302714 2.89954e-05 Final line search alpha, max atom move = 1 2.89954e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1755 | 0.1755 | 0.1755 | 0.0 | 76.43 Neigh | 0.011708 | 0.011708 | 0.011708 | 0.0 | 5.10 Comm | 0.010468 | 0.010468 | 0.010468 | 0.0 | 4.56 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.20 Other | | 0.03142 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362378 -407.61319 -407.61319 55.259843 -330.69055 75.489833 420.98024 -407.61319 0 362400 -407.6141 -407.6141 -48.223983 -56.341581 -12.030395 -76.299971 -407.6141 0 362500 -407.61421 -407.61421 -3.4108893 -5.7043531 -1.2762237 -3.252091 -407.61421 0 362600 -407.61421 -407.61421 0.059625237 0.081985787 -0.12229911 0.21918904 -407.61421 0 362700 -407.61421 -407.61421 0.0047157948 0.023969609 0.0026393712 -0.012461596 -407.61421 0 362716 -407.61421 -407.61421 0.014761202 0.016496786 -0.00079576927 0.028582588 -407.61421 0 Loop time of 0.195316 on 1 procs for 338 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.613190439 -407.614208173 -407.614208173 Force two-norm initial, final = 0.479888 3.32014e-05 Force max component initial, final = 0.361306 2.45275e-05 Final line search alpha, max atom move = 1 2.45275e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13913 | 0.13913 | 0.13913 | 0.0 | 71.23 Neigh | 0.021428 | 0.021428 | 0.021428 | 0.0 | 10.97 Comm | 0.0090816 | 0.0090816 | 0.0090816 | 0.0 | 4.65 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.18 Other | | 0.02525 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362716 -407.54043 -407.54043 -177.43908 -535.85642 -267.9967 271.53588 -407.54043 0 362800 -407.541 -407.541 2.511637 1.0150128 1.9883859 4.5315124 -407.541 0 362900 -407.54101 -407.54101 -2.8393812 -5.388943 -6.7250693 3.5958687 -407.54101 0 363000 -407.54101 -407.54101 -0.035854547 -0.19427233 0.0098541936 0.076854494 -407.54101 0 363079 -407.54101 -407.54101 -0.0032325764 -0.0038973132 -0.0023236473 -0.0034767688 -407.54101 0 Loop time of 0.185363 on 1 procs for 363 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.540430884 -407.541014621 -407.541014621 Force two-norm initial, final = 0.571349 4.94241e-06 Force max component initial, final = 0.459932 3.34568e-06 Final line search alpha, max atom move = 1 3.34568e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13952 | 0.13952 | 0.13952 | 0.0 | 75.27 Neigh | 0.014064 | 0.014064 | 0.014064 | 0.0 | 7.59 Comm | 0.0081363 | 0.0081363 | 0.0081363 | 0.0 | 4.39 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.17 Other | | 0.02327 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363079 -407.46425 -407.46425 -410.30925 -813.46209 -499.36275 81.897077 -407.46425 0 363100 -407.46445 -407.46445 -6.7488204 -20.945302 -3.0941801 3.7930204 -407.46445 0 363200 -407.46446 -407.46446 1.1331674 5.0035582 0.43619354 -2.0402497 -407.46446 0 363300 -407.46446 -407.46446 0.090287806 0.10006085 0.09246412 0.078338446 -407.46446 0 363400 -407.46446 -407.46446 0.012460928 0.0098905203 0.016125475 0.011366788 -407.46446 0 363500 -407.46446 -407.46446 4.1747799e-07 -1.1956679e-05 8.2891937e-06 4.9199191e-06 -407.46446 0 363547 -407.46446 -407.46446 9.6534188e-07 2.0998857e-07 1.2498169e-06 1.4362201e-06 -407.46446 0 Loop time of 0.237039 on 1 procs for 468 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.464246751 -407.464460526 -407.464460526 Force two-norm initial, final = 0.822717 1.85711e-09 Force max component initial, final = 0.698132 1.23201e-09 Final line search alpha, max atom move = 1 1.23201e-09 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18831 | 0.18831 | 0.18831 | 0.0 | 79.44 Neigh | 0.0056372 | 0.0056372 | 0.0056372 | 0.0 | 2.38 Comm | 0.010002 | 0.010002 | 0.010002 | 0.0 | 4.22 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.04 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.18 Other | | 0.03258 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 363547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363547 -407.39264 -407.39264 -444.8697 -856.96074 -504.1269 26.478552 -407.39264 0 363600 -407.39281 -407.39281 -1.3212814 1.4083738 -2.1717478 -3.2004701 -407.39281 0 363700 -407.39281 -407.39281 0.061712571 0.068670155 0.092435982 0.024031576 -407.39281 0 363800 -407.39281 -407.39281 0.0099478122 0.0018274486 0.010859092 0.017156896 -407.39281 0 363860 -407.39281 -407.39281 -0.00017119586 0.00076497595 0.0010763068 -0.0023548703 -407.39281 0 Loop time of 0.166483 on 1 procs for 313 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.392644568 -407.392812237 -407.392812237 Force two-norm initial, final = 0.853396 2.32143e-06 Force max component initial, final = 0.735257 2.01946e-06 Final line search alpha, max atom move = 1 2.01946e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1345 | 0.1345 | 0.1345 | 0.0 | 80.79 Neigh | 0.0029736 | 0.0029736 | 0.0029736 | 0.0 | 1.79 Comm | 0.0066166 | 0.0066166 | 0.0066166 | 0.0 | 3.97 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.05 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.20 Other | | 0.02197 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 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 : 363860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363860 -407.33006 -407.33006 -358.22228 -718.18391 -412.13973 55.656797 -407.33006 0 363900 -407.33019 -407.33019 -1.4757885 -2.0825853 3.2972823 -5.6420625 -407.33019 0 364000 -407.33019 -407.33019 -0.0074928013 0.1390878 0.026787894 -0.1883541 -407.33019 0 364100 -407.33019 -407.33019 0.00023961487 0.00048771231 0.00045291244 -0.00022178015 -407.33019 0 364200 -407.33019 -407.33019 0.00022928943 0.00035727404 0.00035747664 -2.6882381e-05 -407.33019 0 364295 -407.33019 -407.33019 4.6810284e-10 -3.9837388e-09 -1.2417523e-09 6.6297996e-09 -407.33019 0 Loop time of 0.224624 on 1 procs for 435 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.330060812 -407.330187486 -407.330187486 Force two-norm initial, final = 0.711979 1.13488e-11 Force max component initial, final = 0.615999 5.68422e-12 Final line search alpha, max atom move = 1 5.68422e-12 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18266 | 0.18266 | 0.18266 | 0.0 | 81.32 Neigh | 0.0028663 | 0.0028663 | 0.0028663 | 0.0 | 1.28 Comm | 0.0092111 | 0.0092111 | 0.0092111 | 0.0 | 4.10 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.04 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.18 Other | | 0.02938 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 364295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364295 -407.27938 -407.27938 -269.69723 -554.82111 -318.98785 64.717267 -407.27938 0 364300 -407.27945 -407.27945 -9.3287223 -11.668221 -20.688898 4.3709515 -407.27945 0 364400 -407.27947 -407.27947 -1.5233141 -1.0965084 -3.0410169 -0.43241701 -407.27947 0 364500 -407.27947 -407.27947 -0.086808884 -0.064702089 -0.10881505 -0.086909517 -407.27947 0 364600 -407.27947 -407.27947 -0.027039993 -0.018992907 -0.054900889 -0.007226184 -407.27947 0 364700 -407.27947 -407.27947 -0.00035617381 -0.019163656 0.0002972624 0.017797872 -407.27947 0 364800 -407.27947 -407.27947 -9.2650373e-05 -0.00013987424 -2.1334745e-05 -0.00011674213 -407.27947 0 364900 -407.27947 -407.27947 3.4793199e-07 -1.3379875e-07 7.4607501e-07 4.3151971e-07 -407.27947 0 365000 -407.27947 -407.27947 -2.2021322e-08 -1.7376381e-08 -3.8108217e-08 -1.0579368e-08 -407.27947 0 365074 -407.27947 -407.27947 4.1004239e-10 -1.8541674e-09 -6.5258297e-10 3.7368776e-09 -407.27947 0 Loop time of 0.419542 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.279381483 -407.279466876 -407.279466876 Force two-norm initial, final = 0.551857 6.08972e-12 Force max component initial, final = 0.475765 3.20342e-12 Final line search alpha, max atom move = 1 3.20342e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34132 | 0.34132 | 0.34132 | 0.0 | 81.36 Neigh | 0.0045578 | 0.0045578 | 0.0045578 | 0.0 | 1.09 Comm | 0.016971 | 0.016971 | 0.016971 | 0.0 | 4.05 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.04 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.19 Other | | 0.05574 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 365074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365074 -407.24395 -407.24395 -164.09501 -355.50694 -213.8684 77.090311 -407.24395 0 365100 -407.244 -407.244 13.544964 25.320695 9.3164682 5.9977272 -407.244 0 365200 -407.24401 -407.24401 -0.12524612 -0.13645824 -0.061533873 -0.17774624 -407.24401 0 365300 -407.24401 -407.24401 -0.007319727 -0.036618857 -0.022276687 0.036936363 -407.24401 0 365400 -407.24401 -407.24401 -0.04951167 -0.039672555 -0.065177292 -0.043685165 -407.24401 0 365500 -407.24401 -407.24401 1.127096e-06 9.5455018e-06 1.2755308e-05 -1.8919521e-05 -407.24401 0 365600 -407.24401 -407.24401 3.6191054e-08 1.7415103e-07 -4.457282e-08 -2.1005051e-08 -407.24401 0 365700 -407.24401 -407.24401 -8.5395865e-09 -1.0552463e-08 -1.0458793e-08 -4.6075037e-09 -407.24401 0 365703 -407.24401 -407.24401 2.7373547e-08 4.7238458e-08 1.9689535e-08 1.5192647e-08 -407.24401 0 Loop time of 0.364686 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.243953744 -407.244006918 -407.244006918 Force two-norm initial, final = 0.362314 4.59592e-11 Force max component initial, final = 0.304797 4.0502e-11 Final line search alpha, max atom move = 1 4.0502e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29632 | 0.29632 | 0.29632 | 0.0 | 81.25 Neigh | 0.003197 | 0.003197 | 0.003197 | 0.0 | 0.88 Comm | 0.014483 | 0.014483 | 0.014483 | 0.0 | 3.97 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.04 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.20 Other | | 0.04982 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 365703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365703 -407.22735 -407.22735 -58.965474 -148.73851 -95.052513 66.894595 -407.22735 0 365800 -407.22737 -407.22737 0.22442882 0.48463554 0.22757751 -0.038926591 -407.22737 0 365900 -407.22737 -407.22737 -0.1823253 -0.2512738 -0.12610731 -0.1695948 -407.22737 0 365925 -407.22737 -407.22737 -0.024641247 -0.022005376 -0.037253831 -0.014664533 -407.22737 0 Loop time of 0.119019 on 1 procs for 222 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.227347508 -407.227370034 -407.227370034 Force two-norm initial, final = 0.162574 4.13406e-05 Force max component initial, final = 0.127509 3.19364e-05 Final line search alpha, max atom move = 1 3.19364e-05 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091456 | 0.091456 | 0.091456 | 0.0 | 76.84 Neigh | 0.0074699 | 0.0074699 | 0.0074699 | 0.0 | 6.28 Comm | 0.0051322 | 0.0051322 | 0.0051322 | 0.0 | 4.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.03 Modify | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.16 Other | | 0.01473 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 365925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365925 -407.23177 -407.23177 24.941825 37.107134 25.530177 12.188166 -407.23177 0 366000 -407.23177 -407.23177 -0.26761918 -0.11110694 -0.27701536 -0.41473523 -407.23177 0 366100 -407.23177 -407.23177 0.018666288 -0.0072425787 0.026502869 0.036738573 -407.23177 0 366200 -407.23177 -407.23177 0.0060226321 0.00013795608 0.019944817 -0.0020148763 -407.23177 0 366300 -407.23177 -407.23177 0.0005343119 0.00039296101 0.00067057995 0.00053939473 -407.23177 0 366393 -407.23177 -407.23177 -2.4518457e-08 -1.0465831e-07 -1.0693707e-07 1.3804001e-07 -407.23177 0 Loop time of 0.262382 on 1 procs for 468 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 = -407.231766866 -407.231774323 -407.231774323 Force two-norm initial, final = 0.0417701 1.75833e-10 Force max component initial, final = 0.0318097 1.18336e-10 Final line search alpha, max atom move = 1 1.18336e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21272 | 0.21272 | 0.21272 | 0.0 | 81.07 Neigh | 0.003845 | 0.003845 | 0.003845 | 0.0 | 1.47 Comm | 0.010285 | 0.010285 | 0.010285 | 0.0 | 3.92 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.18 Other | | 0.03499 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 366393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366393 -407.2565 -407.2565 120.89728 233.4378 145.94685 -16.692813 -407.2565 0 366400 -407.25652 -407.25652 -2.3850294 -11.505752 -9.2053407 13.556004 -407.25652 0 366500 -407.25652 -407.25652 0.35779589 0.32870696 0.76771978 -0.023039082 -407.25652 0 366600 -407.25652 -407.25652 0.36683651 0.43156546 0.43096256 0.23798151 -407.25652 0 366700 -407.25652 -407.25652 0.049854448 0.03351052 -0.012527402 0.12858023 -407.25652 0 366800 -407.25652 -407.25652 0.041210092 0.039027616 0.046554436 0.038048223 -407.25652 0 366845 -407.25652 -407.25652 0.0014583999 -0.011605718 0.010270979 0.0057099382 -407.25652 0 Loop time of 0.236232 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.256500392 -407.256520248 -407.256520248 Force two-norm initial, final = 0.236859 1.66454e-05 Force max component initial, final = 0.200116 9.94891e-06 Final line search alpha, max atom move = 1 9.94891e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19413 | 0.19413 | 0.19413 | 0.0 | 82.18 Neigh | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.52 Comm | 0.0093391 | 0.0093391 | 0.0093391 | 0.0 | 3.95 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.04 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.20 Other | | 0.03099 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 366845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366845 -407.29853 -407.29853 231.54486 441.65404 260.99106 -8.0105314 -407.29853 0 366900 -407.29858 -407.29858 0.05587855 -0.90794491 -0.075542744 1.1511233 -407.29858 0 367000 -407.29858 -407.29858 -0.86204826 -0.52877834 -1.0393707 -1.0179958 -407.29858 0 367100 -407.29858 -407.29858 0.106024 0.1248961 0.42543573 -0.23225982 -407.29858 0 367200 -407.29858 -407.29858 0.0014014578 -0.0018349172 0.00081618599 0.0052231047 -407.29858 0 367300 -407.29858 -407.29858 0.0020005098 0.0013269982 0.0018460906 0.0028284404 -407.29858 0 367374 -407.29858 -407.29858 0.00071993303 0.00089817152 0.00061879773 0.00064282984 -407.29858 0 Loop time of 0.278627 on 1 procs for 529 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.298528154 -407.298576379 -407.298576379 Force two-norm initial, final = 0.440096 1.09346e-06 Force max component initial, final = 0.378639 7.70001e-07 Final line search alpha, max atom move = 1 7.70001e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22789 | 0.22789 | 0.22789 | 0.0 | 81.79 Neigh | 0.0027285 | 0.0027285 | 0.0027285 | 0.0 | 0.98 Comm | 0.010965 | 0.010965 | 0.010965 | 0.0 | 3.94 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.18 Other | | 0.03645 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 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 : 367374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367374 -407.35423 -407.35423 328.56153 623.03519 359.37121 3.2781951 -407.35423 0 367400 -407.35431 -407.35431 4.4109458 2.7342017 7.7692859 2.7293499 -407.35431 0 367500 -407.35431 -407.35431 0.20120434 0.347685 0.30257094 -0.046642932 -407.35431 0 367600 -407.35431 -407.35431 0.0083098859 -0.088398437 0.20684505 -0.093516953 -407.35431 0 367700 -407.35431 -407.35431 -0.008988739 0.017770588 -0.021321779 -0.023415026 -407.35431 0 367800 -407.35431 -407.35431 -7.656571e-06 1.2594546e-05 -2.8579408e-05 -6.9848511e-06 -407.35431 0 367900 -407.35431 -407.35431 -6.6213758e-07 -1.636921e-06 1.6009017e-06 -1.9503934e-06 -407.35431 0 367970 -407.35431 -407.35431 6.3935055e-10 4.2804048e-09 3.0285524e-09 -5.3909056e-09 -407.35431 0 Loop time of 0.296559 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.354225185 -407.354311028 -407.354311028 Force two-norm initial, final = 0.616848 1.19287e-11 Force max component initial, final = 0.534224 4.62401e-12 Final line search alpha, max atom move = 1 4.62401e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24468 | 0.24468 | 0.24468 | 0.0 | 82.51 Neigh | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.43 Comm | 0.011659 | 0.011659 | 0.011659 | 0.0 | 3.93 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.04 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.17 Other | | 0.0383 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 367970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367970 -407.42054 -407.42054 415.83259 775.75768 452.50225 19.237843 -407.42054 0 368000 -407.42067 -407.42067 3.327951 5.8484183 2.3012706 1.8341639 -407.42067 0 368100 -407.42067 -407.42067 0.5452648 0.17734131 1.2927884 0.16566473 -407.42067 0 368200 -407.42067 -407.42067 0.038695654 0.024754386 0.058211566 0.033121011 -407.42067 0 368300 -407.42067 -407.42067 0.0073274582 0.013021637 0.012027169 -0.0030664312 -407.42067 0 368400 -407.42067 -407.42067 0.00023938925 0.00051331935 0.0003678554 -0.00016300698 -407.42067 0 368401 -407.42067 -407.42067 -0.00019878907 -0.00012666645 -0.00014973782 -0.00031996296 -407.42067 0 Loop time of 0.216308 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.420543421 -407.420673254 -407.420673254 Force two-norm initial, final = 0.770461 3.91954e-07 Force max component initial, final = 0.665325 2.74532e-07 Final line search alpha, max atom move = 1 2.74532e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17776 | 0.17776 | 0.17776 | 0.0 | 82.18 Neigh | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.74 Comm | 0.0085344 | 0.0085344 | 0.0085344 | 0.0 | 3.95 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.05 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.19 Other | | 0.02789 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 368401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368401 -407.49465 -407.49465 470.01967 863.13928 523.08236 23.837362 -407.49465 0 368500 -407.49481 -407.49481 0.027386812 0.089130969 0.030604522 -0.037575053 -407.49481 0 368600 -407.49481 -407.49481 0.027259418 0.04118937 0.025044542 0.015544342 -407.49481 0 368625 -407.49481 -407.49481 -0.007010971 -0.010088859 -0.0011119035 -0.0098321506 -407.49481 0 Loop time of 0.128255 on 1 procs for 224 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.494650301 -407.494813081 -407.494813081 Force two-norm initial, final = 0.866096 1.24542e-05 Force max component initial, final = 0.74048 8.65478e-06 Final line search alpha, max atom move = 1 8.65478e-06 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1023 | 0.1023 | 0.1023 | 0.0 | 79.76 Neigh | 0.0020452 | 0.0020452 | 0.0020452 | 0.0 | 1.59 Comm | 0.0054402 | 0.0054402 | 0.0054402 | 0.0 | 4.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.20 Other | | 0.01818 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 368625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368625 -407.57031 -407.57031 340.70151 692.37601 434.63951 -104.91101 -407.57031 0 368700 -407.57058 -407.57058 2.6145614 4.6171339 3.286435 -0.059884644 -407.57058 0 368800 -407.57058 -407.57058 0.99639576 0.44647498 3.1512644 -0.60855213 -407.57058 0 368900 -407.57058 -407.57058 0.40326833 0.0040228368 1.4604564 -0.25467426 -407.57058 0 369000 -407.57058 -407.57058 -0.00013899448 0.024116337 0.014368761 -0.038902082 -407.57058 0 369100 -407.57058 -407.57058 -7.7036679e-05 -7.414563e-05 -7.1464736e-05 -8.5499672e-05 -407.57058 0 369200 -407.57058 -407.57058 5.6600372e-08 5.9015065e-08 3.7413971e-08 7.3372078e-08 -407.57058 0 369300 -407.57058 -407.57058 5.0036614e-09 1.4963226e-08 -7.8198794e-10 8.2974663e-10 -407.57058 0 369316 -407.57058 -407.57058 3.5055735e-09 8.1731655e-09 -4.8851612e-10 2.832071e-09 -407.57058 0 Loop time of 0.336516 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.570311706 -407.570583572 -407.570583572 Force two-norm initial, final = 0.709079 7.977e-12 Force max component initial, final = 0.594179 7.01349e-12 Final line search alpha, max atom move = 1 7.01349e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26809 | 0.26809 | 0.26809 | 0.0 | 79.67 Neigh | 0.0060716 | 0.0060716 | 0.0060716 | 0.0 | 1.80 Comm | 0.014538 | 0.014538 | 0.014538 | 0.0 | 4.32 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.04 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.20 Other | | 0.04701 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369316 -407.63708 -407.63708 54.317472 354.74523 144.13372 -335.92653 -407.63708 0 369400 -407.63776 -407.63776 4.3736289 16.320201 -8.9913248 5.792011 -407.63776 0 369500 -407.63777 -407.63777 3.7046279 3.7244004 -1.0970946 8.4865779 -407.63777 0 369600 -407.63777 -407.63777 -1.4785126 -1.3865629 -1.0045691 -2.0444059 -407.63777 0 369700 -407.63777 -407.63777 0.0025099127 0.0017744174 -0.0013847326 0.0071400533 -407.63777 0 369800 -407.63777 -407.63777 0.0053170934 0.0085838507 0.00076660468 0.0066008246 -407.63777 0 369900 -407.63777 -407.63777 2.9354698e-06 -3.3740198e-06 1.6434371e-05 -4.2539416e-06 -407.63777 0 370000 -407.63777 -407.63777 -2.0975849e-07 -1.7968936e-07 -2.5562285e-07 -1.9396327e-07 -407.63777 0 370100 -407.63777 -407.63777 4.014946e-08 1.7700924e-08 6.4579003e-08 3.8168452e-08 -407.63777 0 370200 -407.63777 -407.63777 2.0682089e-09 3.0960851e-09 7.6314044e-09 -4.5228628e-09 -407.63777 0 370273 -407.63777 -407.63777 -1.2105042e-09 -1.1141172e-09 -1.9717916e-09 -5.456038e-10 -407.63777 0 Loop time of 0.514086 on 1 procs for 957 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.637084007 -407.637773549 -407.637773549 Force two-norm initial, final = 0.4485 2.54967e-12 Force max component initial, final = 0.304505 1.69261e-12 Final line search alpha, max atom move = 1 1.69261e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39941 | 0.39941 | 0.39941 | 0.0 | 77.69 Neigh | 0.015906 | 0.015906 | 0.015906 | 0.0 | 3.09 Comm | 0.02286 | 0.02286 | 0.02286 | 0.0 | 4.45 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.21 Other | | 0.07467 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370273 -407.68493 -407.68493 -61.861357 331.07074 -122.51901 -394.1358 -407.68493 0 370300 -407.68572 -407.68572 -8.1905948 -10.730655 -14.405855 0.56472599 -407.68572 0 370400 -407.68578 -407.68578 1.5979883 1.5980307 1.8038373 1.3920969 -407.68578 0 370500 -407.68578 -407.68578 -0.040373353 0.39113022 0.027926475 -0.54017676 -407.68578 0 370600 -407.68578 -407.68578 -0.20235754 0.12082792 -0.31280409 -0.41509646 -407.68578 0 370700 -407.68578 -407.68578 -0.0046419615 -0.10443174 0.077659457 0.012846401 -407.68578 0 370800 -407.68578 -407.68578 -0.00085797984 -0.024110508 0.012991444 0.0085451249 -407.68578 0 370900 -407.68578 -407.68578 -0.0012827566 -0.003314624 0.002409836 -0.0029434818 -407.68578 0 371000 -407.68578 -407.68578 -7.599657e-05 -0.00020806751 -3.954294e-05 1.9620736e-05 -407.68578 0 371100 -407.68578 -407.68578 -7.8003117e-06 -1.1417424e-05 -6.5521962e-06 -5.4313153e-06 -407.68578 0 371136 -407.68578 -407.68578 -1.4038799e-07 -1.2753427e-07 -1.491224e-07 -1.4450729e-07 -407.68578 0 Loop time of 0.409976 on 1 procs for 863 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.684925777 -407.685779424 -407.685779424 Force two-norm initial, final = 0.466848 2.88215e-10 Force max component initial, final = 0.338327 1.28022e-10 Final line search alpha, max atom move = 1 1.28022e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32203 | 0.32203 | 0.32203 | 0.0 | 78.55 Neigh | 0.011907 | 0.011907 | 0.011907 | 0.0 | 2.90 Comm | 0.018008 | 0.018008 | 0.018008 | 0.0 | 4.39 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.04 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.20 Other | | 0.05706 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 43 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371136 -407.70812 -407.70812 74.453232 677.99107 -234.5117 -220.11967 -407.70812 0 371200 -407.70863 -407.70863 -2.0524175 -5.211451 -1.967909 1.0221076 -407.70863 0 371300 -407.70864 -407.70864 -2.4212328 -1.7333628 -1.1687455 -4.3615901 -407.70864 0 371400 -407.70864 -407.70864 -0.5870228 0.068300236 -0.12736593 -1.7020027 -407.70864 0 371500 -407.70864 -407.70864 0.02767748 0.2278617 -0.17307685 0.028247592 -407.70864 0 371600 -407.70864 -407.70864 0.00054818865 0.0022405919 0.0048010588 -0.0053970848 -407.70864 0 371675 -407.70864 -407.70864 -1.8222461e-08 -6.2966363e-07 1.1713147e-05 -1.1138151e-05 -407.70864 0 Loop time of 0.267239 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.708120176 -407.708641893 -407.708641893 Force two-norm initial, final = 0.647634 2.60757e-08 Force max component initial, final = 0.581948 1.00574e-08 Final line search alpha, max atom move = 1 1.00574e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20831 | 0.20831 | 0.20831 | 0.0 | 77.95 Neigh | 0.010478 | 0.010478 | 0.010478 | 0.0 | 3.92 Comm | 0.011657 | 0.011657 | 0.011657 | 0.0 | 4.36 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.19 Other | | 0.03619 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371675 -407.70626 -407.70626 246.08963 962.48628 -233.01668 8.7992828 -407.70626 0 371700 -407.70667 -407.70667 1.2670657 1.0334126 -3.0707396 5.838524 -407.70667 0 371800 -407.70668 -407.70668 1.909948 1.0983479 5.6334329 -1.0019369 -407.70668 0 371900 -407.70668 -407.70668 -2.3170539 -0.35418639 -2.7576415 -3.8393337 -407.70668 0 372000 -407.70668 -407.70668 0.34048607 0.37742863 0.30285299 0.34117659 -407.70668 0 372100 -407.70668 -407.70668 0.0068745186 0.005460785 0.00892085 0.0062419209 -407.70668 0 372200 -407.70668 -407.70668 4.5346114e-05 3.3475208e-05 0.0008186477 -0.00071608457 -407.70668 0 372217 -407.70668 -407.70668 0.00012072716 3.8609336e-05 0.00047149709 -0.00014792496 -407.70668 0 Loop time of 0.293569 on 1 procs for 542 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.706262602 -407.706681025 -407.706681025 Force two-norm initial, final = 0.850955 4.26707e-07 Force max component initial, final = 0.826155 4.04929e-07 Final line search alpha, max atom move = 1 4.04929e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23125 | 0.23125 | 0.23125 | 0.0 | 78.77 Neigh | 0.01089 | 0.01089 | 0.01089 | 0.0 | 3.71 Comm | 0.012144 | 0.012144 | 0.012144 | 0.0 | 4.14 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.19 Other | | 0.03863 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 372217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372217 -407.69106 -407.69106 237.14567 794.49152 -192.0391 108.9846 -407.69106 0 372300 -407.69143 -407.69143 -0.90682413 0.56494896 -4.7017677 1.4163464 -407.69143 0 372400 -407.69143 -407.69143 0.28088881 0.36688963 0.36941854 0.10635827 -407.69143 0 372500 -407.69143 -407.69143 0.07223405 0.17248637 0.16366607 -0.11945029 -407.69143 0 372600 -407.69143 -407.69143 0.0017188549 0.0019887554 0.0062668378 -0.0030990286 -407.69143 0 372700 -407.69143 -407.69143 5.8481097e-06 -3.6046136e-06 -3.675546e-06 2.4824489e-05 -407.69143 0 372798 -407.69143 -407.69143 1.3958775e-07 -8.0315884e-07 1.8670969e-07 1.0352124e-06 -407.69143 0 Loop time of 0.297662 on 1 procs for 581 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.691059622 -407.691428313 -407.691428313 Force two-norm initial, final = 0.709395 1.14447e-09 Force max component initial, final = 0.682071 8.88935e-10 Final line search alpha, max atom move = 1 8.88935e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2396 | 0.2396 | 0.2396 | 0.0 | 80.50 Neigh | 0.0062289 | 0.0062289 | 0.0062289 | 0.0 | 2.09 Comm | 0.011981 | 0.011981 | 0.011981 | 0.0 | 4.03 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.03 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.18 Other | | 0.03923 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372798 -407.68145 -407.68145 4.7805297 190.65908 -187.38201 11.06452 -407.68145 0 372800 -407.68147 -407.68147 23.048732 27.807375 17.045422 24.293398 -407.68147 0 372900 -407.68157 -407.68157 0.61435568 2.0979328 0.90282301 -1.1576888 -407.68157 0 373000 -407.68157 -407.68157 -0.070757124 0.78545714 -0.55288212 -0.44484639 -407.68157 0 373100 -407.68157 -407.68157 -0.018104196 -0.30623654 0.28278719 -0.030863242 -407.68157 0 373200 -407.68157 -407.68157 -1.6315824 -2.3073545 -1.1472795 -1.4401132 -407.68157 0 373300 -407.68157 -407.68157 -2.4302259e-05 0.00038614024 -1.0607621e-05 -0.0004484394 -407.68157 0 373400 -407.68157 -407.68157 -2.9777167e-06 1.3310062e-07 -5.7476803e-07 -8.4914826e-06 -407.68157 0 373453 -407.68157 -407.68157 2.2117533e-06 2.0147414e-06 1.2865327e-06 3.3339859e-06 -407.68157 0 Loop time of 0.326309 on 1 procs for 655 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.681445655 -407.681573103 -407.681573103 Force two-norm initial, final = 0.231958 3.74055e-09 Force max component initial, final = 0.163715 2.86289e-09 Final line search alpha, max atom move = 1 2.86289e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26343 | 0.26343 | 0.26343 | 0.0 | 80.73 Neigh | 0.0056472 | 0.0056472 | 0.0056472 | 0.0 | 1.73 Comm | 0.013513 | 0.013513 | 0.013513 | 0.0 | 4.14 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.04 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.22 Other | | 0.04289 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 373453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373453 -407.67746 -407.67746 -292.25989 -525.89492 -203.14904 -147.73573 -407.67746 0 373500 -407.6776 -407.6776 1.3927165 -7.8316292 12.278584 -0.26880529 -407.6776 0 373600 -407.67761 -407.67761 -0.039519787 -1.4733949 2.4326281 -1.0777925 -407.67761 0 373700 -407.67761 -407.67761 -0.35517517 -0.38476936 -0.21167154 -0.46908462 -407.67761 0 373800 -407.67761 -407.67761 0.011920571 -0.046474799 0.026786499 0.055450013 -407.67761 0 373900 -407.67761 -407.67761 0.00036463016 0.0030920267 -0.0024450963 0.00044696009 -407.67761 0 374000 -407.67761 -407.67761 2.4671338e-05 8.9567967e-06 4.072932e-05 2.4327898e-05 -407.67761 0 374031 -407.67761 -407.67761 -4.3983587e-07 -6.1700894e-07 -1.1385573e-07 -5.8864292e-07 -407.67761 0 Loop time of 0.384627 on 1 procs for 578 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.677464753 -407.677610002 -407.677610002 Force two-norm initial, final = 0.501529 1.07525e-09 Force max component initial, final = 0.451589 5.29842e-10 Final line search alpha, max atom move = 1 5.29842e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3157 | 0.3157 | 0.3157 | 0.0 | 82.08 Neigh | 0.0089092 | 0.0089092 | 0.0089092 | 0.0 | 2.32 Comm | 0.013849 | 0.013849 | 0.013849 | 0.0 | 3.60 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.19 Other | | 0.04534 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 374031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374031 -407.65789 -407.65789 -420.65226 -912.82344 -212.78661 -136.34674 -407.65789 0 374100 -407.65815 -407.65815 -7.8510679 0.56586726 -30.348216 6.2291454 -407.65815 0 374200 -407.65815 -407.65815 -0.70158687 -0.31575529 -1.7411678 -0.047837533 -407.65815 0 374300 -407.65815 -407.65815 -0.49523321 -0.69923328 -0.53376928 -0.25269706 -407.65815 0 374400 -407.65815 -407.65815 -0.65959555 0.96598337 0.32081492 -3.265585 -407.65815 0 374500 -407.65815 -407.65815 -0.12274678 -0.032289023 -0.19618222 -0.13976909 -407.65815 0 374600 -407.65815 -407.65815 -0.016075041 0.048049494 -0.13743036 0.041155739 -407.65815 0 374700 -407.65815 -407.65815 -0.0011006815 0.0032813021 -0.0085304153 0.0019470688 -407.65815 0 374800 -407.65815 -407.65815 -5.6486909e-06 -0.00011184813 0.00023201582 -0.00013711376 -407.65815 0 374859 -407.65815 -407.65815 1.5903123e-05 7.2181962e-05 -6.7605239e-05 4.3132644e-05 -407.65815 0 Loop time of 0.567193 on 1 procs for 828 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.657893944 -407.658150607 -407.658150607 Force two-norm initial, final = 0.813835 1.086e-07 Force max component initial, final = 0.783683 6.19803e-08 Final line search alpha, max atom move = 1 6.19803e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45467 | 0.45467 | 0.45467 | 0.0 | 80.16 Neigh | 0.0084195 | 0.0084195 | 0.0084195 | 0.0 | 1.48 Comm | 0.019509 | 0.019509 | 0.019509 | 0.0 | 3.44 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.16 Other | | 0.08351 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374859 -407.60666 -407.60666 -345.96319 -859.66291 -239.25767 61.031004 -407.60666 0 374900 -407.60698 -407.60698 -2.1951491 -0.4627566 3.940837 -10.063528 -407.60698 0 375000 -407.60699 -407.60699 -0.19707131 -1.6542764 0.043546016 1.0195165 -407.60699 0 375100 -407.60699 -407.60699 0.24990371 0.28387946 0.18488816 0.28094352 -407.60699 0 375200 -407.60699 -407.60699 -0.021088784 -0.075735174 0.013796392 -0.0013275691 -407.60699 0 375300 -407.60699 -407.60699 -0.0019457952 -0.0016147867 -0.0012679018 -0.0029546972 -407.60699 0 375400 -407.60699 -407.60699 -0.00016763661 -0.00016978182 -0.00024510091 -8.8027108e-05 -407.60699 0 375469 -407.60699 -407.60699 4.0818438e-06 3.6303547e-06 4.3471098e-06 4.2680668e-06 -407.60699 0 Loop time of 0.475647 on 1 procs for 610 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.606664371 -407.606993907 -407.606993907 Force two-norm initial, final = 0.769561 6.08991e-09 Force max component initial, final = 0.73783 3.72995e-09 Final line search alpha, max atom move = 1 3.72995e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3396 | 0.3396 | 0.3396 | 0.0 | 71.40 Neigh | 0.042952 | 0.042952 | 0.042952 | 0.0 | 9.03 Comm | 0.024219 | 0.024219 | 0.024219 | 0.0 | 5.09 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.12 Other | | 0.06819 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375469 -407.52692 -407.52692 -303.85417 -796.93711 -319.00531 204.37992 -407.52692 0 375500 -407.52732 -407.52732 -4.6935153 0.135203 -6.7222983 -7.4934505 -407.52732 0 375600 -407.52734 -407.52734 -0.24086619 0.2694971 -1.2777537 0.28565803 -407.52734 0 375700 -407.52734 -407.52734 1.4332823 2.1410109 1.1173135 1.0415224 -407.52734 0 375800 -407.52734 -407.52734 0.079845938 -0.20327838 0.32990398 0.11291221 -407.52734 0 375900 -407.52734 -407.52734 -0.015868006 -0.022798235 -0.083588134 0.058782351 -407.52734 0 375939 -407.52734 -407.52734 -0.00019874387 -0.00013717514 -0.00049029361 3.1237128e-05 -407.52734 0 Loop time of 0.222359 on 1 procs for 470 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.526918576 -407.527340085 -407.527340085 Force two-norm initial, final = 0.76032 1.30817e-06 Force max component initial, final = 0.683835 4.2063e-07 Final line search alpha, max atom move = 1 4.2063e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17425 | 0.17425 | 0.17425 | 0.0 | 78.36 Neigh | 0.010676 | 0.010676 | 0.010676 | 0.0 | 4.80 Comm | 0.0092661 | 0.0092661 | 0.0092661 | 0.0 | 4.17 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.04 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.19 Other | | 0.02765 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 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 : 375939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375939 -407.43447 -407.43447 -389.90471 -931.22167 -430.4985 192.00603 -407.43447 0 376000 -407.43487 -407.43487 -7.6789359 2.4774426 -10.992113 -14.522137 -407.43487 0 376100 -407.43488 -407.43488 0.01505678 -0.51240523 0.99670943 -0.43913386 -407.43488 0 376200 -407.43488 -407.43488 -0.0091437495 -0.0093046412 -0.011305481 -0.0068211261 -407.43488 0 376300 -407.43488 -407.43488 1.9441007e-05 1.8875861e-05 1.6890579e-05 2.2556581e-05 -407.43488 0 376400 -407.43488 -407.43488 9.446085e-09 -1.8142853e-07 6.4316066e-08 1.4545071e-07 -407.43488 0 376434 -407.43488 -407.43488 -2.4023972e-08 -6.2926295e-08 6.0682778e-08 -6.98284e-08 -407.43488 0 Loop time of 0.239186 on 1 procs for 495 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.434470016 -407.434875875 -407.434875875 Force two-norm initial, final = 0.897385 9.64823e-11 Force max component initial, final = 0.798902 5.98764e-11 Final line search alpha, max atom move = 1 5.98764e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18908 | 0.18908 | 0.18908 | 0.0 | 79.05 Neigh | 0.0094318 | 0.0094318 | 0.0094318 | 0.0 | 3.94 Comm | 0.0098879 | 0.0098879 | 0.0098879 | 0.0 | 4.13 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.18 Other | | 0.03026 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376434 -407.34345 -407.34345 -389.04197 -923.98482 -451.23639 208.09529 -407.34345 0 376500 -407.34386 -407.34386 0.26861308 0.56774122 1.5050043 -1.2669063 -407.34386 0 376600 -407.34387 -407.34387 -0.028882003 0.01464702 0.023169764 -0.12446279 -407.34387 0 376700 -407.34387 -407.34387 0.016980224 0.016532174 0.016108295 0.018300202 -407.34387 0 376800 -407.34387 -407.34387 7.7284522e-05 0.00018838124 0.00018458537 -0.00014111305 -407.34387 0 376900 -407.34387 -407.34387 1.3941988e-08 -4.7320114e-08 1.6114107e-07 -7.1994987e-08 -407.34387 0 377000 -407.34387 -407.34387 -1.1381378e-08 -2.3982824e-09 -1.7674013e-08 -1.4071839e-08 -407.34387 0 377100 -407.34387 -407.34387 -3.7797682e-09 -4.6632047e-09 -6.5866989e-09 -8.9401098e-11 -407.34387 0 377146 -407.34387 -407.34387 -3.5059873e-09 -5.8450285e-09 2.9688828e-10 -4.9698218e-09 -407.34387 0 Loop time of 0.454814 on 1 procs for 712 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.343450829 -407.343865305 -407.343865305 Force two-norm initial, final = 0.901828 6.70723e-12 Force max component initial, final = 0.792491 5.01416e-12 Final line search alpha, max atom move = 1 5.01416e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36173 | 0.36173 | 0.36173 | 0.0 | 79.53 Neigh | 0.0088992 | 0.0088992 | 0.0088992 | 0.0 | 1.96 Comm | 0.041134 | 0.041134 | 0.041134 | 0.0 | 9.04 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.14 Other | | 0.0423 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377146 -407.25997 -407.25997 -297.93157 -794.52907 -371.29117 272.02553 -407.25997 0 377200 -407.26043 -407.26043 1.6437052 33.140903 -26.435582 -1.774205 -407.26043 0 377300 -407.26044 -407.26044 0.071200037 -1.2243751 0.049472774 1.3885025 -407.26044 0 377400 -407.26044 -407.26044 0.0016170728 -0.11467559 -0.033124117 0.15265093 -407.26044 0 377500 -407.26044 -407.26044 -0.063687729 -0.068730087 -0.066666998 -0.055666102 -407.26044 0 377600 -407.26044 -407.26044 -0.00056906948 0.00063271923 -0.0031336644 0.0007937367 -407.26044 0 377700 -407.26044 -407.26044 -4.6728731e-05 -6.7108379e-05 -4.3559688e-05 -2.9518125e-05 -407.26044 0 377724 -407.26044 -407.26044 -7.4878994e-06 -2.639239e-05 -1.6563402e-05 2.0492093e-05 -407.26044 0 Loop time of 0.294323 on 1 procs for 578 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.259968484 -407.260444218 -407.260444218 Force two-norm initial, final = 0.790755 4.78726e-08 Force max component initial, final = 0.681288 2.26353e-08 Final line search alpha, max atom move = 1 2.26353e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23257 | 0.23257 | 0.23257 | 0.0 | 79.02 Neigh | 0.011614 | 0.011614 | 0.011614 | 0.0 | 3.95 Comm | 0.012219 | 0.012219 | 0.012219 | 0.0 | 4.15 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.18 Other | | 0.03729 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377724 -407.18682 -407.18682 -209.24646 -647.50795 -273.3202 293.08877 -407.18682 0 377800 -407.18729 -407.18729 -5.503707 -10.520769 -9.4146377 3.4242858 -407.18729 0 377900 -407.1873 -407.1873 -0.34099402 -0.23345342 -0.48212898 -0.30739965 -407.1873 0 378000 -407.1873 -407.1873 -0.14567188 -0.30179007 -0.071768426 -0.063457136 -407.1873 0 378100 -407.1873 -407.1873 0.74194369 0.65366257 0.27234076 1.2998277 -407.1873 0 378200 -407.1873 -407.1873 -0.00080793837 -0.0024364776 -0.011922766 0.011935428 -407.1873 0 378300 -407.1873 -407.1873 -0.0017277954 0.0067403211 -0.00070836739 -0.01121534 -407.1873 0 378400 -407.1873 -407.1873 -0.00073293583 -0.00096653395 -0.0018271045 0.00059483097 -407.1873 0 378500 -407.1873 -407.1873 4.1997376e-06 3.600308e-06 3.9185815e-06 5.0803232e-06 -407.1873 0 378600 -407.1873 -407.1873 1.1648305e-08 4.7909858e-09 1.1539457e-07 -8.5240643e-08 -407.1873 0 378650 -407.1873 -407.1873 9.3203873e-09 1.7036332e-08 1.6472237e-08 -5.5474079e-09 -407.1873 0 Loop time of 0.459848 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.186821836 -407.187295393 -407.187295393 Force two-norm initial, final = 0.657573 2.24998e-11 Force max component initial, final = 0.555123 1.46085e-11 Final line search alpha, max atom move = 1 1.46085e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3655 | 0.3655 | 0.3655 | 0.0 | 79.48 Neigh | 0.016993 | 0.016993 | 0.016993 | 0.0 | 3.70 Comm | 0.018753 | 0.018753 | 0.018753 | 0.0 | 4.08 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.18 Other | | 0.05761 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378650 -407.12725 -407.12725 -120.30698 -479.26431 -174.64441 292.98778 -407.12725 0 378700 -407.12766 -407.12766 2.4471482 2.8038232 3.2645838 1.2730377 -407.12766 0 378800 -407.12768 -407.12768 -7.4571895 1.165002 -12.004337 -11.532234 -407.12768 0 378900 -407.12768 -407.12768 0.20469237 -0.091235946 0.53625132 0.16906173 -407.12768 0 379000 -407.12768 -407.12768 0.02459465 0.042068412 0.12671769 -0.09500215 -407.12768 0 379100 -407.12768 -407.12768 2.1481161e-05 0.00043544045 -0.00029199151 -7.9005457e-05 -407.12768 0 379152 -407.12768 -407.12768 5.9212726e-07 1.3960164e-05 -1.9854225e-05 7.6704426e-06 -407.12768 0 Loop time of 0.261103 on 1 procs for 502 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 = -407.127248637 -407.127679287 -407.127679287 Force two-norm initial, final = 0.510352 2.27051e-08 Force max component initial, final = 0.410839 1.70189e-08 Final line search alpha, max atom move = 1 1.70189e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20579 | 0.20579 | 0.20579 | 0.0 | 78.82 Neigh | 0.011333 | 0.011333 | 0.011333 | 0.0 | 4.34 Comm | 0.010678 | 0.010678 | 0.010678 | 0.0 | 4.09 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.04 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.19 Other | | 0.0327 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 379152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379152 -407.08449 -407.08449 -45.009279 -300.48031 -98.388973 263.84144 -407.08449 0 379200 -407.08481 -407.08481 -12.678238 -9.7648087 -2.8368518 -25.433053 -407.08481 0 379300 -407.08483 -407.08483 -0.31965075 0.16801155 -0.0082954876 -1.1186683 -407.08483 0 379400 -407.08483 -407.08483 0.25219515 0.25321975 0.5470393 -0.043673599 -407.08483 0 379500 -407.08483 -407.08483 0.022805497 0.046278104 0.012508065 0.0096303234 -407.08483 0 379600 -407.08483 -407.08483 0.00012125885 9.372756e-05 0.00022434402 4.5704975e-05 -407.08483 0 379700 -407.08483 -407.08483 0.00028920655 0.00098575036 -0.00055679979 0.00043866908 -407.08483 0 379784 -407.08483 -407.08483 1.0783364e-05 -9.1665648e-05 0.00010607256 1.7943176e-05 -407.08483 0 Loop time of 0.306934 on 1 procs for 632 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.084493034 -407.084825363 -407.084825363 Force two-norm initial, final = 0.360067 1.22489e-07 Force max component initial, final = 0.257568 9.09243e-08 Final line search alpha, max atom move = 1 9.09243e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23746 | 0.23746 | 0.23746 | 0.0 | 77.36 Neigh | 0.018986 | 0.018986 | 0.018986 | 0.0 | 6.19 Comm | 0.013145 | 0.013145 | 0.013145 | 0.0 | 4.28 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.17 Other | | 0.0367 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379784 -407.06046 -407.06046 -12.759026 -154.34286 -54.155998 170.22177 -407.06046 0 379800 -407.0606 -407.0606 8.3760094 4.6639575 19.027557 1.4365133 -407.0606 0 379900 -407.06062 -407.06062 -0.26030245 3.2973941 -1.1558794 -2.922422 -407.06062 0 380000 -407.06062 -407.06062 -0.23053834 -0.22951382 -0.059877362 -0.40222385 -407.06062 0 380100 -407.06062 -407.06062 0.0098914876 -0.03028995 0.035065937 0.024898476 -407.06062 0 380200 -407.06062 -407.06062 -0.00392798 -0.0062814857 -0.0012556919 -0.0042467624 -407.06062 0 380300 -407.06062 -407.06062 1.6456918e-06 6.540237e-07 4.4312901e-06 -1.482384e-07 -407.06062 0 380333 -407.06062 -407.06062 -2.0633036e-06 2.8334708e-06 -2.9213643e-07 -8.731245e-06 -407.06062 0 Loop time of 0.248139 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.060461894 -407.060623357 -407.060623357 Force two-norm initial, final = 0.208473 7.91313e-09 Force max component initial, final = 0.145913 7.4838e-09 Final line search alpha, max atom move = 1 7.4838e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1951 | 0.1951 | 0.1951 | 0.0 | 78.63 Neigh | 0.01218 | 0.01218 | 0.01218 | 0.0 | 4.91 Comm | 0.010455 | 0.010455 | 0.010455 | 0.0 | 4.21 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.17 Other | | 0.02988 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9343 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9343 Ave neighs/atom = 80.5431 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380333 -407.0552 -407.0552 -3.3463548 -34.594685 -13.971105 38.526725 -407.0552 0 380400 -407.05523 -407.05523 2.2310764 6.3788519 0.23636882 0.078008505 -407.05523 0 380500 -407.05523 -407.05523 0.23230094 -0.55962825 1.2205344 0.035996641 -407.05523 0 380600 -407.05523 -407.05523 0.067474844 0.076249632 -0.010152229 0.13632713 -407.05523 0 380700 -407.05523 -407.05523 0.41257372 0.28417605 0.47334399 0.48020111 -407.05523 0 380800 -407.05523 -407.05523 0.0036758068 0.0034883431 0.00093456258 0.0066045146 -407.05523 0 380814 -407.05523 -407.05523 -0.010251934 -0.010763504 -0.0041024772 -0.015889819 -407.05523 0 Loop time of 0.211513 on 1 procs for 481 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.055202638 -407.05523119 -407.05523119 Force two-norm initial, final = 0.0506751 1.68724e-05 Force max component initial, final = 0.0330252 1.36206e-05 Final line search alpha, max atom move = 1 1.36206e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17352 | 0.17352 | 0.17352 | 0.0 | 82.04 Neigh | 0.00247 | 0.00247 | 0.00247 | 0.0 | 1.17 Comm | 0.0084739 | 0.0084739 | 0.0084739 | 0.0 | 4.01 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.05 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.19 Other | | 0.02654 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 380814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380814 -407.06834 -407.06834 7.1488869 82.410287 32.847627 -93.811253 -407.06834 0 380900 -407.06841 -407.06841 6.9076111 11.811597 -4.1739447 13.085181 -407.06841 0 381000 -407.06841 -407.06841 -1.2779866 0.58655419 -2.0774247 -2.3430894 -407.06841 0 381100 -407.06841 -407.06841 -0.36585573 -0.30160496 -0.45476106 -0.34120118 -407.06841 0 381200 -407.06841 -407.06841 0.058713104 0.15793235 0.018333726 -0.00012676721 -407.06841 0 381300 -407.06841 -407.06841 0.043030277 0.06730785 -0.032532355 0.094315334 -407.06841 0 381400 -407.06841 -407.06841 0.0021069255 -0.0043577067 -0.011149411 0.021827894 -407.06841 0 381500 -407.06841 -407.06841 0.0010949335 -0.0012812066 0.0023702498 0.0021957572 -407.06841 0 381545 -407.06841 -407.06841 -0.0007144811 -0.0005552523 -0.00088535801 -0.00070283298 -407.06841 0 Loop time of 0.342585 on 1 procs for 731 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.068339052 -407.068406745 -407.068406745 Force two-norm initial, final = 0.115262 1.14285e-06 Force max component initial, final = 0.0804154 7.58924e-07 Final line search alpha, max atom move = 1 7.58924e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27844 | 0.27844 | 0.27844 | 0.0 | 81.28 Neigh | 0.0063922 | 0.0063922 | 0.0063922 | 0.0 | 1.87 Comm | 0.013677 | 0.013677 | 0.013677 | 0.0 | 3.99 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.04 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.17 Other | | 0.04336 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 381545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381545 -407.10025 -407.10025 25.728024 209.94218 71.131199 -203.8893 -407.10025 0 381600 -407.10046 -407.10046 2.3145274 2.5801071 1.6785718 2.6849034 -407.10046 0 381700 -407.10046 -407.10046 -0.020545965 0.97667643 -0.50139885 -0.53691548 -407.10046 0 381800 -407.10046 -407.10046 -0.0010561776 -0.0003705457 -0.0022497541 -0.00054823307 -407.10046 0 381860 -407.10046 -407.10046 1.2677639e-05 0.00025349622 -0.00016767746 -4.7785841e-05 -407.10046 0 Loop time of 0.144803 on 1 procs for 315 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.100248155 -407.100463966 -407.100463966 Force two-norm initial, final = 0.26457 2.64579e-07 Force max component initial, final = 0.179962 2.17273e-07 Final line search alpha, max atom move = 1 2.17273e-07 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11359 | 0.11359 | 0.11359 | 0.0 | 78.44 Neigh | 0.0077899 | 0.0077899 | 0.0077899 | 0.0 | 5.38 Comm | 0.0059125 | 0.0059125 | 0.0059125 | 0.0 | 4.08 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.17 Other | | 0.01722 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 381860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381860 -407.15024 -407.15024 77.191164 367.56077 126.94263 -262.92991 -407.15024 0 381900 -407.15057 -407.15057 2.2753323 2.4452127 -5.2330437 9.6138278 -407.15057 0 382000 -407.15059 -407.15059 -0.30043103 0.72206107 -0.58080149 -1.0425527 -407.15059 0 382100 -407.15059 -407.15059 -0.062205007 0.049082146 -0.12406196 -0.1116352 -407.15059 0 382200 -407.15059 -407.15059 -0.0063190871 -0.010448448 -0.0063737417 -0.0021350712 -407.15059 0 382300 -407.15059 -407.15059 -0.00013185298 1.3257033e-05 0.00029489208 -0.00070370804 -407.15059 0 382400 -407.15059 -407.15059 -3.5368556e-08 1.0249153e-07 5.499048e-08 -2.6358768e-07 -407.15059 0 382482 -407.15059 -407.15059 -4.1144202e-09 -6.251506e-08 1.0640411e-07 -5.6232313e-08 -407.15059 0 Loop time of 0.30188 on 1 procs for 622 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.150238786 -407.150591904 -407.150591904 Force two-norm initial, final = 0.408946 1.165e-10 Force max component initial, final = 0.315069 9.12107e-11 Final line search alpha, max atom move = 1 9.12107e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.237 | 0.237 | 0.237 | 0.0 | 78.51 Neigh | 0.01461 | 0.01461 | 0.01461 | 0.0 | 4.84 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 4.18 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.16 Other | | 0.03708 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382482 -407.21571 -407.21571 166.32893 544.80667 215.24497 -261.06485 -407.21571 0 382500 -407.21607 -407.21607 -96.176411 -89.677769 -125.26244 -73.589025 -407.21607 0 382600 -407.2161 -407.2161 -4.630118 -5.6811426 -3.8374051 -4.3718063 -407.2161 0 382700 -407.2161 -407.2161 0.081771716 -0.14154419 -0.26319615 0.65005548 -407.2161 0 382800 -407.2161 -407.2161 0.36633261 0.042772943 0.65345346 0.40277142 -407.2161 0 382900 -407.2161 -407.2161 -0.012794006 -0.01962779 0.081002576 -0.099756805 -407.2161 0 383000 -407.2161 -407.2161 -9.4743393e-05 0.012385005 -0.017324424 0.0046551896 -407.2161 0 383100 -407.2161 -407.2161 -0.0034707541 -0.00093677199 -0.0055937341 -0.0038817563 -407.2161 0 383200 -407.2161 -407.2161 -1.2232016e-05 0.00042376403 -0.00058894192 0.00012848185 -407.2161 0 383266 -407.2161 -407.2161 2.0855226e-08 5.1350691e-07 -6.8367673e-07 2.327355e-07 -407.2161 0 Loop time of 0.357576 on 1 procs for 784 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.215711357 -407.216103921 -407.216103921 Force two-norm initial, final = 0.554817 8.15021e-10 Force max component initial, final = 0.467013 5.86099e-10 Final line search alpha, max atom move = 1 5.86099e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28995 | 0.28995 | 0.28995 | 0.0 | 81.09 Neigh | 0.0083773 | 0.0083773 | 0.0083773 | 0.0 | 2.34 Comm | 0.014369 | 0.014369 | 0.014369 | 0.0 | 4.02 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.04 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.18 Other | | 0.0441 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383266 -407.29325 -407.29325 258.25878 703.22221 314.58369 -243.02956 -407.29325 0 383300 -407.29363 -407.29363 7.9380993 -1.4798089 13.582934 11.711173 -407.29363 0 383400 -407.29365 -407.29365 0.56878682 0.80682731 0.80651794 0.093015221 -407.29365 0 383500 -407.29365 -407.29365 -0.19602698 -0.0099858369 -0.20463075 -0.37346435 -407.29365 0 383600 -407.29365 -407.29365 -0.052341664 -0.074029231 -0.061118672 -0.021877089 -407.29365 0 383700 -407.29365 -407.29365 0.0028428379 0.047861288 -0.052571007 0.013238234 -407.29365 0 383777 -407.29365 -407.29365 -0.00053208657 -0.003932083 -0.00061759362 0.002953417 -407.29365 0 Loop time of 0.230001 on 1 procs for 511 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.293245394 -407.293646917 -407.293646917 Force two-norm initial, final = 0.696169 4.30389e-06 Force max component initial, final = 0.60286 3.37032e-06 Final line search alpha, max atom move = 1 3.37032e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18482 | 0.18482 | 0.18482 | 0.0 | 80.36 Neigh | 0.0078993 | 0.0078993 | 0.0078993 | 0.0 | 3.43 Comm | 0.0091743 | 0.0091743 | 0.0091743 | 0.0 | 3.99 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.04 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.18 Other | | 0.02761 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383777 -407.37983 -407.37983 356.14957 856.19547 413.44118 -201.18794 -407.37983 0 383800 -407.38019 -407.38019 -7.9569859 -11.555231 -9.8722229 -2.4435036 -407.38019 0 383900 -407.38021 -407.38021 -0.049054874 1.4627469 -0.14175584 -1.4681557 -407.38021 0 384000 -407.38021 -407.38021 0.10068035 0.24682921 0.41399459 -0.35878273 -407.38021 0 384100 -407.38021 -407.38021 0.0011214937 -0.00122499 0.0037254782 0.00086399293 -407.38021 0 384200 -407.38021 -407.38021 -2.9007743e-08 -5.7620452e-07 -1.0629786e-07 5.9547914e-07 -407.38021 0 384300 -407.38021 -407.38021 1.9884369e-09 -2.5104234e-09 -2.5023627e-09 1.0978097e-08 -407.38021 0 384318 -407.38021 -407.38021 3.5700098e-09 -5.0461172e-09 2.8764225e-08 -1.3008079e-08 -407.38021 0 Loop time of 0.249718 on 1 procs for 541 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.379834202 -407.380206317 -407.380206317 Force two-norm initial, final = 0.83544 5.28526e-11 Force max component initial, final = 0.734116 2.46673e-11 Final line search alpha, max atom move = 1 2.46673e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19866 | 0.19866 | 0.19866 | 0.0 | 79.55 Neigh | 0.0093439 | 0.0093439 | 0.0093439 | 0.0 | 3.74 Comm | 0.010131 | 0.010131 | 0.010131 | 0.0 | 4.06 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.04 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.17 Other | | 0.03106 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384318 -407.47236 -407.47236 392.94786 919.2664 448.39092 -188.81375 -407.47236 0 384400 -407.47273 -407.47273 -2.6613117 1.3138889 -2.4186722 -6.8791518 -407.47273 0 384500 -407.47273 -407.47273 -0.11024331 -0.24665286 -0.090515883 0.0064388031 -407.47273 0 384600 -407.47273 -407.47273 -0.22988239 -0.19541245 -0.17804857 -0.31618615 -407.47273 0 384700 -407.47273 -407.47273 0.012893165 0.01099515 0.014858019 0.012826326 -407.47273 0 384800 -407.47273 -407.47273 -3.6795138e-05 0.00036904657 -0.00066981004 0.00019037806 -407.47273 0 384807 -407.47273 -407.47273 0.00094207164 0.0041174352 0.0015050387 -0.0027962589 -407.47273 0 Loop time of 0.250967 on 1 procs for 489 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.472362935 -407.47273203 -407.47273203 Force two-norm initial, final = 0.893635 4.46968e-06 Force max component initial, final = 0.788376 3.53055e-06 Final line search alpha, max atom move = 1 3.53055e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19729 | 0.19729 | 0.19729 | 0.0 | 78.61 Neigh | 0.0096903 | 0.0096903 | 0.0096903 | 0.0 | 3.86 Comm | 0.010512 | 0.010512 | 0.010512 | 0.0 | 4.19 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.18 Other | | 0.03295 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 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 : 384807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384807 -407.56148 -407.56148 324.52788 836.19336 375.52876 -238.1385 -407.56148 0 384900 -407.56192 -407.56192 -1.2332818 -0.89504568 -1.4804 -1.3243996 -407.56192 0 385000 -407.56192 -407.56192 0.72234271 0.54498524 1.562936 0.059106862 -407.56192 0 385100 -407.56192 -407.56192 0.060038984 -0.31732395 0.3194692 0.17797171 -407.56192 0 385200 -407.56192 -407.56192 0.52102142 0.60789424 0.96250647 -0.0073364515 -407.56192 0 385300 -407.56192 -407.56192 -0.0067097835 -0.025579247 -0.01542807 0.020877967 -407.56192 0 385400 -407.56192 -407.56192 -0.0084628523 -0.013033065 0.0058667218 -0.018222214 -407.56192 0 385500 -407.56192 -407.56192 0.005260606 0.0069472932 0.0060210322 0.0028134926 -407.56192 0 385600 -407.56192 -407.56192 -2.1002331e-06 -2.5996998e-06 -3.1817055e-06 -5.1929414e-07 -407.56192 0 385608 -407.56192 -407.56192 -4.9696367e-05 -5.2004312e-05 -4.6074049e-05 -5.101074e-05 -407.56192 0 Loop time of 0.354746 on 1 procs for 801 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.561478151 -407.561920276 -407.561920276 Force two-norm initial, final = 0.815145 7.40162e-08 Force max component initial, final = 0.71732 4.46024e-08 Final line search alpha, max atom move = 1 4.46024e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28632 | 0.28632 | 0.28632 | 0.0 | 80.71 Neigh | 0.0077977 | 0.0077977 | 0.0077977 | 0.0 | 2.20 Comm | 0.014417 | 0.014417 | 0.014417 | 0.0 | 4.06 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.05 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.19 Other | | 0.04538 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385608 -407.63077 -407.63077 265.72867 762.90256 275.49826 -241.21482 -407.63077 0 385700 -407.63118 -407.63118 -0.13968505 0.020785499 -0.35600113 -0.083839518 -407.63118 0 385800 -407.63119 -407.63119 0.87542495 0.69773608 0.7529175 1.1756213 -407.63119 0 385900 -407.63119 -407.63119 -0.048300284 -0.17899296 0.26401955 -0.22992744 -407.63119 0 386000 -407.63119 -407.63119 -0.062953434 -0.29150124 0.12181927 -0.019178333 -407.63119 0 386100 -407.63119 -407.63119 -0.013224456 -0.029458985 -0.020335924 0.010121543 -407.63119 0 386180 -407.63119 -407.63119 -1.2489607e-05 -0.00030150709 0.00012817944 0.00013585883 -407.63119 0 Loop time of 0.256886 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.630772804 -407.631185136 -407.631185136 Force two-norm initial, final = 0.728933 3.08679e-07 Force max component initial, final = 0.654596 2.58644e-07 Final line search alpha, max atom move = 1 2.58644e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20576 | 0.20576 | 0.20576 | 0.0 | 80.10 Neigh | 0.0079989 | 0.0079989 | 0.0079989 | 0.0 | 3.11 Comm | 0.010566 | 0.010566 | 0.010566 | 0.0 | 4.11 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.17 Other | | 0.03203 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 386180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386180 -407.66853 -407.66853 345.56559 899.88402 222.84147 -86.028739 -407.66853 0 386200 -407.66882 -407.66882 6.2060386 14.700905 21.543763 -17.626553 -407.66882 0 386300 -407.66884 -407.66884 -1.2816992 1.2806605 -5.2816895 0.15593144 -407.66884 0 386400 -407.66884 -407.66884 0.09585711 0.26425236 -0.62758304 0.65090202 -407.66884 0 386493 -407.66884 -407.66884 0.0127924 0.031213792 0.0022368764 0.0049265317 -407.66884 0 Loop time of 0.159628 on 1 procs for 313 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.668529842 -407.668837355 -407.668837355 Force two-norm initial, final = 0.80017 2.81318e-05 Force max component initial, final = 0.772275 2.6781e-05 Final line search alpha, max atom move = 1 2.6781e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12016 | 0.12016 | 0.12016 | 0.0 | 75.27 Neigh | 0.01298 | 0.01298 | 0.01298 | 0.0 | 8.13 Comm | 0.0069582 | 0.0069582 | 0.0069582 | 0.0 | 4.36 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.03 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.17 Other | | 0.01921 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386493 -407.67978 -407.67978 332.87674 785.0547 198.72414 14.851372 -407.67978 0 386500 -407.67991 -407.67991 39.082607 -21.368083 25.403835 113.21207 -407.67991 0 386600 -407.67993 -407.67993 0.0043027405 0.043851419 0.021552818 -0.052496015 -407.67993 0 386700 -407.67993 -407.67993 0.00060102825 -0.0049517394 0.00096240847 0.0057924157 -407.67993 0 386800 -407.67993 -407.67993 0.00019993319 -0.0011350747 0.00042774822 0.0013071261 -407.67993 0 386900 -407.67993 -407.67993 6.8263514e-08 1.4774058e-06 9.7982461e-08 -1.3705977e-06 -407.67993 0 386982 -407.67993 -407.67993 -2.6385196e-09 -7.4382936e-09 -3.573695e-09 3.0964298e-09 -407.67993 0 Loop time of 0.23087 on 1 procs for 489 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679776 -407.679925397 -407.679925397 Force two-norm initial, final = 0.695445 1.05702e-11 Force max component initial, final = 0.673893 6.38394e-12 Final line search alpha, max atom move = 1 6.38394e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18692 | 0.18692 | 0.18692 | 0.0 | 80.96 Neigh | 0.0041518 | 0.0041518 | 0.0041518 | 0.0 | 1.80 Comm | 0.0094192 | 0.0094192 | 0.0094192 | 0.0 | 4.08 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.04 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.19 Other | | 0.02984 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 386982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386982 -407.68572 -407.68572 100.32448 195.10152 186.34933 -80.477431 -407.68572 0 387000 -407.68582 -407.68582 -9.985184 -5.0158778 -16.268341 -8.6713336 -407.68582 0 387100 -407.68584 -407.68584 -0.24402671 3.1689113 -6.8384696 2.9374781 -407.68584 0 387200 -407.68585 -407.68585 -2.1378166 -2.8250676 -1.2199223 -2.3684599 -407.68585 0 387300 -407.68585 -407.68585 -0.15587831 0.022100317 -0.28667071 -0.20306453 -407.68585 0 387400 -407.68585 -407.68585 -0.0027113675 0.0095186534 -0.014218956 -0.0034338002 -407.68585 0 387500 -407.68585 -407.68585 -0.0017752477 -0.0010627335 -0.0022377156 -0.0020252939 -407.68585 0 387600 -407.68585 -407.68585 -3.5634935e-06 -1.9937646e-05 -1.2101406e-05 2.1348571e-05 -407.68585 0 387654 -407.68585 -407.68585 -8.6613197e-07 -2.9953614e-06 2.1215199e-05 -2.0818233e-05 -407.68585 0 Loop time of 0.322241 on 1 procs for 672 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.685724753 -407.68584519 -407.68584519 Force two-norm initial, final = 0.243402 2.91459e-08 Force max component initial, final = 0.167516 1.82154e-08 Final line search alpha, max atom move = 1 1.82154e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25711 | 0.25711 | 0.25711 | 0.0 | 79.79 Neigh | 0.0099304 | 0.0099304 | 0.0099304 | 0.0 | 3.08 Comm | 0.013458 | 0.013458 | 0.013458 | 0.0 | 4.18 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.04 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.19 Other | | 0.04099 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 34 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 : 387654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387654 -407.70072 -407.70072 -171.3891 -479.84291 181.24296 -215.56734 -407.70072 0 387700 -407.70103 -407.70103 -4.3155977 13.719312 -36.498608 9.8325025 -407.70103 0 387800 -407.70106 -407.70106 -2.9530869 -3.8266508 -3.35326 -1.6793497 -407.70106 0 387900 -407.70106 -407.70106 -1.702395 -2.164363 -0.96895059 -1.9738713 -407.70106 0 388000 -407.70106 -407.70106 0.05442294 0.064611892 0.1279722 -0.029315275 -407.70106 0 388100 -407.70106 -407.70106 7.4635619e-06 0.00088046874 0.00044998779 -0.0013080658 -407.70106 0 388200 -407.70106 -407.70106 -8.2073384e-07 -9.6510857e-07 -5.2941478e-07 -9.6767815e-07 -407.70106 0 388300 -407.70106 -407.70106 -2.1951834e-08 -3.0800766e-08 -7.3787059e-09 -2.7676031e-08 -407.70106 0 388400 -407.70106 -407.70106 5.801466e-09 5.3251909e-09 3.6767443e-09 8.4024629e-09 -407.70106 0 388442 -407.70106 -407.70106 2.0270498e-09 2.3879493e-09 9.1984884e-10 2.7733514e-09 -407.70106 0 Loop time of 0.362109 on 1 procs for 788 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.700724933 -407.701056705 -407.701056705 Force two-norm initial, final = 0.480218 3.63442e-12 Force max component initial, final = 0.412018 2.38113e-12 Final line search alpha, max atom move = 1 2.38113e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28818 | 0.28818 | 0.28818 | 0.0 | 79.58 Neigh | 0.011909 | 0.011909 | 0.011909 | 0.0 | 3.29 Comm | 0.015209 | 0.015209 | 0.015209 | 0.0 | 4.20 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.04 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.19 Other | | 0.04598 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388442 -407.7138 -407.7138 -318.12976 -939.63859 211.43813 -226.18883 -407.7138 0 388500 -407.71427 -407.71427 -13.48099 -18.650136 9.7568046 -31.549638 -407.71427 0 388600 -407.71428 -407.71428 0.16639707 0.056513332 -0.057898066 0.50057594 -407.71428 0 388700 -407.71428 -407.71428 -0.21932474 -0.27331783 -0.31864812 -0.066008262 -407.71428 0 388800 -407.71428 -407.71428 -0.0069902162 -0.0105843 -0.010318934 -6.7415159e-05 -407.71428 0 388900 -407.71428 -407.71428 -0.0016175209 -0.0024402817 -0.0028180115 0.00040573058 -407.71428 0 389000 -407.71428 -407.71428 -3.9325429e-06 -9.8761536e-07 4.2527401e-06 -1.5062753e-05 -407.71428 0 389039 -407.71428 -407.71428 1.2242284e-07 -2.5737391e-07 -5.589623e-08 6.8053866e-07 -407.71428 0 Loop time of 0.28395 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.713797765 -407.714277952 -407.714277952 Force two-norm initial, final = 0.85077 1.01586e-09 Force max component initial, final = 0.806691 5.84119e-10 Final line search alpha, max atom move = 1 5.84119e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22202 | 0.22202 | 0.22202 | 0.0 | 78.19 Neigh | 0.010126 | 0.010126 | 0.010126 | 0.0 | 3.57 Comm | 0.012564 | 0.012564 | 0.012564 | 0.0 | 4.42 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.19 Other | | 0.0386 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389039 -407.70641 -407.70641 -215.15089 -904.39823 271.297 -12.351439 -407.70641 0 389100 -407.70692 -407.70692 -8.3901477 -13.962825 1.5317949 -12.739413 -407.70692 0 389200 -407.70693 -407.70693 1.9396718 6.0918758 5.0082463 -5.2811067 -407.70693 0 389300 -407.70693 -407.70693 0.3475726 -0.049648117 1.1009365 -0.0085705871 -407.70693 0 389400 -407.70693 -407.70693 0.006655963 0.010395565 0.0017063044 0.0078660197 -407.70693 0 389500 -407.70693 -407.70693 -1.7788328e-06 1.8423509e-05 1.0726067e-05 -3.4486074e-05 -407.70693 0 389514 -407.70693 -407.70693 -2.3512535e-05 7.3269042e-06 -2.7545043e-05 -5.0319467e-05 -407.70693 0 Loop time of 0.222667 on 1 procs for 475 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.706411597 -407.70693287 -407.70693287 Force two-norm initial, final = 0.81264 5.26438e-08 Force max component initial, final = 0.776254 4.31809e-08 Final line search alpha, max atom move = 1 4.31809e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16977 | 0.16977 | 0.16977 | 0.0 | 76.24 Neigh | 0.012842 | 0.012842 | 0.012842 | 0.0 | 5.77 Comm | 0.0098939 | 0.0098939 | 0.0098939 | 0.0 | 4.44 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.04 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.20 Other | | 0.02962 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389514 -407.67174 -407.67174 22.554463 -507.06131 270.61341 304.1113 -407.67174 0 389600 -407.67258 -407.67258 -7.7509488 12.763168 -14.384569 -21.631445 -407.67258 0 389700 -407.6726 -407.6726 4.8924825 -2.3227241 9.3883135 7.6118582 -407.6726 0 389800 -407.6726 -407.6726 -0.020054353 0.17891926 0.55535275 -0.79443507 -407.6726 0 389900 -407.6726 -407.6726 -0.017406542 -0.017652593 -0.012453962 -0.022113072 -407.6726 0 390000 -407.6726 -407.6726 -7.6009422e-05 -0.0011466917 0.0015920271 -0.00067336367 -407.6726 0 390073 -407.6726 -407.6726 9.1316801e-06 0.00010090212 -5.6224509e-05 -1.7282572e-05 -407.6726 0 Loop time of 0.230018 on 1 procs for 559 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 = -407.671744595 -407.672596163 -407.672596163 Force two-norm initial, final = 0.567889 1.0078e-07 Force max component initial, final = 0.435161 8.66355e-08 Final line search alpha, max atom move = 1 8.66355e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18083 | 0.18083 | 0.18083 | 0.0 | 78.62 Neigh | 0.0088511 | 0.0088511 | 0.0088511 | 0.0 | 3.85 Comm | 0.010087 | 0.010087 | 0.010087 | 0.0 | 4.39 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.18 Other | | 0.02975 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390073 -407.63082 -407.63082 -66.579693 168.30109 -567.67871 199.63853 -407.63082 0 390100 -407.63109 -407.63109 -7.2385401 2.8987174 -12.442177 -12.172161 -407.63109 0 390200 -407.63111 -407.63111 -0.010799028 1.7203145 0.089988948 -1.8427005 -407.63111 0 390300 -407.63111 -407.63111 0.48789084 0.048931712 0.97075511 0.44398568 -407.63111 0 390400 -407.63111 -407.63111 0.099500962 0.40235808 -0.16104224 0.057187053 -407.63111 0 390500 -407.63111 -407.63111 0.44832285 0.48478328 0.30561483 0.55457045 -407.63111 0 390567 -407.63111 -407.63111 -0.011582913 -0.023949734 0.0020264964 -0.012825503 -407.63111 0 Loop time of 0.204485 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.630819319 -407.631114409 -407.631114409 Force two-norm initial, final = 0.538764 2.39631e-05 Force max component initial, final = 0.48721 2.05496e-05 Final line search alpha, max atom move = 1 2.05496e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16299 | 0.16299 | 0.16299 | 0.0 | 79.71 Neigh | 0.0055778 | 0.0055778 | 0.0055778 | 0.0 | 2.73 Comm | 0.008745 | 0.008745 | 0.008745 | 0.0 | 4.28 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.04 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.20 Other | | 0.02668 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 390567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390567 -407.56094 -407.56094 -137.74196 -527.60779 -191.91303 306.29493 -407.56094 0 390600 -407.56151 -407.56151 -19.943261 -32.566699 -47.844624 20.581541 -407.56151 0 390700 -407.56154 -407.56154 0.70938112 0.55445861 0.78599512 0.78768962 -407.56154 0 390800 -407.56154 -407.56154 0.21976086 0.46870322 0.1615072 0.029072168 -407.56154 0 390900 -407.56154 -407.56154 0.22445559 -0.043828523 0.42237911 0.29481618 -407.56154 0 391000 -407.56154 -407.56154 -0.22120893 -0.23969851 -0.20075667 -0.22317161 -407.56154 0 391029 -407.56154 -407.56154 -0.052445763 -0.10648699 0.014800592 -0.065650896 -407.56154 0 Loop time of 0.210997 on 1 procs for 462 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.560942932 -407.561542007 -407.561542007 Force two-norm initial, final = 0.556578 0.000108828 Force max component initial, final = 0.452792 9.14065e-05 Final line search alpha, max atom move = 1 9.14065e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16202 | 0.16202 | 0.16202 | 0.0 | 76.79 Neigh | 0.014239 | 0.014239 | 0.014239 | 0.0 | 6.75 Comm | 0.0090148 | 0.0090148 | 0.0090148 | 0.0 | 4.27 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.04 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.19 Other | | 0.02523 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9393 Ave neighs/atom = 80.9741 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391029 -407.47933 -407.47933 -330.85357 -745.35427 -433.76641 186.55996 -407.47933 0 391100 -407.47968 -407.47968 -4.0658573 -3.7473684 1.8704285 -10.320632 -407.47968 0 391200 -407.47968 -407.47968 1.9510622 3.0834156 2.3430645 0.42670657 -407.47968 0 391300 -407.47969 -407.47969 -0.010133806 -0.030586228 -0.05069655 0.050881359 -407.47969 0 391400 -407.47969 -407.47969 0.0052130576 0.0055035117 0.0049957127 0.0051399485 -407.47969 0 391466 -407.47969 -407.47969 7.8439972e-07 -0.00010213233 0.00013499179 -3.0506256e-05 -407.47969 0 Loop time of 0.213856 on 1 procs for 437 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 = -407.479334766 -407.47968525 -407.47968525 Force two-norm initial, final = 0.759411 2.23013e-07 Force max component initial, final = 0.63961 1.15827e-07 Final line search alpha, max atom move = 1 1.15827e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16777 | 0.16777 | 0.16777 | 0.0 | 78.45 Neigh | 0.010225 | 0.010225 | 0.010225 | 0.0 | 4.78 Comm | 0.0089259 | 0.0089259 | 0.0089259 | 0.0 | 4.17 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.04 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.17 Other | | 0.02649 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 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 : 391466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391466 -407.39785 -407.39785 -416.44076 -875.80166 -495.8227 122.30208 -407.39785 0 391500 -407.39809 -407.39809 0.5197879 11.566045 -5.2773637 -4.7293172 -407.39809 0 391600 -407.39809 -407.39809 -0.43471575 0.33884258 -0.71654073 -0.9264491 -407.39809 0 391700 -407.39809 -407.39809 -0.17282896 -0.067445842 0.0098794348 -0.46092048 -407.39809 0 391800 -407.39809 -407.39809 -0.0054162143 -0.0015559123 0.0019851105 -0.016677841 -407.39809 0 391900 -407.39809 -407.39809 -6.7872631e-05 -7.2886115e-05 -8.3674684e-05 -4.7057095e-05 -407.39809 0 392000 -407.39809 -407.39809 -4.1156454e-08 9.5992369e-09 8.0463859e-08 -2.1353246e-07 -407.39809 0 392100 -407.39809 -407.39809 -2.1860102e-08 -4.0670592e-09 -1.8916323e-08 -4.2596923e-08 -407.39809 0 392144 -407.39809 -407.39809 -1.5371441e-08 -3.0550416e-08 -1.3338097e-08 -2.2258112e-09 -407.39809 0 Loop time of 0.304276 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.397850132 -407.398093889 -407.398093889 Force two-norm initial, final = 0.870402 2.89781e-11 Force max component initial, final = 0.751386 2.62135e-11 Final line search alpha, max atom move = 1 2.62135e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24684 | 0.24684 | 0.24684 | 0.0 | 81.13 Neigh | 0.0075891 | 0.0075891 | 0.0075891 | 0.0 | 2.49 Comm | 0.012065 | 0.012065 | 0.012065 | 0.0 | 3.97 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.04 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.19 Other | | 0.0371 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 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 : 392144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392144 -407.32312 -407.32312 -368.79389 -806.79756 -431.88224 132.29812 -407.32312 0 392200 -407.32334 -407.32334 -4.8761232 2.4790679 -20.794408 3.6869708 -407.32334 0 392300 -407.32334 -407.32334 -0.46242294 -0.63753123 -0.55650842 -0.19322917 -407.32334 0 392400 -407.32334 -407.32334 0.00027879808 0.04846142 0.086914979 -0.13454001 -407.32334 0 392500 -407.32334 -407.32334 0.00037951273 -0.0020203129 -0.00097136022 0.0041302113 -407.32334 0 392600 -407.32334 -407.32334 -9.9022734e-05 -0.00037058449 -3.205646e-05 0.00010557275 -407.32334 0 392700 -407.32334 -407.32334 1.2278213e-07 1.4251918e-07 1.5265587e-07 7.3171334e-08 -407.32334 0 392702 -407.32334 -407.32334 -7.440682e-08 -7.2538454e-08 -8.4032166e-08 -6.664984e-08 -407.32334 0 Loop time of 0.267068 on 1 procs for 558 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.323120691 -407.323344737 -407.323344737 Force two-norm initial, final = 0.793856 1.49324e-10 Force max component initial, final = 0.691991 7.20629e-11 Final line search alpha, max atom move = 1 7.20629e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21381 | 0.21381 | 0.21381 | 0.0 | 80.06 Neigh | 0.0092623 | 0.0092623 | 0.0092623 | 0.0 | 3.47 Comm | 0.010771 | 0.010771 | 0.010771 | 0.0 | 4.03 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.04 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.17 Other | | 0.03267 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392702 -407.25834 -407.25834 -281.37202 -660.29469 -337.22453 153.40315 -407.25834 0 392800 -407.25854 -407.25854 0.27609213 0.50691504 0.11631101 0.20505034 -407.25854 0 392900 -407.25854 -407.25854 0.0090550656 -0.15445961 0.1298982 0.051726603 -407.25854 0 393000 -407.25854 -407.25854 0.00026074801 0.0012236884 -0.00018290447 -0.00025853995 -407.25854 0 393100 -407.25854 -407.25854 -2.6076884e-08 -5.6394189e-08 -7.5429565e-08 5.3593104e-08 -407.25854 0 393101 -407.25854 -407.25854 1.3453988e-05 1.1408092e-05 1.5131633e-05 1.3822239e-05 -407.25854 0 Loop time of 0.181419 on 1 procs for 399 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.258338721 -407.258538827 -407.258538827 Force two-norm initial, final = 0.650527 2.01516e-08 Force max component initial, final = 0.566198 1.29738e-08 Final line search alpha, max atom move = 1 1.29738e-08 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14552 | 0.14552 | 0.14552 | 0.0 | 80.21 Neigh | 0.006557 | 0.006557 | 0.006557 | 0.0 | 3.61 Comm | 0.0073547 | 0.0073547 | 0.0073547 | 0.0 | 4.05 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.06 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.18 Other | | 0.02155 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 393101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393101 -407.20663 -407.20663 -192.32981 -490.3738 -241.76319 155.14756 -407.20663 0 393200 -407.20679 -407.20679 1.1928306 0.50791738 1.8005957 1.2699788 -407.20679 0 393300 -407.20679 -407.20679 -0.61734655 -1.1189931 0.24817928 -0.98122582 -407.20679 0 393400 -407.20679 -407.20679 -0.049932135 -0.060748201 0.00376731 -0.092815514 -407.20679 0 393500 -407.20679 -407.20679 0.012973986 0.01194745 0.021355525 0.0056189832 -407.20679 0 393600 -407.20679 -407.20679 0.00013644305 -8.568734e-05 0.00036443245 0.00013058404 -407.20679 0 393682 -407.20679 -407.20679 1.3606142e-05 0.00031232374 -0.00024611944 -2.5385882e-05 -407.20679 0 Loop time of 0.266829 on 1 procs for 581 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.206627465 -407.206786943 -407.206786943 Force two-norm initial, final = 0.489013 3.50764e-07 Force max component initial, final = 0.420418 2.67796e-07 Final line search alpha, max atom move = 1 2.67796e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21616 | 0.21616 | 0.21616 | 0.0 | 81.01 Neigh | 0.0064523 | 0.0064523 | 0.0064523 | 0.0 | 2.42 Comm | 0.010833 | 0.010833 | 0.010833 | 0.0 | 4.06 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.04 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.20 Other | | 0.03275 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 393682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393682 -407.17131 -407.17131 -99.824989 -297.97895 -142.95724 141.46123 -407.17131 0 393700 -407.17141 -407.17141 1.7006365 -5.0751798 -10.953486 21.130575 -407.17141 0 393800 -407.17142 -407.17142 -0.41300959 1.2277023 -1.2645055 -1.2022256 -407.17142 0 393900 -407.17142 -407.17142 -0.11669891 0.10004058 -0.17226648 -0.27787084 -407.17142 0 394000 -407.17142 -407.17142 -0.013645617 0.0031734752 -0.044944053 0.00083372754 -407.17142 0 394100 -407.17142 -407.17142 -0.01869875 -0.017319192 -0.020277072 -0.018499988 -407.17142 0 394200 -407.17142 -407.17142 -5.1606901e-06 -1.8599781e-06 5.7521994e-05 -7.1144086e-05 -407.17142 0 394259 -407.17142 -407.17142 7.2715174e-07 -1.6404427e-06 4.6263954e-06 -8.0449748e-07 -407.17142 0 Loop time of 0.27228 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.171309758 -407.171420011 -407.171420011 Force two-norm initial, final = 0.310521 4.32273e-09 Force max component initial, final = 0.255441 3.96586e-09 Final line search alpha, max atom move = 1 3.96586e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22201 | 0.22201 | 0.22201 | 0.0 | 81.54 Neigh | 0.0042272 | 0.0042272 | 0.0042272 | 0.0 | 1.55 Comm | 0.010981 | 0.010981 | 0.010981 | 0.0 | 4.03 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.04 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.20 Other | | 0.03439 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 394259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394259 -407.15515 -407.15515 -29.981294 -119.55708 -55.802063 85.415262 -407.15515 0 394300 -407.1552 -407.1552 -0.96447754 -5.6174223 0.46902178 2.2549679 -407.1552 0 394400 -407.1552 -407.1552 0.15113355 0.21036986 0.10819679 0.134834 -407.1552 0 394500 -407.1552 -407.1552 0.1494807 -0.11221281 0.45521211 0.1054428 -407.1552 0 394600 -407.1552 -407.1552 0.095648153 0.29837562 0.1297268 -0.14115796 -407.1552 0 394700 -407.1552 -407.1552 -0.031530397 0.12214471 -0.056591653 -0.16014425 -407.1552 0 394800 -407.1552 -407.1552 -1.9636067e-05 7.9528832e-05 -1.1550629e-05 -0.0001268864 -407.1552 0 394900 -407.1552 -407.1552 -2.632755e-07 3.6064926e-06 2.2502367e-05 -2.6898686e-05 -407.1552 0 395000 -407.1552 -407.1552 -7.8967186e-08 -1.174761e-07 -3.2715135e-08 -8.6710324e-08 -407.1552 0 395046 -407.1552 -407.1552 -1.3013943e-08 2.764822e-09 -1.2081135e-08 -2.9725515e-08 -407.1552 0 Loop time of 0.351275 on 1 procs for 787 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.155152817 -407.155200344 -407.155200344 Force two-norm initial, final = 0.137284 2.79945e-11 Force max component initial, final = 0.102485 2.54792e-11 Final line search alpha, max atom move = 1 2.54792e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28735 | 0.28735 | 0.28735 | 0.0 | 81.80 Neigh | 0.0047734 | 0.0047734 | 0.0047734 | 0.0 | 1.36 Comm | 0.014141 | 0.014141 | 0.014141 | 0.0 | 4.03 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.04 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.19 Other | | 0.0442 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 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 : 395046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395046 -407.15936 -407.15936 10.009744 28.205632 12.636494 -10.812894 -407.15936 0 395100 -407.15937 -407.15937 -0.2287215 -0.51379985 -0.17836604 0.0060013982 -407.15937 0 395200 -407.15937 -407.15937 -0.16916308 0.11609177 -0.65845237 0.034871346 -407.15937 0 395300 -407.15937 -407.15937 0.038504631 0.0085211065 0.022328369 0.084664418 -407.15937 0 395400 -407.15937 -407.15937 0.0010018293 0.0004490457 0.0015210933 0.0010353491 -407.15937 0 395500 -407.15937 -407.15937 0.0026306365 0.0021875493 0.0031915955 0.0025127646 -407.15937 0 395600 -407.15937 -407.15937 5.4527581e-06 5.3897373e-06 6.8795101e-06 4.089027e-06 -407.15937 0 395700 -407.15937 -407.15937 3.3078409e-07 4.4898317e-07 -3.6053551e-08 5.7942265e-07 -407.15937 0 395800 -407.15937 -407.15937 8.2763508e-09 7.7138752e-10 7.2869832e-09 1.6770682e-08 -407.15937 0 395840 -407.15937 -407.15937 5.004098e-09 7.9828567e-09 4.1367269e-09 2.8927105e-09 -407.15937 0 Loop time of 0.372231 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.159355568 -407.159373751 -407.159373751 Force two-norm initial, final = 0.0332777 8.17752e-12 Force max component initial, final = 0.0241777 6.84281e-12 Final line search alpha, max atom move = 1 6.84281e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30764 | 0.30764 | 0.30764 | 0.0 | 82.65 Neigh | 0.002353 | 0.002353 | 0.002353 | 0.0 | 0.63 Comm | 0.014355 | 0.014355 | 0.014355 | 0.0 | 3.86 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.04 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.17 Other | | 0.04709 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 395840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395840 -407.18353 -407.18353 62.822955 188.25174 89.294667 -89.077543 -407.18353 0 395900 -407.18358 -407.18358 -1.8917256 -8.4068441 -0.51910634 3.2507737 -407.18358 0 396000 -407.18358 -407.18358 -0.042046452 -0.10008159 0.023845243 -0.049903012 -407.18358 0 396100 -407.18358 -407.18358 -5.3041017e-05 0.0028707062 -0.00060626423 -0.0024235651 -407.18358 0 396200 -407.18358 -407.18358 7.0989318e-05 6.7078247e-05 7.5031532e-05 7.0858176e-05 -407.18358 0 396252 -407.18358 -407.18358 -1.9262902e-07 5.9278782e-07 -5.0779045e-07 -6.6288443e-07 -407.18358 0 Loop time of 0.206487 on 1 procs for 412 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.183528647 -407.183583443 -407.183583443 Force two-norm initial, final = 0.196442 9.06021e-10 Force max component initial, final = 0.161369 5.68277e-10 Final line search alpha, max atom move = 1 5.68277e-10 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16822 | 0.16822 | 0.16822 | 0.0 | 81.47 Neigh | 0.0031087 | 0.0031087 | 0.0031087 | 0.0 | 1.51 Comm | 0.008255 | 0.008255 | 0.008255 | 0.0 | 4.00 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.19 Other | | 0.02644 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 396252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396252 -407.22579 -407.22579 148.85513 373.90737 184.01685 -111.35881 -407.22579 0 396300 -407.22589 -407.22589 2.2182634 3.4630974 0.75307278 2.4386199 -407.22589 0 396400 -407.22589 -407.22589 0.7199932 1.6288912 0.18736223 0.34372617 -407.22589 0 396500 -407.22589 -407.22589 0.20225076 0.12507997 0.34210596 0.13956636 -407.22589 0 396600 -407.22589 -407.22589 -0.10273225 -0.3195 0.034367853 -0.023064611 -407.22589 0 396700 -407.22589 -407.22589 -6.1975972e-05 0.0043461619 -0.0027898083 -0.0017422815 -407.22589 0 396800 -407.22589 -407.22589 3.8143574e-06 1.2644372e-05 -5.6083669e-06 4.407067e-06 -407.22589 0 396900 -407.22589 -407.22589 -3.417606e-07 -5.1764241e-07 -4.6286487e-07 -4.4774537e-08 -407.22589 0 397000 -407.22589 -407.22589 2.041599e-08 2.9954405e-08 7.8754752e-09 2.3418089e-08 -407.22589 0 397011 -407.22589 -407.22589 -2.3248057e-09 -2.6364373e-09 4.9340295e-11 -4.3873203e-09 -407.22589 0 Loop time of 0.337368 on 1 procs for 759 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.22578712 -407.225890714 -407.225890714 Force two-norm initial, final = 0.371646 8.00691e-12 Force max component initial, final = 0.320523 3.76164e-12 Final line search alpha, max atom move = 1 3.76164e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27569 | 0.27569 | 0.27569 | 0.0 | 81.72 Neigh | 0.0068481 | 0.0068481 | 0.0068481 | 0.0 | 2.03 Comm | 0.013262 | 0.013262 | 0.013262 | 0.0 | 3.93 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.19 Other | | 0.04079 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397011 -407.28296 -407.28296 244.92708 557.95967 281.43782 -104.61625 -407.28296 0 397100 -407.28309 -407.28309 -1.2182304 -0.50849944 -0.9486286 -2.1975632 -407.28309 0 397200 -407.28309 -407.28309 -0.46718443 -1.4761421 -0.99876367 1.0733525 -407.28309 0 397300 -407.28309 -407.28309 0.55914918 0.13496182 0.88663478 0.65585095 -407.28309 0 397400 -407.28309 -407.28309 -0.043360694 -0.044141259 -0.051713152 -0.034227673 -407.28309 0 397447 -407.28309 -407.28309 -0.0018401754 -0.0012245763 -0.0098989125 0.0056029627 -407.28309 0 Loop time of 0.191479 on 1 procs for 436 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.282957357 -407.283094171 -407.283094171 Force two-norm initial, final = 0.544484 2.3434e-05 Force max component initial, final = 0.47834 8.4873e-06 Final line search alpha, max atom move = 1 8.4873e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15682 | 0.15682 | 0.15682 | 0.0 | 81.90 Neigh | 0.0034716 | 0.0034716 | 0.0034716 | 0.0 | 1.81 Comm | 0.0075898 | 0.0075898 | 0.0075898 | 0.0 | 3.96 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.03 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.17 Other | | 0.0232 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 397447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397447 -407.35179 -407.35179 334.55042 717.46438 376.92199 -90.735114 -407.35179 0 397500 -407.35196 -407.35196 -0.32430631 -0.82006765 -0.53293724 0.38008594 -407.35196 0 397600 -407.35196 -407.35196 -0.16053984 -0.31961894 -0.21698131 0.054980724 -407.35196 0 397700 -407.35196 -407.35196 -0.067176263 -0.11249814 0.048833378 -0.13786402 -407.35196 0 397800 -407.35196 -407.35196 0.00018594103 0.0075295977 0.0015024346 -0.0084742092 -407.35196 0 397893 -407.35196 -407.35196 9.6714824e-05 6.1299729e-05 0.00012832975 0.00010051499 -407.35196 0 Loop time of 0.205879 on 1 procs for 446 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 = -407.351794225 -407.351961706 -407.351961706 Force two-norm initial, final = 0.700073 1.6506e-07 Force max component initial, final = 0.615179 1.10052e-07 Final line search alpha, max atom move = 1 1.10052e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16789 | 0.16789 | 0.16789 | 0.0 | 81.55 Neigh | 0.0039802 | 0.0039802 | 0.0039802 | 0.0 | 1.93 Comm | 0.0081472 | 0.0081472 | 0.0081472 | 0.0 | 3.96 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.03 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.18 Other | | 0.02543 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 397893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397893 -407.4294 -407.4294 419.5535 852.34657 470.47537 -64.161433 -407.4294 0 397900 -407.42958 -407.42958 18.483701 -18.492136 0.58334144 73.359896 -407.42958 0 398000 -407.42959 -407.42959 -0.93353852 0.60053333 -0.69462028 -2.7065286 -407.42959 0 398100 -407.42959 -407.42959 -0.067564311 -0.055571893 -0.44238232 0.29526128 -407.42959 0 398200 -407.42959 -407.42959 -0.0082708792 -0.0035647343 -0.011023228 -0.010224675 -407.42959 0 398300 -407.42959 -407.42959 -0.00011742685 -0.00011879265 -0.00011588221 -0.00011760569 -407.42959 0 398333 -407.42959 -407.42959 6.1303907e-07 4.9585989e-07 5.4521795e-07 7.9803937e-07 -407.42959 0 Loop time of 0.2026 on 1 procs for 440 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.429397018 -407.429587911 -407.429587911 Force two-norm initial, final = 0.837178 9.40171e-10 Force max component initial, final = 0.730994 6.84738e-10 Final line search alpha, max atom move = 1 6.84738e-10 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1659 | 0.1659 | 0.1659 | 0.0 | 81.89 Neigh | 0.0034404 | 0.0034404 | 0.0034404 | 0.0 | 1.70 Comm | 0.0079527 | 0.0079527 | 0.0079527 | 0.0 | 3.93 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.04 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.18 Other | | 0.02486 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 398333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398333 -407.51171 -407.51171 396.89244 816.77278 481.56025 -107.65571 -407.51171 0 398400 -407.51195 -407.51195 -1.6504023 -2.0577118 -0.08561289 -2.8078824 -407.51195 0 398500 -407.51195 -407.51195 -1.1400316 -2.464353 -1.9522334 0.99649174 -407.51195 0 398600 -407.51195 -407.51195 0.57078012 0.71139811 0.63438172 0.36656053 -407.51195 0 398700 -407.51195 -407.51195 -1.3610786 -1.4143723 0.014051605 -2.6829152 -407.51195 0 398800 -407.51195 -407.51195 0.0030268517 -0.018709632 0.015662766 0.012127421 -407.51195 0 398900 -407.51195 -407.51195 0.00054030716 2.0204627e-05 0.00029353182 0.001307185 -407.51195 0 399000 -407.51195 -407.51195 8.287155e-05 -9.9700352e-05 0.00050975493 -0.00016143993 -407.51195 0 399012 -407.51195 -407.51195 7.8045966e-05 0.00014101955 1.5144481e-05 7.7973863e-05 -407.51195 0 Loop time of 0.32932 on 1 procs for 679 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.511714508 -407.51195199 -407.51195199 Force two-norm initial, final = 0.819511 1.55198e-07 Force max component initial, final = 0.700686 1.20965e-07 Final line search alpha, max atom move = 1 1.20965e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26782 | 0.26782 | 0.26782 | 0.0 | 81.32 Neigh | 0.0045063 | 0.0045063 | 0.0045063 | 0.0 | 1.37 Comm | 0.013455 | 0.013455 | 0.013455 | 0.0 | 4.09 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.04 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.18 Other | | 0.04281 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 399012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399012 -407.5896 -407.5896 233.70257 598.34163 343.94883 -241.18276 -407.5896 0 399100 -407.59001 -407.59001 7.3825066 2.7609914 18.019435 1.3670938 -407.59001 0 399200 -407.59002 -407.59002 0.81695872 0.54121463 -2.0258584 3.9355199 -407.59002 0 399300 -407.59002 -407.59002 0.15120678 -0.54707988 0.57030989 0.43039033 -407.59002 0 399400 -407.59002 -407.59002 0.078899441 0.0072636154 0.12064267 0.10879204 -407.59002 0 399452 -407.59002 -407.59002 0.00019443692 0.00041854734 0.00021730656 -5.2543143e-05 -407.59002 0 Loop time of 0.196392 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.589598176 -407.590016135 -407.590016135 Force two-norm initial, final = 0.631508 5.67424e-07 Force max component initial, final = 0.513441 3.59111e-07 Final line search alpha, max atom move = 1 3.59111e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15323 | 0.15323 | 0.15323 | 0.0 | 78.02 Neigh | 0.011013 | 0.011013 | 0.011013 | 0.0 | 5.61 Comm | 0.0083184 | 0.0083184 | 0.0083184 | 0.0 | 4.24 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.17 Other | | 0.02343 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399452 -407.64954 -407.64954 95.636114 482.66984 122.75517 -318.51667 -407.64954 0 399500 -407.65008 -407.65008 -24.284396 -40.925059 0.48582322 -32.413952 -407.65008 0 399600 -407.6501 -407.6501 -0.013419778 0.17047424 0.065994049 -0.27672762 -407.6501 0 399700 -407.6501 -407.6501 -0.23801435 -0.089432369 -0.38272007 -0.24189062 -407.6501 0 399800 -407.6501 -407.6501 -0.02262616 -0.019232818 -0.023529618 -0.025116045 -407.6501 0 399900 -407.6501 -407.6501 -8.2733325e-05 -0.00012234696 -1.7418277e-05 -0.00010843474 -407.6501 0 399923 -407.6501 -407.6501 1.4546169e-07 -2.7136371e-06 1.2750789e-06 1.8749433e-06 -407.6501 0 Loop time of 0.22425 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.649544015 -407.650095982 -407.650095982 Force two-norm initial, final = 0.514569 9.09403e-09 Force max component initial, final = 0.414251 2.32841e-09 Final line search alpha, max atom move = 1 2.32841e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17201 | 0.17201 | 0.17201 | 0.0 | 76.71 Neigh | 0.011902 | 0.011902 | 0.011902 | 0.0 | 5.31 Comm | 0.0098751 | 0.0098751 | 0.0098751 | 0.0 | 4.40 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.05 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.20 Other | | 0.02992 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399923 -407.68227 -407.68227 157.04521 704.59117 -33.806369 -199.64917 -407.68227 0 400000 -407.68269 -407.68269 1.9326166 1.7498865 1.9823861 2.0655771 -407.68269 0 400100 -407.68269 -407.68269 0.037269203 -0.55243629 0.31245923 0.35178467 -407.68269 0 400200 -407.68269 -407.68269 -0.074923063 0.21477176 -0.20933471 -0.23020624 -407.68269 0 400300 -407.68269 -407.68269 0.031968415 0.02938561 0.035497465 0.031022172 -407.68269 0 400400 -407.68269 -407.68269 -3.8737306e-05 3.2086549e-06 1.4013721e-05 -0.00013343429 -407.68269 0 400500 -407.68269 -407.68269 -7.7220826e-06 -4.4848127e-06 -8.7000098e-06 -9.9814254e-06 -407.68269 0 400514 -407.68269 -407.68269 -7.3657885e-07 -1.225317e-06 6.2469143e-07 -1.609111e-06 -407.68269 0 Loop time of 0.280691 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.682269206 -407.682692411 -407.682692411 Force two-norm initial, final = 0.632396 2.17123e-09 Force max component initial, final = 0.604751 1.38145e-09 Final line search alpha, max atom move = 1 1.38145e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22378 | 0.22378 | 0.22378 | 0.0 | 79.73 Neigh | 0.0096452 | 0.0096452 | 0.0096452 | 0.0 | 3.44 Comm | 0.011533 | 0.011533 | 0.011533 | 0.0 | 4.11 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.04 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.19 Other | | 0.03507 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400514 -407.68721 -407.68721 287.46184 934.20857 -74.544262 2.7212115 -407.68721 0 400600 -407.68752 -407.68752 0.53945257 0.65014227 0.25475356 0.71346189 -407.68752 0 400700 -407.68753 -407.68753 -0.36218598 2.9789715 -0.68209282 -3.3834366 -407.68753 0 400800 -407.68753 -407.68753 0.0072363206 0.0089255377 -0.0010522722 0.013835696 -407.68753 0 400900 -407.68753 -407.68753 3.072872e-06 3.8571802e-06 5.7747449e-06 -4.1330904e-07 -407.68753 0 401000 -407.68753 -407.68753 -7.2310912e-10 5.1380528e-08 2.4403717e-08 -7.7953573e-08 -407.68753 0 401053 -407.68753 -407.68753 1.1670951e-08 -5.5151188e-09 2.602061e-08 1.4507363e-08 -407.68753 0 Loop time of 0.242317 on 1 procs for 539 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.68721476 -407.687526264 -407.687526264 Force two-norm initial, final = 0.805035 2.61781e-11 Force max component initial, final = 0.801906 2.23459e-11 Final line search alpha, max atom move = 1 2.23459e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19576 | 0.19576 | 0.19576 | 0.0 | 80.79 Neigh | 0.0056334 | 0.0056334 | 0.0056334 | 0.0 | 2.32 Comm | 0.009867 | 0.009867 | 0.009867 | 0.0 | 4.07 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.04 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.18 Other | | 0.03053 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 401053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401053 -407.6781 -407.6781 232.08612 703.9292 -67.902924 60.232085 -407.6781 0 401100 -407.67832 -407.67832 0.63219133 2.5080365 -0.509392 -0.10207054 -407.67832 0 401200 -407.67833 -407.67833 1.6692666 1.2789397 2.5385084 1.1903516 -407.67833 0 401300 -407.67833 -407.67833 0.17538321 0.13279292 0.12694929 0.26640742 -407.67833 0 401400 -407.67833 -407.67833 0.10208582 0.10186691 0.153865 0.050525548 -407.67833 0 401500 -407.67833 -407.67833 -0.0019229967 -0.028865249 0.013381572 0.0097146873 -407.67833 0 401600 -407.67833 -407.67833 -2.2539709e-05 -0.00019444513 0.00033744596 -0.00021061996 -407.67833 0 401700 -407.67833 -407.67833 -4.3749604e-07 -5.329212e-07 -9.9192789e-07 2.1236096e-07 -407.67833 0 401800 -407.67833 -407.67833 3.0207013e-09 -3.4683405e-08 1.2139332e-07 -7.7647814e-08 -407.67833 0 401900 -407.67833 -407.67833 -4.3983298e-09 -6.1617541e-09 5.4200345e-10 -7.5752388e-09 -407.67833 0 401975 -407.67833 -407.67833 1.8380579e-09 7.9094558e-10 1.5431374e-09 3.1800907e-09 -407.67833 0 Loop time of 0.416333 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.678103326 -407.678325938 -407.678325938 Force two-norm initial, final = 0.610242 3.30964e-12 Force max component initial, final = 0.604364 2.73096e-12 Final line search alpha, max atom move = 1 2.73096e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33984 | 0.33984 | 0.33984 | 0.0 | 81.63 Neigh | 0.0061245 | 0.0061245 | 0.0061245 | 0.0 | 1.47 Comm | 0.016546 | 0.016546 | 0.016546 | 0.0 | 3.97 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.04 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.18 Other | | 0.05292 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 401975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401975 -407.67644 -407.67644 -13.54714 55.963538 -41.394553 -55.210407 -407.67644 0 402000 -407.6765 -407.6765 -3.9484259 -13.422524 3.8680538 -2.2908076 -407.6765 0 402100 -407.67651 -407.67651 0.71345647 0.77678627 0.48148107 0.88210206 -407.67651 0 402200 -407.67652 -407.67652 1.199611e-05 -0.050722404 -0.32198959 0.37274798 -407.67652 0 402300 -407.67652 -407.67652 -0.0011109945 -0.013125349 -0.025719734 0.0355121 -407.67652 0 402400 -407.67652 -407.67652 2.2948837e-06 3.6374657e-06 3.2028831e-06 4.4302487e-08 -407.67652 0 402500 -407.67652 -407.67652 7.0669388e-09 1.522486e-07 2.1679782e-09 -1.3321577e-07 -407.67652 0 402543 -407.67652 -407.67652 -2.1311982e-08 -2.9751223e-08 -3.2043543e-08 -2.1411795e-09 -407.67652 0 Loop time of 0.260176 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.676435629 -407.676516786 -407.676516786 Force two-norm initial, final = 0.0802948 3.83101e-11 Force max component initial, final = 0.0480574 2.75177e-11 Final line search alpha, max atom move = 1 2.75177e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20807 | 0.20807 | 0.20807 | 0.0 | 79.97 Neigh | 0.0081289 | 0.0081289 | 0.0081289 | 0.0 | 3.12 Comm | 0.010612 | 0.010612 | 0.010612 | 0.0 | 4.08 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.04 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.19 Other | | 0.03275 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402543 -407.68286 -407.68286 -288.23243 -640.90753 -26.369268 -197.4205 -407.68286 0 402600 -407.6831 -407.6831 -22.233108 -17.194387 -59.488804 9.9838666 -407.6831 0 402700 -407.68311 -407.68311 1.4555068 1.407828 2.7978436 0.16084873 -407.68311 0 402800 -407.68311 -407.68311 0.3035479 0.90005505 -0.67820279 0.68879145 -407.68311 0 402900 -407.68311 -407.68311 0.030707462 0.060334533 0.048588508 -0.016800654 -407.68311 0 403000 -407.68311 -407.68311 0.00015909522 0.00057638978 0.00066230773 -0.00076141186 -407.68311 0 403100 -407.68311 -407.68311 2.8629058e-05 1.3350696e-05 6.5627354e-06 6.5973743e-05 -407.68311 0 403141 -407.68311 -407.68311 -3.3651487e-06 -3.0942984e-06 -2.6733592e-06 -4.3277885e-06 -407.68311 0 Loop time of 0.263491 on 1 procs for 598 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.682856328 -407.683111074 -407.683111074 Force two-norm initial, final = 0.577841 5.18258e-09 Force max component initial, final = 0.550366 3.7156e-09 Final line search alpha, max atom move = 1 3.7156e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21238 | 0.21238 | 0.21238 | 0.0 | 80.60 Neigh | 0.0074308 | 0.0074308 | 0.0074308 | 0.0 | 2.82 Comm | 0.010641 | 0.010641 | 0.010641 | 0.0 | 4.04 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.19 Other | | 0.03243 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 403141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403141 -407.67609 -407.67609 -368.64495 -942.43652 -17.221137 -146.2772 -407.67609 0 403200 -407.67642 -407.67642 -1.5205946 -0.1425386 -0.89187226 -3.5273729 -407.67642 0 403300 -407.67643 -407.67643 0.48218406 0.082437399 0.15998721 1.2041276 -407.67643 0 403400 -407.67643 -407.67643 -0.64143727 -1.287636 -0.16957936 -0.46709645 -407.67643 0 403500 -407.67643 -407.67643 0.042063176 0.051891083 0.010737506 0.063560939 -407.67643 0 403600 -407.67643 -407.67643 -0.001224082 0.0047441944 -0.013867031 0.0054505906 -407.67643 0 403700 -407.67643 -407.67643 -2.6154183e-06 3.4798306e-05 7.9609471e-06 -5.0605508e-05 -407.67643 0 403800 -407.67643 -407.67643 -2.1178023e-08 -3.3409352e-09 1.1390816e-07 -1.7410129e-07 -407.67643 0 403877 -407.67643 -407.67643 8.5280006e-09 9.9064836e-09 5.3658157e-09 1.0311703e-08 -407.67643 0 Loop time of 0.331716 on 1 procs for 736 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.676086504 -407.676427826 -407.676427826 Force two-norm initial, final = 0.819947 1.42005e-11 Force max component initial, final = 0.809118 8.85024e-12 Final line search alpha, max atom move = 1 8.85024e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26779 | 0.26779 | 0.26779 | 0.0 | 80.73 Neigh | 0.0075631 | 0.0075631 | 0.0075631 | 0.0 | 2.28 Comm | 0.013489 | 0.013489 | 0.013489 | 0.0 | 4.07 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.04 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.18 Other | | 0.04214 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 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 : 403877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403877 -407.64011 -407.64011 -237.1771 -770.42484 -36.784413 95.677967 -407.64011 0 403900 -407.64048 -407.64048 -12.468581 -14.927537 -4.3047344 -18.17347 -407.64048 0 404000 -407.6405 -407.6405 1.509182 1.0394865 1.2345848 2.2534748 -407.6405 0 404100 -407.6405 -407.6405 0.32243296 0.41321215 0.2633542 0.29073251 -407.6405 0 404200 -407.6405 -407.6405 0.35375209 0.16199908 0.45938332 0.43987386 -407.6405 0 404300 -407.6405 -407.6405 0.014873602 0.040581707 0.010589207 -0.0065501064 -407.6405 0 404400 -407.6405 -407.6405 0.0024000264 0.0020796635 0.0026129306 0.0025074851 -407.6405 0 404463 -407.6405 -407.6405 1.0405359e-05 -0.00044950015 9.1973669e-05 0.00038874256 -407.6405 0 Loop time of 0.266464 on 1 procs for 586 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.640110455 -407.640502237 -407.640502237 Force two-norm initial, final = 0.670154 5.28542e-07 Force max component initial, final = 0.661272 3.85931e-07 Final line search alpha, max atom move = 1 3.85931e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21027 | 0.21027 | 0.21027 | 0.0 | 78.91 Neigh | 0.011519 | 0.011519 | 0.011519 | 0.0 | 4.32 Comm | 0.011188 | 0.011188 | 0.011188 | 0.0 | 4.20 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.04 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.17 Other | | 0.03292 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 404463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404463 -407.57489 -407.57489 -181.35104 -610.90397 -186.9146 253.76544 -407.57489 0 404500 -407.57536 -407.57536 9.1829409 8.1965116 10.58494 8.7673711 -407.57536 0 404600 -407.57537 -407.57537 -2.0421297 -2.6970452 -1.0975585 -2.3317855 -407.57537 0 404700 -407.57537 -407.57537 -0.053884872 -0.44049483 0.07382019 0.20502002 -407.57537 0 404800 -407.57537 -407.57537 0.14339503 0.1816889 0.0695762 0.17891999 -407.57537 0 404900 -407.57537 -407.57537 -0.0086768126 -0.0091626846 -0.0064725642 -0.010395189 -407.57537 0 404963 -407.57537 -407.57537 -7.0193554e-05 -0.00024241978 -0.00024497955 0.00027681866 -407.57537 0 Loop time of 0.240822 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.574890792 -407.575373542 -407.575373542 Force two-norm initial, final = 0.595431 3.81578e-07 Force max component initial, final = 0.524271 2.37487e-07 Final line search alpha, max atom move = 1 2.37487e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19052 | 0.19052 | 0.19052 | 0.0 | 79.11 Neigh | 0.0087452 | 0.0087452 | 0.0087452 | 0.0 | 3.63 Comm | 0.010051 | 0.010051 | 0.010051 | 0.0 | 4.17 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.05 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.18 Other | | 0.03096 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9394 Ave neighs/atom = 80.9828 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404963 -407.49208 -407.49208 -307.25349 -742.88336 -393.26169 214.38457 -407.49208 0 405000 -407.49246 -407.49246 -9.9728641 6.6847627 -13.19101 -23.412345 -407.49246 0 405100 -407.49248 -407.49248 0.42529809 0.62426721 -0.26169105 0.9133181 -407.49248 0 405200 -407.49248 -407.49248 0.49030365 -0.59584073 0.76901352 1.2977382 -407.49248 0 405300 -407.49248 -407.49248 0.21704408 0.51898329 0.13641884 -0.0042698942 -407.49248 0 405400 -407.49248 -407.49248 -0.035576302 -0.044586669 -0.052068075 -0.010074162 -407.49248 0 405500 -407.49248 -407.49248 -0.0042115472 -0.012776521 0.0017058839 -0.0015640047 -407.49248 0 405600 -407.49248 -407.49248 -0.00062112625 -0.00069403421 -0.0012550996 8.5755098e-05 -407.49248 0 405700 -407.49248 -407.49248 7.2072979e-05 0.0010911336 -0.00084620796 -2.8706657e-05 -407.49248 0 405748 -407.49248 -407.49248 1.6427145e-06 -1.4054073e-06 4.4806514e-06 1.8528995e-06 -407.49248 0 Loop time of 0.37439 on 1 procs for 785 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.49208061 -407.492477116 -407.492477116 Force two-norm initial, final = 0.74727 7.05371e-09 Force max component initial, final = 0.637461 3.84432e-09 Final line search alpha, max atom move = 1 3.84432e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29626 | 0.29626 | 0.29626 | 0.0 | 79.13 Neigh | 0.014352 | 0.014352 | 0.014352 | 0.0 | 3.83 Comm | 0.015954 | 0.015954 | 0.015954 | 0.0 | 4.26 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.04 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.19 Other | | 0.04695 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405748 -407.40626 -407.40626 -395.6956 -869.84347 -479.67169 162.42837 -407.40626 0 405800 -407.40656 -407.40656 1.4007559 -1.4176727 -0.29005129 5.9099917 -407.40656 0 405900 -407.40656 -407.40656 0.99827511 1.9346744 0.28643886 0.77371205 -407.40656 0 406000 -407.40656 -407.40656 -0.056867758 -0.16189099 -0.29884512 0.29013283 -407.40656 0 406100 -407.40656 -407.40656 -0.031858982 0.016522761 0.002967144 -0.11506685 -407.40656 0 406200 -407.40656 -407.40656 -0.0029571348 -0.0041419271 -0.0056310836 0.00090160632 -407.40656 0 406300 -407.40656 -407.40656 -0.0017777946 -0.0023163797 -0.00069951718 -0.002317487 -407.40656 0 406317 -407.40656 -407.40656 9.9065245e-05 0.00010302385 9.2002702e-05 0.00010216918 -407.40656 0 Loop time of 0.28288 on 1 procs for 569 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.406257831 -407.406564935 -407.406564935 Force two-norm initial, final = 0.864721 3.24634e-07 Force max component initial, final = 0.746255 8.83983e-08 Final line search alpha, max atom move = 1 8.83983e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.227 | 0.227 | 0.227 | 0.0 | 80.24 Neigh | 0.0079925 | 0.0079925 | 0.0079925 | 0.0 | 2.83 Comm | 0.011636 | 0.011636 | 0.011636 | 0.0 | 4.11 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.04 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.19 Other | | 0.03561 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406317 -407.32591 -407.32591 -374.39319 -846.90401 -443.2402 166.96464 -407.32591 0 406400 -407.3262 -407.3262 1.5832372 -0.11518187 2.2394084 2.625485 -407.3262 0 406500 -407.3262 -407.3262 0.073012154 -0.098647137 0.64384856 -0.32616496 -407.3262 0 406600 -407.3262 -407.3262 0.069645317 -0.058447561 0.098739557 0.16864395 -407.3262 0 406700 -407.3262 -407.3262 0.025910555 0.022002159 0.020522855 0.03520665 -407.3262 0 406800 -407.3262 -407.3262 0.0010097997 -0.0068577474 0.0032508322 0.0066363144 -407.3262 0 406900 -407.3262 -407.3262 5.0195951e-05 -4.7084625e-05 9.3934196e-05 0.00010373828 -407.3262 0 406933 -407.3262 -407.3262 -2.7993449e-05 -0.00030478087 0.00027922408 -5.8423561e-05 -407.3262 0 Loop time of 0.277771 on 1 procs for 616 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.325914969 -407.326203541 -407.326203541 Force two-norm initial, final = 0.833484 3.64823e-07 Force max component initial, final = 0.726385 2.61447e-07 Final line search alpha, max atom move = 1 2.61447e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22573 | 0.22573 | 0.22573 | 0.0 | 81.26 Neigh | 0.0055623 | 0.0055623 | 0.0055623 | 0.0 | 2.00 Comm | 0.011198 | 0.011198 | 0.011198 | 0.0 | 4.03 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.17 Other | | 0.03468 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 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 : 406933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406933 -407.25458 -407.25458 -286.65965 -707.90582 -347.75634 195.68322 -407.25458 0 407000 -407.25486 -407.25486 -9.9315185 -28.452685 -9.981805 8.6399343 -407.25486 0 407100 -407.25486 -407.25486 1.3611071 1.5816453 1.868533 0.63314291 -407.25486 0 407200 -407.25486 -407.25486 0.87885442 0.66788231 1.1558036 0.81287733 -407.25486 0 407300 -407.25486 -407.25486 -0.027664102 0.74081838 -0.66159902 -0.16221167 -407.25486 0 407400 -407.25486 -407.25486 0.010934968 0.010871743 -0.00099063888 0.0229238 -407.25486 0 407500 -407.25486 -407.25486 0.0098767128 0.011290053 0.015283333 0.003056753 -407.25486 0 407600 -407.25486 -407.25486 0.002026241 0.0026308496 -0.0017976758 0.0052455491 -407.25486 0 407700 -407.25486 -407.25486 -2.2301421e-05 -9.1969271e-05 4.2599064e-05 -1.7534055e-05 -407.25486 0 407800 -407.25486 -407.25486 -2.3393046e-09 -1.2311017e-08 9.8213733e-09 -4.52827e-09 -407.25486 0 407872 -407.25486 -407.25486 -3.7110039e-09 -7.3525137e-10 -5.557006e-09 -4.8407543e-09 -407.25486 0 Loop time of 0.433125 on 1 procs for 939 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.254581189 -407.254862589 -407.254862589 Force two-norm initial, final = 0.698787 8.1114e-12 Force max component initial, final = 0.60702 4.76448e-12 Final line search alpha, max atom move = 1 4.76448e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35281 | 0.35281 | 0.35281 | 0.0 | 81.46 Neigh | 0.0078585 | 0.0078585 | 0.0078585 | 0.0 | 1.81 Comm | 0.017198 | 0.017198 | 0.017198 | 0.0 | 3.97 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.18 Other | | 0.05434 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 407872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407872 -407.19536 -407.19536 -198.48711 -546.57716 -251.49706 202.61289 -407.19536 0 407900 -407.19559 -407.19559 0.30096416 -10.747077 2.1268517 9.5231175 -407.19559 0 408000 -407.19561 -407.19561 0.43117174 -0.89288326 1.3842206 0.80217792 -407.19561 0 408100 -407.19561 -407.19561 -0.057408413 -0.10035884 -0.024371067 -0.047495327 -407.19561 0 408200 -407.19561 -407.19561 -0.050645225 -0.026611656 -0.12315763 -0.0021663918 -407.19561 0 408244 -407.19561 -407.19561 0.012655466 0.0019907116 0.0059416586 0.030034027 -407.19561 0 Loop time of 0.177596 on 1 procs for 372 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 = -407.195358316 -407.195605684 -407.195605684 Force two-norm initial, final = 0.546993 2.6441e-05 Force max component initial, final = 0.4686 2.57419e-05 Final line search alpha, max atom move = 1 2.57419e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13865 | 0.13865 | 0.13865 | 0.0 | 78.07 Neigh | 0.010358 | 0.010358 | 0.010358 | 0.0 | 5.83 Comm | 0.0073297 | 0.0073297 | 0.0073297 | 0.0 | 4.13 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.04 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.17 Other | | 0.02088 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408244 -407.15155 -407.15155 -107.66593 -361.659 -154.89188 193.5531 -407.15155 0 408300 -407.15174 -407.15174 -11.61025 -9.1699295 -3.1518405 -22.50898 -407.15174 0 408400 -407.15175 -407.15175 -0.46131675 0.0052885864 -1.0601495 -0.3290893 -407.15175 0 408500 -407.15175 -407.15175 -0.021661802 0.14188922 -0.12232174 -0.084552883 -407.15175 0 408600 -407.15175 -407.15175 0.045336903 -0.096657573 0.15853426 0.074134024 -407.15175 0 408700 -407.15175 -407.15175 9.5619975e-05 0.0013458748 -0.00079309181 -0.00026592311 -407.15175 0 408800 -407.15175 -407.15175 -1.1358501e-05 -7.6851108e-06 -9.622925e-06 -1.6767468e-05 -407.15175 0 408900 -407.15175 -407.15175 -2.5753163e-05 -2.6887547e-05 -2.4134279e-05 -2.6237664e-05 -407.15175 0 408929 -407.15175 -407.15175 -6.6677583e-08 -9.1292273e-08 6.3228453e-08 -1.7196893e-07 -407.15175 0 Loop time of 0.298538 on 1 procs for 685 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.15155012 -407.151746542 -407.151746542 Force two-norm initial, final = 0.379443 7.75159e-10 Force max component initial, final = 0.310028 2.0097e-10 Final line search alpha, max atom move = 1 2.0097e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24179 | 0.24179 | 0.24179 | 0.0 | 80.99 Neigh | 0.0074284 | 0.0074284 | 0.0074284 | 0.0 | 2.49 Comm | 0.012104 | 0.012104 | 0.012104 | 0.0 | 4.05 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.04 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.18 Other | | 0.03655 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 408929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408929 -407.12605 -407.12605 -41.536848 -186.96991 -76.454534 138.8139 -407.12605 0 409000 -407.12616 -407.12616 6.4185228 -1.1115913 10.146171 10.220989 -407.12616 0 409100 -407.12616 -407.12616 1.0515593 2.2976601 1.7491205 -0.89210271 -407.12616 0 409200 -407.12616 -407.12616 0.65672665 -0.62560729 1.4305605 1.1652267 -407.12616 0 409300 -407.12616 -407.12616 0.59569277 0.3614601 0.5955533 0.8300649 -407.12616 0 409400 -407.12616 -407.12616 -0.00079805697 0.0015892582 -0.0062288578 0.0022454287 -407.12616 0 409418 -407.12616 -407.12616 -0.0014912902 -0.01441807 0.01993896 -0.0099947606 -407.12616 0 Loop time of 0.217368 on 1 procs for 489 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.126053764 -407.126159651 -407.126159651 Force two-norm initial, final = 0.213779 2.28207e-05 Force max component initial, final = 0.16027 1.70916e-05 Final line search alpha, max atom move = 1 1.70916e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17518 | 0.17518 | 0.17518 | 0.0 | 80.59 Neigh | 0.0059392 | 0.0059392 | 0.0059392 | 0.0 | 2.73 Comm | 0.0088167 | 0.0088167 | 0.0088167 | 0.0 | 4.06 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.19 Other | | 0.02693 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409418 -407.12022 -407.12022 -6.0284838 -39.543902 -16.619642 38.078093 -407.12022 0 409500 -407.12025 -407.12025 7.6936369 7.7165026 9.8068103 5.5575976 -407.12025 0 409600 -407.12025 -407.12025 -2.0540149 -3.1041767 -2.5928851 -0.46498279 -407.12025 0 409700 -407.12025 -407.12025 -0.042523998 -0.6141349 0.48743591 -0.00087300447 -407.12025 0 409800 -407.12025 -407.12025 -0.027658021 -0.047813798 -0.015887196 -0.019273069 -407.12025 0 409883 -407.12025 -407.12025 -0.00087209252 7.870721e-05 -0.00030659801 -0.0023883868 -407.12025 0 Loop time of 0.199048 on 1 procs for 465 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.12022471 -407.120251512 -407.120251512 Force two-norm initial, final = 0.0532699 2.92623e-06 Force max component initial, final = 0.0338966 2.04726e-06 Final line search alpha, max atom move = 1 2.04726e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16213 | 0.16213 | 0.16213 | 0.0 | 81.45 Neigh | 0.0039682 | 0.0039682 | 0.0039682 | 0.0 | 1.99 Comm | 0.0080216 | 0.0080216 | 0.0080216 | 0.0 | 4.03 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.04 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.17 Other | | 0.0245 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9343 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9343 Ave neighs/atom = 80.5431 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 : 409883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409883 -407.13411 -407.13411 20.055134 93.838563 38.813139 -72.486301 -407.13411 0 409900 -407.13415 -407.13415 -3.8772725 -3.6652667 2.7690657 -10.735616 -407.13415 0 410000 -407.13416 -407.13416 -0.65222867 -0.41784225 -0.87432804 -0.66451571 -407.13416 0 410100 -407.13416 -407.13416 -0.073067059 -0.14624823 -0.027305551 -0.045647398 -407.13416 0 410200 -407.13416 -407.13416 -0.048899527 -0.076699667 -0.010091278 -0.059907638 -407.13416 0 410300 -407.13416 -407.13416 4.4571916e-06 -1.0564803e-05 2.9463094e-05 -5.526716e-06 -407.13416 0 410400 -407.13416 -407.13416 -1.5897821e-07 -4.7102044e-08 -3.0783281e-07 -1.2199978e-07 -407.13416 0 410432 -407.13416 -407.13416 5.8090985e-08 3.4739005e-08 7.7031801e-08 6.2502148e-08 -407.13416 0 Loop time of 0.246653 on 1 procs for 549 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.134110427 -407.134155879 -407.134155879 Force two-norm initial, final = 0.110397 9.38981e-11 Force max component initial, final = 0.0804374 6.60309e-11 Final line search alpha, max atom move = 1 6.60309e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20205 | 0.20205 | 0.20205 | 0.0 | 81.92 Neigh | 0.0035305 | 0.0035305 | 0.0035305 | 0.0 | 1.43 Comm | 0.0098076 | 0.0098076 | 0.0098076 | 0.0 | 3.98 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.06 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.18 Other | | 0.03069 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 410432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410432 -407.16718 -407.16718 70.591834 251.84163 106.40877 -146.47489 -407.16718 0 410500 -407.1673 -407.1673 2.2880048 -1.0508186 6.9835147 0.93131825 -407.1673 0 410600 -407.1673 -407.1673 -0.054081242 0.051653808 -0.053111693 -0.16078584 -407.1673 0 410700 -407.1673 -407.1673 -0.048483278 0.10684247 -0.072930131 -0.17936217 -407.1673 0 410800 -407.1673 -407.1673 -0.014432323 0.22294973 0.05957248 -0.32581918 -407.1673 0 410900 -407.1673 -407.1673 -0.00018242006 0.005955888 -0.0043119127 -0.0021912355 -407.1673 0 411000 -407.1673 -407.1673 -0.00037317121 0.0001689781 6.2609875e-06 -0.0012947527 -407.1673 0 411098 -407.1673 -407.1673 -1.692371e-06 1.2905833e-06 2.9130559e-05 -3.5498255e-05 -407.1673 0 Loop time of 0.311577 on 1 procs for 666 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.167178545 -407.167301663 -407.167301663 Force two-norm initial, final = 0.269398 4.11435e-08 Force max component initial, final = 0.215877 3.04326e-08 Final line search alpha, max atom move = 1 3.04326e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25373 | 0.25373 | 0.25373 | 0.0 | 81.44 Neigh | 0.0050402 | 0.0050402 | 0.0050402 | 0.0 | 1.62 Comm | 0.012577 | 0.012577 | 0.012577 | 0.0 | 4.04 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.18 Other | | 0.03956 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 411098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411098 -407.21745 -407.21745 154.68954 433.66124 193.28395 -162.87657 -407.21745 0 411100 -407.2175 -407.2175 -36.766161 -38.426773 -63.249619 -8.6220904 -407.2175 0 411200 -407.21763 -407.21763 -0.46815583 0.10955454 -0.62006694 -0.89395509 -407.21763 0 411300 -407.21763 -407.21763 -0.014052396 0.04129988 0.048032035 -0.1314891 -407.21763 0 411400 -407.21763 -407.21763 0.00091997976 0.00096785542 0.00065136752 0.0011407163 -407.21763 0 411479 -407.21763 -407.21763 -5.2104976e-05 -0.00022122104 0.00012202018 -5.7114062e-05 -407.21763 0 Loop time of 0.18171 on 1 procs for 381 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.217446372 -407.21762654 -407.21762654 Force two-norm initial, final = 0.433188 2.23918e-07 Force max component initial, final = 0.371743 1.89615e-07 Final line search alpha, max atom move = 1 1.89615e-07 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14725 | 0.14725 | 0.14725 | 0.0 | 81.04 Neigh | 0.0039945 | 0.0039945 | 0.0039945 | 0.0 | 2.20 Comm | 0.0073142 | 0.0073142 | 0.0073142 | 0.0 | 4.03 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.18 Other | | 0.02275 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 411479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411479 -407.28167 -407.28167 248.77582 608.7464 290.9453 -153.36425 -407.28167 0 411500 -407.28187 -407.28187 -6.0137697 5.005693 -21.624128 -1.4228745 -407.28187 0 411600 -407.28188 -407.28188 0.4966494 1.152326 0.74704949 -0.4094273 -407.28188 0 411700 -407.28188 -407.28188 0.20710478 -0.13446486 0.13920627 0.61657292 -407.28188 0 411800 -407.28188 -407.28188 0.22183104 0.35186524 0.22435002 0.089277867 -407.28188 0 411900 -407.28188 -407.28188 0.046907239 0.12566269 0.0069534382 0.0081055842 -407.28188 0 412000 -407.28188 -407.28188 0.12041805 0.18676347 0.09375852 0.080732162 -407.28188 0 412100 -407.28188 -407.28188 0.0089084215 -0.0030064158 0.052741156 -0.023009476 -407.28188 0 412200 -407.28188 -407.28188 -0.066896589 -0.1906087 0.032891779 -0.042972844 -407.28188 0 412278 -407.28188 -407.28188 -0.012775874 -0.00021918936 -0.014821005 -0.023287427 -407.28188 0 Loop time of 0.350227 on 1 procs for 799 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.281667605 -407.28187788 -407.28187788 Force two-norm initial, final = 0.595214 2.42599e-05 Force max component initial, final = 0.521875 1.99704e-05 Final line search alpha, max atom move = 1 1.99704e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28771 | 0.28771 | 0.28771 | 0.0 | 82.15 Neigh | 0.0043895 | 0.0043895 | 0.0043895 | 0.0 | 1.25 Comm | 0.013907 | 0.013907 | 0.013907 | 0.0 | 3.97 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.04 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.17 Other | | 0.04347 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 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 : 412278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412278 -407.35663 -407.35663 337.77055 760.31584 387.28494 -134.28913 -407.35663 0 412300 -407.35685 -407.35685 -3.1942613 -3.6247104 -0.98642022 -4.9716534 -407.35685 0 412400 -407.35686 -407.35686 -0.38840772 -0.61511147 -0.49980873 -0.050302958 -407.35686 0 412500 -407.35686 -407.35686 0.32273839 0.14915205 0.47406619 0.34499692 -407.35686 0 412600 -407.35686 -407.35686 0.14802714 0.045262054 0.20631087 0.1925085 -407.35686 0 412700 -407.35686 -407.35686 -0.0014952063 -0.011766029 -0.0033563707 0.010636781 -407.35686 0 412800 -407.35686 -407.35686 0.0046899019 0.01247521 0.001881128 -0.00028663213 -407.35686 0 412900 -407.35686 -407.35686 -0.0011883399 -0.0027124596 -0.00032946773 -0.00052309236 -407.35686 0 413000 -407.35686 -407.35686 -0.00045529892 -0.00055358029 -0.00032677288 -0.0004855436 -407.35686 0 413091 -407.35686 -407.35686 2.2410666e-08 -3.6588183e-08 5.9888177e-09 9.7831364e-08 -407.35686 0 Loop time of 0.357049 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.356625031 -407.35685526 -407.35685526 Force two-norm initial, final = 0.741946 5.07725e-10 Force max component initial, final = 0.651916 1.06215e-10 Final line search alpha, max atom move = 1 1.06215e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29494 | 0.29494 | 0.29494 | 0.0 | 82.60 Neigh | 0.0032365 | 0.0032365 | 0.0032365 | 0.0 | 0.91 Comm | 0.013954 | 0.013954 | 0.013954 | 0.0 | 3.91 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.04 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.19 Other | | 0.04411 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 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 : 413091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413091 -407.43944 -407.43944 412.24754 874.50009 471.25458 -109.01207 -407.43944 0 413100 -407.43967 -407.43967 -4.6743856 -0.3209942 3.731083 -17.433245 -407.43967 0 413200 -407.43968 -407.43968 -0.53416912 -0.59514394 -0.38596327 -0.62140016 -407.43968 0 413300 -407.43968 -407.43968 0.1423864 1.5441155 0.62586002 -1.7428164 -407.43968 0 413400 -407.43968 -407.43968 0.00069029955 0.0026211855 0.002195813 -0.0027460999 -407.43968 0 413500 -407.43968 -407.43968 -7.253227e-06 -0.00015711792 -6.3370105e-05 0.00019872834 -407.43968 0 413600 -407.43968 -407.43968 3.413047e-08 2.1957972e-08 3.5104023e-08 4.5329415e-08 -407.43968 0 413700 -407.43968 -407.43968 -1.0454225e-08 -2.6093901e-08 -4.840756e-09 -4.2801814e-10 -407.43968 0 413800 -407.43968 -407.43968 4.5919856e-09 1.1361886e-09 4.94442e-09 7.6953481e-09 -407.43968 0 413851 -407.43968 -407.43968 6.7249123e-10 2.0424999e-09 -1.9755679e-09 1.9505416e-09 -407.43968 0 Loop time of 0.332443 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.439437932 -407.439677435 -407.439677435 Force two-norm initial, final = 0.85783 3.49412e-12 Force max component initial, final = 0.749986 1.75148e-12 Final line search alpha, max atom move = 1 1.75148e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27326 | 0.27326 | 0.27326 | 0.0 | 82.20 Neigh | 0.0029862 | 0.0029862 | 0.0029862 | 0.0 | 0.90 Comm | 0.013248 | 0.013248 | 0.013248 | 0.0 | 3.99 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.04 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.19 Other | | 0.0422 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 413851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413851 -407.52509 -407.52509 364.95492 804.25452 453.1758 -162.56555 -407.52509 0 413900 -407.5254 -407.5254 -8.3395748 -11.847279 -0.59044558 -12.581 -407.5254 0 414000 -407.5254 -407.5254 0.44654136 -0.14339504 1.0111124 0.47190669 -407.5254 0 414100 -407.5254 -407.5254 -0.026846852 -0.050154203 0.061691445 -0.092077798 -407.5254 0 414200 -407.5254 -407.5254 -0.053592273 -0.042416521 -0.084102387 -0.034257911 -407.5254 0 414278 -407.5254 -407.5254 -0.00085790409 -0.0021526676 -0.00067268242 0.00025163778 -407.5254 0 Loop time of 0.194926 on 1 procs for 427 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.525091956 -407.525402501 -407.525402501 Force two-norm initial, final = 0.805749 1.96622e-06 Force max component initial, final = 0.689936 1.84646e-06 Final line search alpha, max atom move = 1 1.84646e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1558 | 0.1558 | 0.1558 | 0.0 | 79.93 Neigh | 0.0062418 | 0.0062418 | 0.0062418 | 0.0 | 3.20 Comm | 0.008039 | 0.008039 | 0.008039 | 0.0 | 4.12 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.18 Other | | 0.02443 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414278 -407.60207 -407.60207 210.26392 602.28752 304.26508 -275.76085 -407.60207 0 414300 -407.6025 -407.6025 -1.4597776 -19.468065 -17.972813 33.061546 -407.6025 0 414400 -407.60253 -407.60253 -1.3580322 -0.44574999 -2.6680983 -0.96024836 -407.60253 0 414500 -407.60253 -407.60253 -0.35017491 -0.23481741 -0.91690179 0.10119448 -407.60253 0 414600 -407.60253 -407.60253 0.27078199 0.21138504 0.50292122 0.09803972 -407.60253 0 414700 -407.60253 -407.60253 -0.0060147392 -1.2308709e-05 -0.026300619 0.0082687099 -407.60253 0 414800 -407.60253 -407.60253 -0.00097992262 0.0019528377 -0.00062420977 -0.0042683958 -407.60253 0 414900 -407.60253 -407.60253 -0.0032992973 -0.001628741 -0.010475306 0.0022061555 -407.60253 0 415000 -407.60253 -407.60253 0.00035427131 0.00033534766 0.00034999261 0.00037747365 -407.60253 0 415004 -407.60253 -407.60253 0.0041124323 0.0037199468 0.0038660973 0.0047512529 -407.60253 0 Loop time of 0.332763 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.602065661 -407.602533472 -407.602533472 Force two-norm initial, final = 0.630205 6.1696e-06 Force max component initial, final = 0.516808 4.0784e-06 Final line search alpha, max atom move = 1 4.0784e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25893 | 0.25893 | 0.25893 | 0.0 | 77.81 Neigh | 0.018242 | 0.018242 | 0.018242 | 0.0 | 5.48 Comm | 0.014205 | 0.014205 | 0.014205 | 0.0 | 4.27 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.05 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.18 Other | | 0.04063 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415004 -407.65616 -407.65616 165.90961 619.67477 138.61685 -260.56279 -407.65616 0 415100 -407.65659 -407.65659 -2.5268851 -4.5004228 -0.52801621 -2.5522163 -407.65659 0 415200 -407.65659 -407.65659 -0.23660224 -0.02086082 -0.17899117 -0.50995473 -407.65659 0 415300 -407.65659 -407.65659 -0.059129445 -0.022553798 -8.1227168e-05 -0.15475331 -407.65659 0 415400 -407.65659 -407.65659 -0.043777392 -0.46437799 0.22745109 0.10559471 -407.65659 0 415500 -407.65659 -407.65659 -0.0082414107 -0.092016074 -0.030193209 0.09748505 -407.65659 0 415600 -407.65659 -407.65659 0.0023582118 -0.0027666045 0.0071830775 0.0026581623 -407.65659 0 415700 -407.65659 -407.65659 0.0003560843 0.0012849644 -0.0013738655 0.0011571539 -407.65659 0 415800 -407.65659 -407.65659 3.3001706e-08 -2.6174583e-07 1.0944099e-07 2.5130995e-07 -407.65659 0 415817 -407.65659 -407.65659 7.7434405e-09 4.6435231e-07 -4.5278943e-07 1.1667442e-08 -407.65659 0 Loop time of 0.368977 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.656157598 -407.656590723 -407.656590723 Force two-norm initial, final = 0.593285 7.22502e-10 Force max component initial, final = 0.531806 3.98404e-10 Final line search alpha, max atom move = 1 3.98404e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29921 | 0.29921 | 0.29921 | 0.0 | 81.09 Neigh | 0.0070925 | 0.0070925 | 0.0070925 | 0.0 | 1.92 Comm | 0.015081 | 0.015081 | 0.015081 | 0.0 | 4.09 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.04 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.19 Other | | 0.04673 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415817 -407.67987 -407.67987 283.22127 888.5268 38.146946 -77.009921 -407.67987 0 415900 -407.6802 -407.6802 0.25424413 5.647905 -4.5245099 -0.36066269 -407.6802 0 416000 -407.6802 -407.6802 -1.2384782 -2.0529581 -0.40671004 -1.2557666 -407.6802 0 416100 -407.6802 -407.6802 0.35551714 0.099537283 0.60855829 0.35845583 -407.6802 0 416200 -407.6802 -407.6802 0.11322662 -0.067038144 0.17892875 0.22778925 -407.6802 0 416216 -407.6802 -407.6802 -0.032418377 -0.036867817 -0.0188672 -0.041520115 -407.6802 0 Loop time of 0.194448 on 1 procs for 399 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679870629 -407.68020475 -407.68020475 Force two-norm initial, final = 0.767437 5.60775e-05 Force max component initial, final = 0.76262 3.56486e-05 Final line search alpha, max atom move = 1 3.56486e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14825 | 0.14825 | 0.14825 | 0.0 | 76.24 Neigh | 0.014151 | 0.014151 | 0.014151 | 0.0 | 7.28 Comm | 0.0082977 | 0.0082977 | 0.0082977 | 0.0 | 4.27 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.04 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.18 Other | | 0.02331 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416216 -407.67953 -407.67953 301.42387 847.08962 13.768507 43.413468 -407.67953 0 416300 -407.67975 -407.67975 -0.44661484 -0.45499984 -2.5100421 1.6251974 -407.67975 0 416400 -407.67975 -407.67975 -0.48705388 -0.18085399 -0.895752 -0.38455565 -407.67975 0 416500 -407.67975 -407.67975 -0.67491667 -1.319043 -0.43603123 -0.26967582 -407.67975 0 416600 -407.67975 -407.67975 -0.029842456 0.1118077 -0.15523179 -0.046103277 -407.67975 0 416700 -407.67975 -407.67975 -0.0018294695 0.057715367 -0.021702899 -0.041500877 -407.67975 0 416779 -407.67975 -407.67975 0.0027547537 -0.00010702509 0.0083951655 -2.3879392e-05 -407.67975 0 Loop time of 0.243869 on 1 procs for 563 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679534428 -407.679749081 -407.679749081 Force two-norm initial, final = 0.728614 7.32379e-06 Force max component initial, final = 0.727194 7.20985e-06 Final line search alpha, max atom move = 1 7.20985e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19882 | 0.19882 | 0.19882 | 0.0 | 81.53 Neigh | 0.0041647 | 0.0041647 | 0.0041647 | 0.0 | 1.71 Comm | 0.009799 | 0.009799 | 0.009799 | 0.0 | 4.02 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.19 Other | | 0.03055 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 416779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416779 -407.67588 -407.67588 112.19784 333.97592 18.535129 -15.91753 -407.67588 0 416800 -407.67595 -407.67595 -16.681716 -8.2092462 -16.44301 -25.392892 -407.67595 0 416900 -407.67597 -407.67597 -2.0187755 -4.1007698 -2.3763046 0.42074799 -407.67597 0 417000 -407.67597 -407.67597 -0.2233435 -0.69430242 0.10339526 -0.079123336 -407.67597 0 417100 -407.67597 -407.67597 -0.0004849736 -0.00014512133 -0.00058328879 -0.00072651066 -407.67597 0 417200 -407.67597 -407.67597 3.8081484e-05 1.7023733e-05 6.6194352e-05 3.1026367e-05 -407.67597 0 417300 -407.67597 -407.67597 -6.2868971e-10 -1.6986965e-09 1.7733918e-09 -1.9607645e-09 -407.67597 0 Loop time of 0.245987 on 1 procs for 521 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.67587517 -407.675968348 -407.675968348 Force two-norm initial, final = 0.288519 5.80928e-12 Force max component initial, final = 0.286771 1.68385e-12 Final line search alpha, max atom move = 1 1.68385e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19402 | 0.19402 | 0.19402 | 0.0 | 78.87 Neigh | 0.010329 | 0.010329 | 0.010329 | 0.0 | 4.20 Comm | 0.010253 | 0.010253 | 0.010253 | 0.0 | 4.17 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.19 Other | | 0.03084 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417300 -407.68354 -407.68354 -146.92498 -342.23667 48.829344 -147.36763 -407.68354 0 417400 -407.68369 -407.68369 -1.0537632 -0.49777886 -3.2417124 0.57820176 -407.68369 0 417500 -407.68369 -407.68369 0.0079095778 0.052278828 0.13346624 -0.16201633 -407.68369 0 417600 -407.68369 -407.68369 -0.17740173 -0.32576237 -0.11206958 -0.094373235 -407.68369 0 417700 -407.68369 -407.68369 0.0011014276 0.0012119647 0.00095029084 0.0011420272 -407.68369 0 417800 -407.68369 -407.68369 -8.7012915e-08 -1.5778473e-07 -5.6965392e-08 -4.628862e-08 -407.68369 0 417900 -407.68369 -407.68369 2.5451683e-09 5.4829176e-09 -7.5952563e-10 2.912113e-09 -407.68369 0 417946 -407.68369 -407.68369 -9.299158e-10 -4.5557673e-09 -4.0032199e-10 2.1663419e-09 -407.68369 0 Loop time of 0.282233 on 1 procs for 646 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.683543455 -407.683691339 -407.683691339 Force two-norm initial, final = 0.324392 4.74766e-12 Force max component initial, final = 0.293889 3.9124e-12 Final line search alpha, max atom move = 1 3.9124e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22722 | 0.22722 | 0.22722 | 0.0 | 80.51 Neigh | 0.0076909 | 0.0076909 | 0.0076909 | 0.0 | 2.73 Comm | 0.011583 | 0.011583 | 0.011583 | 0.0 | 4.10 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.19 Other | | 0.03511 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417946 -407.69047 -407.69047 -337.8289 -882.08041 74.035265 -205.44156 -407.69047 0 418000 -407.69081 -407.69081 -3.0268488 1.3415521 -14.918959 4.4968604 -407.69081 0 418100 -407.69082 -407.69082 0.072945292 2.0917958 -1.3535829 -0.519377 -407.69082 0 418200 -407.69082 -407.69082 -0.0036382911 0.0082691212 -0.02695913 0.0077751359 -407.69082 0 418300 -407.69082 -407.69082 -3.8347626e-05 -4.2208276e-05 -2.4566241e-05 -4.826836e-05 -407.69082 0 418400 -407.69082 -407.69082 4.8300997e-09 1.9732099e-07 -1.9030313e-07 7.4724402e-09 -407.69082 0 418444 -407.69082 -407.69082 -2.2166651e-10 1.2404115e-09 1.2978116e-09 -3.2032227e-09 -407.69082 0 Loop time of 0.239799 on 1 procs for 498 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.69046614 -407.690820278 -407.690820278 Force two-norm initial, final = 0.78132 6.53543e-12 Force max component initial, final = 0.757373 2.74965e-12 Final line search alpha, max atom move = 1 2.74965e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19157 | 0.19157 | 0.19157 | 0.0 | 79.89 Neigh | 0.0068243 | 0.0068243 | 0.0068243 | 0.0 | 2.85 Comm | 0.0099084 | 0.0099084 | 0.0099084 | 0.0 | 4.13 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.19 Other | | 0.03096 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 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 : 418444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418444 -407.67564 -407.67564 -286.50378 -909.55465 84.539353 -34.496047 -407.67564 0 418500 -407.67603 -407.67603 -8.6112656 -4.721346 -2.9050075 -18.207443 -407.67603 0 418600 -407.67604 -407.67604 1.2395199 5.1170517 -4.7763541 3.3778621 -407.67604 0 418700 -407.67605 -407.67605 0.8544145 0.49684329 -0.15450057 2.2209008 -407.67605 0 418800 -407.67605 -407.67605 0.14288202 -0.49694151 -0.3959007 1.3214883 -407.67605 0 418900 -407.67605 -407.67605 -0.17719974 -0.20513729 -0.10770168 -0.21876023 -407.67605 0 419000 -407.67605 -407.67605 -0.014589163 -0.011100574 -0.011705447 -0.020961467 -407.67605 0 419011 -407.67605 -407.67605 0.019390638 0.017073523 0.022667796 0.018430594 -407.67605 0 Loop time of 0.260802 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.675635209 -407.676046505 -407.676046505 Force two-norm initial, final = 0.78647 3.18096e-05 Force max component initial, final = 0.78077 1.94495e-05 Final line search alpha, max atom move = 1 1.94495e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20538 | 0.20538 | 0.20538 | 0.0 | 78.75 Neigh | 0.0082104 | 0.0082104 | 0.0082104 | 0.0 | 3.15 Comm | 0.011334 | 0.011334 | 0.011334 | 0.0 | 4.35 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.05 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.20 Other | | 0.03523 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 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 : 419011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419011 -407.63087 -407.63087 -112.06315 -597.24076 26.377768 234.67356 -407.63087 0 419100 -407.63141 -407.63141 0.20150214 -0.58429747 -0.61252832 1.8013322 -407.63141 0 419200 -407.63141 -407.63141 1.1666879 1.0184393 1.0609193 1.4207051 -407.63141 0 419300 -407.63142 -407.63142 -0.01061683 -0.32758758 0.075758137 0.21997895 -407.63142 0 419400 -407.63142 -407.63142 0.0002591939 -0.0047788641 -0.0031507929 0.0087072386 -407.63142 0 419449 -407.63142 -407.63142 -1.8754674e-06 2.9309305e-05 1.8145754e-05 -5.3081461e-05 -407.63142 0 Loop time of 0.20513 on 1 procs for 438 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.630869696 -407.631415569 -407.631415569 Force two-norm initial, final = 0.557686 5.92984e-08 Force max component initial, final = 0.512581 4.55465e-08 Final line search alpha, max atom move = 1 4.55465e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15569 | 0.15569 | 0.15569 | 0.0 | 75.90 Neigh | 0.013008 | 0.013008 | 0.013008 | 0.0 | 6.34 Comm | 0.0094473 | 0.0094473 | 0.0094473 | 0.0 | 4.61 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.19 Other | | 0.02652 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419449 -407.59093 -407.59093 -184.62039 95.872485 -752.95704 103.22338 -407.59093 0 419500 -407.59115 -407.59115 -6.4129536 2.7556617 -12.033855 -9.9606674 -407.59115 0 419600 -407.59115 -407.59115 0.074762983 0.69739528 -0.30065671 -0.17244962 -407.59115 0 419700 -407.59115 -407.59115 -0.17842824 -0.037193566 -0.25484133 -0.24324984 -407.59115 0 419800 -407.59115 -407.59115 0.06360302 -0.018236371 0.034765894 0.17427954 -407.59115 0 419895 -407.59115 -407.59115 -0.0039952998 -0.07585009 0.027758387 0.036105803 -407.59115 0 Loop time of 0.207158 on 1 procs for 446 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.590929538 -407.591149591 -407.591149591 Force two-norm initial, final = 0.657987 7.94878e-05 Force max component initial, final = 0.646186 6.50709e-05 Final line search alpha, max atom move = 1 6.50709e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16615 | 0.16615 | 0.16615 | 0.0 | 80.21 Neigh | 0.0050781 | 0.0050781 | 0.0050781 | 0.0 | 2.45 Comm | 0.0086148 | 0.0086148 | 0.0086148 | 0.0 | 4.16 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.19 Other | | 0.02684 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 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 : 419895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419895 -407.50849 -407.50849 -288.82699 -747.39959 -348.58488 229.5035 -407.50849 0 419900 -407.50867 -407.50867 -88.18305 -133.64371 -146.49804 15.592604 -407.50867 0 420000 -407.50893 -407.50893 7.6118656 14.867905 -1.7538068 9.7214989 -407.50893 0 420100 -407.50893 -407.50893 -0.0019190815 0.048269357 0.0090833686 -0.06310997 -407.50893 0 420200 -407.50893 -407.50893 0.03538986 0.054609645 0.023622071 0.027937863 -407.50893 0 420237 -407.50893 -407.50893 -0.0012411059 -0.0019989386 -0.00062947859 -0.0010949004 -407.50893 0 Loop time of 0.163856 on 1 procs for 342 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.508492058 -407.508932397 -407.508932397 Force two-norm initial, final = 0.738032 2.70632e-06 Force max component initial, final = 0.641321 1.71555e-06 Final line search alpha, max atom move = 1 1.71555e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12695 | 0.12695 | 0.12695 | 0.0 | 77.47 Neigh | 0.0091023 | 0.0091023 | 0.0091023 | 0.0 | 5.56 Comm | 0.0075383 | 0.0075383 | 0.0075383 | 0.0 | 4.60 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.05 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.17 Other | | 0.01991 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420237 -407.41892 -407.41892 -387.84548 -888.85561 -457.97806 183.29722 -407.41892 0 420300 -407.41928 -407.41928 -1.4706202 -1.4078996 1.6223259 -4.6262869 -407.41928 0 420400 -407.41928 -407.41928 0.20529858 0.18101657 0.13164502 0.30323414 -407.41928 0 420500 -407.41928 -407.41928 0.0057666936 -0.023635824 -0.064219182 0.10515509 -407.41928 0 420600 -407.41928 -407.41928 -0.11449315 -0.058850791 -0.14600015 -0.1386285 -407.41928 0 420700 -407.41928 -407.41928 0.0032291305 -0.013986328 0.0062894984 0.017384221 -407.41928 0 420800 -407.41928 -407.41928 0.0072495708 0.010805596 -0.00011041516 0.011053532 -407.41928 0 420801 -407.41928 -407.41928 -0.00014878337 0.0010103851 -0.0002362956 -0.0012204396 -407.41928 0 Loop time of 0.28297 on 1 procs for 564 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.418919965 -407.419283401 -407.419283401 Force two-norm initial, final = 0.87383 1.99304e-06 Force max component initial, final = 0.762558 1.04651e-06 Final line search alpha, max atom move = 1 1.04651e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22499 | 0.22499 | 0.22499 | 0.0 | 79.51 Neigh | 0.0094178 | 0.0094178 | 0.0094178 | 0.0 | 3.33 Comm | 0.011816 | 0.011816 | 0.011816 | 0.0 | 4.18 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.04 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.19 Other | | 0.0361 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 420801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420801 -407.33316 -407.33316 -382.00251 -887.43566 -451.72979 193.15794 -407.33316 0 420900 -407.33351 -407.33351 -0.56155725 0.43580763 -0.96233761 -1.1581418 -407.33351 0 421000 -407.33351 -407.33351 -0.22881969 0.63792404 -0.42275775 -0.90162536 -407.33351 0 421100 -407.33351 -407.33351 -0.0043025977 -0.062935337 -0.00039253825 0.050420082 -407.33351 0 421200 -407.33351 -407.33351 -0.0045867225 -0.0023249199 -0.0055709677 -0.0058642799 -407.33351 0 421300 -407.33351 -407.33351 6.8872725e-06 3.6270379e-05 2.3395516e-06 -1.7948113e-05 -407.33351 0 421400 -407.33351 -407.33351 8.4938174e-07 4.9196487e-07 6.7688961e-07 1.3792907e-06 -407.33351 0 421417 -407.33351 -407.33351 -1.601589e-07 -3.2367964e-07 -5.3487511e-07 3.7807806e-07 -407.33351 0 Loop time of 0.295011 on 1 procs for 616 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.333157215 -407.333511424 -407.333511424 Force two-norm initial, final = 0.871617 1.04168e-09 Force max component initial, final = 0.761147 4.58678e-10 Final line search alpha, max atom move = 1 4.58678e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23751 | 0.23751 | 0.23751 | 0.0 | 80.51 Neigh | 0.008373 | 0.008373 | 0.008373 | 0.0 | 2.84 Comm | 0.011842 | 0.011842 | 0.011842 | 0.0 | 4.01 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.04 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.17 Other | | 0.03667 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 421417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421417 -407.25556 -407.25556 -292.18305 -752.6189 -359.6002 235.66995 -407.25556 0 421500 -407.25593 -407.25593 11.701268 17.941176 9.2173763 7.9452515 -407.25593 0 421600 -407.25594 -407.25594 -0.51674543 0.46962109 -1.3389911 -0.68086631 -407.25594 0 421700 -407.25594 -407.25594 -0.38915945 -0.054893277 -0.76004324 -0.35254183 -407.25594 0 421800 -407.25594 -407.25594 -0.0015190145 0.0092544445 -0.021807048 0.0079955603 -407.25594 0 421900 -407.25594 -407.25594 -8.2469326e-05 -0.00015635093 0.00016598018 -0.00025703723 -407.25594 0 422000 -407.25594 -407.25594 4.0005733e-08 4.630057e-07 8.4006624e-07 -1.1830547e-06 -407.25594 0 422011 -407.25594 -407.25594 -3.5712479e-06 -9.054173e-07 -7.4464132e-06 -2.3619131e-06 -407.25594 0 Loop time of 0.348978 on 1 procs for 594 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.255560139 -407.255935092 -407.255935092 Force two-norm initial, final = 0.74593 6.75321e-09 Force max component initial, final = 0.645356 6.38436e-09 Final line search alpha, max atom move = 1 6.38436e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27711 | 0.27711 | 0.27711 | 0.0 | 79.41 Neigh | 0.012601 | 0.012601 | 0.012601 | 0.0 | 3.61 Comm | 0.022888 | 0.022888 | 0.022888 | 0.0 | 6.56 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.15 Other | | 0.03573 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422011 -407.18914 -407.18914 -204.56178 -599.74271 -262.55356 248.61093 -407.18914 0 422100 -407.1895 -407.1895 -3.5154182 1.5009564 -4.0711234 -7.9760876 -407.1895 0 422200 -407.1895 -407.1895 -0.03750419 -0.099659915 -0.039880656 0.027028003 -407.1895 0 422300 -407.1895 -407.1895 0.063850309 0.089486003 0.068721518 0.033343406 -407.1895 0 422400 -407.1895 -407.1895 -0.021291953 -0.022091086 -0.024014354 -0.01777042 -407.1895 0 422500 -407.1895 -407.1895 -0.00019148749 -0.00019387033 -0.0001595856 -0.00022100654 -407.1895 0 422600 -407.1895 -407.1895 -4.4204326e-06 -3.876607e-07 -6.9013839e-06 -5.9722533e-06 -407.1895 0 422608 -407.1895 -407.1895 -1.0859798e-05 1.1330531e-05 -2.9649256e-05 -1.4260668e-05 -407.1895 0 Loop time of 0.40068 on 1 procs for 597 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.189144327 -407.189497161 -407.189497161 Force two-norm initial, final = 0.60409 2.9997e-08 Force max component initial, final = 0.514177 2.54171e-08 Final line search alpha, max atom move = 1 2.54171e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30942 | 0.30942 | 0.30942 | 0.0 | 77.22 Neigh | 0.021745 | 0.021745 | 0.021745 | 0.0 | 5.43 Comm | 0.032565 | 0.032565 | 0.032565 | 0.0 | 8.13 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.13 Other | | 0.03633 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9386 Ave neighs/atom = 80.9138 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422608 -407.13719 -407.13719 -114.68455 -423.18401 -164.82488 243.95524 -407.13719 0 422700 -407.13749 -407.13749 1.1380111 3.1540905 2.1195083 -1.8595655 -407.13749 0 422800 -407.13749 -407.13749 0.15938063 -0.078167145 0.24202535 0.31428369 -407.13749 0 422900 -407.13749 -407.13749 0.068471978 0.15988833 -0.068208118 0.11373572 -407.13749 0 423000 -407.13749 -407.13749 -0.012691822 0.013001214 -0.11392818 0.062851503 -407.13749 0 423100 -407.13749 -407.13749 -0.00035702522 0.0049036923 0.0027148525 -0.0086896205 -407.13749 0 423200 -407.13749 -407.13749 -0.00019141353 -0.00018301554 0.0004056922 -0.00079691725 -407.13749 0 423300 -407.13749 -407.13749 -0.0018959736 -0.0030541458 0.00012865291 -0.0027624279 -407.13749 0 423400 -407.13749 -407.13749 -1.429532e-08 1.1876626e-07 -4.5799348e-08 -1.1585287e-07 -407.13749 0 423500 -407.13749 -407.13749 3.4848899e-10 -3.44953e-09 5.3458746e-10 3.9604095e-09 -407.13749 0 423541 -407.13749 -407.13749 2.4284611e-09 4.0432103e-09 1.7365188e-10 3.0685211e-09 -407.13749 0 Loop time of 0.627776 on 1 procs for 933 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.137185401 -407.137489501 -407.137489501 Force two-norm initial, final = 0.446746 4.53157e-12 Force max component initial, final = 0.362768 3.46649e-12 Final line search alpha, max atom move = 1 3.46649e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51287 | 0.51287 | 0.51287 | 0.0 | 81.70 Neigh | 0.007549 | 0.007549 | 0.007549 | 0.0 | 1.20 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 4.20 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.13 Other | | 0.08003 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423541 -407.10281 -407.10281 -45.829193 -247.30299 -90.616475 200.43189 -407.10281 0 423600 -407.103 -407.103 2.8455189 4.071949 1.606965 2.8576426 -407.103 0 423700 -407.10301 -407.10301 -0.11737511 0.37494645 0.13909086 -0.86616263 -407.10301 0 423800 -407.10301 -407.10301 0.066403694 -0.86858422 0.64325638 0.42453892 -407.10301 0 423900 -407.10301 -407.10301 -0.0054055969 -0.0050949571 -0.0053734521 -0.0057483815 -407.10301 0 424000 -407.10301 -407.10301 8.4721504e-05 9.3322657e-05 7.7111226e-05 8.3730629e-05 -407.10301 0 424021 -407.10301 -407.10301 3.9401523e-09 6.538602e-08 -5.0198898e-08 -3.3666658e-09 -407.10301 0 Loop time of 0.239697 on 1 procs for 480 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.102805769 -407.103005745 -407.103005745 Force two-norm initial, final = 0.288938 1.76753e-10 Force max component initial, final = 0.211986 5.60545e-11 Final line search alpha, max atom move = 1 5.60545e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18985 | 0.18985 | 0.18985 | 0.0 | 79.20 Neigh | 0.0094044 | 0.0094044 | 0.0094044 | 0.0 | 3.92 Comm | 0.0098221 | 0.0098221 | 0.0098221 | 0.0 | 4.10 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.04 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.18 Other | | 0.0301 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424021 -407.08753 -407.08753 -12.038481 -99.993051 -38.916493 102.7941 -407.08753 0 424100 -407.0876 -407.0876 -1.8132599 -10.51742 8.5103323 -3.4326924 -407.0876 0 424200 -407.0876 -407.0876 -0.91172116 -0.88374854 -1.17926 -0.67215491 -407.0876 0 424300 -407.0876 -407.0876 -0.020455956 -0.029615143 -0.043326182 0.011573457 -407.0876 0 424400 -407.0876 -407.0876 -0.055617888 -0.006077879 -0.17661493 0.01583915 -407.0876 0 424500 -407.0876 -407.0876 4.7033162e-06 -0.00033118067 0.00053816091 -0.00019287029 -407.0876 0 424580 -407.0876 -407.0876 0.0001445741 0.00019312129 5.9814331e-05 0.00018078667 -407.0876 0 Loop time of 0.362947 on 1 procs for 559 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.08752963 -407.087603216 -407.087603216 Force two-norm initial, final = 0.13179 2.32733e-07 Force max component initial, final = 0.0881139 1.65549e-07 Final line search alpha, max atom move = 1 1.65549e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29222 | 0.29222 | 0.29222 | 0.0 | 80.51 Neigh | 0.0041289 | 0.0041289 | 0.0041289 | 0.0 | 1.14 Comm | 0.031082 | 0.031082 | 0.031082 | 0.0 | 8.56 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.15 Other | | 0.03487 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9343 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9343 Ave neighs/atom = 80.5431 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 : 424580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424580 -407.09138 -407.09138 4.351796 25.540366 10.900475 -23.385453 -407.09138 0 424600 -407.0914 -407.0914 2.1681995 1.8309733 1.5108719 3.1627534 -407.0914 0 424700 -407.09141 -407.09141 -0.22797039 -0.3364265 -0.52224491 0.17476023 -407.09141 0 424800 -407.09141 -407.09141 -0.46071836 -0.30152243 -0.82059348 -0.26003916 -407.09141 0 424900 -407.09141 -407.09141 -0.31344884 -0.18583945 -0.30132807 -0.45317902 -407.09141 0 425000 -407.09141 -407.09141 -1.0226612 -0.21167965 -1.5566875 -1.2996164 -407.09141 0 425100 -407.09141 -407.09141 0.076825813 0.037488933 0.10788681 0.0851017 -407.09141 0 425200 -407.09141 -407.09141 0.0021414731 0.0169762 0.0037284194 -0.0142802 -407.09141 0 425300 -407.09141 -407.09141 0.0034970773 0.014850736 0.0036655744 -0.0080250782 -407.09141 0 425400 -407.09141 -407.09141 -6.1883707e-05 -0.00011956044 0.0003229969 -0.00038908759 -407.09141 0 425443 -407.09141 -407.09141 3.5066495e-06 -2.3845018e-06 2.0274736e-06 1.0876977e-05 -407.09141 0 Loop time of 0.414553 on 1 procs for 863 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.091383137 -407.091405904 -407.091405904 Force two-norm initial, final = 0.0364383 1.4053e-08 Force max component initial, final = 0.021893 9.32378e-09 Final line search alpha, max atom move = 1 9.32378e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34012 | 0.34012 | 0.34012 | 0.0 | 82.05 Neigh | 0.0043361 | 0.0043361 | 0.0043361 | 0.0 | 1.05 Comm | 0.016255 | 0.016255 | 0.016255 | 0.0 | 3.92 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.04 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.18 Other | | 0.0529 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 425443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425443 -407.11435 -407.11435 24.737352 153.41236 57.656686 -136.85699 -407.11435 0 425500 -407.11446 -407.11446 -1.379422 -1.8362846 -2.2334624 -0.068518947 -407.11446 0 425600 -407.11446 -407.11446 0.63844994 1.4045727 0.2933219 0.21745524 -407.11446 0 425700 -407.11446 -407.11446 -0.084808251 0.038962189 -0.40219325 0.1088063 -407.11446 0 425800 -407.11446 -407.11446 0.01883237 0.049703621 -0.034669379 0.041462868 -407.11446 0 425900 -407.11446 -407.11446 -0.00025232962 -0.00030158572 -3.0207811e-05 -0.00042519533 -407.11446 0 425934 -407.11446 -407.11446 -4.0960924e-05 8.0573494e-05 -3.5023261e-07 -0.00020310603 -407.11446 0 Loop time of 0.25084 on 1 procs for 491 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.114346411 -407.114458985 -407.114458985 Force two-norm initial, final = 0.187831 1.8819e-07 Force max component initial, final = 0.131504 1.74114e-07 Final line search alpha, max atom move = 1 1.74114e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20251 | 0.20251 | 0.20251 | 0.0 | 80.73 Neigh | 0.0057569 | 0.0057569 | 0.0057569 | 0.0 | 2.30 Comm | 0.0099647 | 0.0099647 | 0.0099647 | 0.0 | 3.97 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.04 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.19 Other | | 0.03204 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 425934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425934 -407.15589 -407.15589 72.841889 308.536 116.8197 -206.83003 -407.15589 0 426000 -407.15611 -407.15611 -1.4559725 -9.2539521 7.1740815 -2.2880469 -407.15611 0 426100 -407.15612 -407.15612 0.03505338 0.13217443 0.027813133 -0.054827419 -407.15612 0 426200 -407.15612 -407.15612 0.010206684 0.0066175402 4.583041e-05 0.02395668 -407.15612 0 426300 -407.15612 -407.15612 -0.0016087359 0.0013796666 -0.012507082 0.0063012082 -407.15612 0 426400 -407.15612 -407.15612 4.2322856e-07 -8.2963185e-06 1.0671394e-05 -1.1053899e-06 -407.15612 0 426466 -407.15612 -407.15612 3.6227366e-08 -2.0200062e-07 3.6864117e-07 -5.7958449e-08 -407.15612 0 Loop time of 0.360311 on 1 procs for 532 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.155891481 -407.156117514 -407.156117514 Force two-norm initial, final = 0.33889 3.65915e-10 Force max component initial, final = 0.264475 3.16003e-10 Final line search alpha, max atom move = 1 3.16003e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29973 | 0.29973 | 0.29973 | 0.0 | 83.19 Neigh | 0.0096767 | 0.0096767 | 0.0096767 | 0.0 | 2.69 Comm | 0.012175 | 0.012175 | 0.012175 | 0.0 | 3.38 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.15 Other | | 0.03808 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426466 -407.21383 -407.21383 159.90616 489.68515 203.08224 -213.04892 -407.21383 0 426500 -407.21409 -407.21409 2.4876473 -2.0064392 2.4181768 7.0512044 -407.21409 0 426600 -407.2141 -407.2141 0.96586194 -1.9643829 5.77959 -0.91762129 -407.2141 0 426700 -407.2141 -407.2141 -0.037513291 -0.27669498 0.15297454 0.011180576 -407.2141 0 426745 -407.2141 -407.2141 -0.035655861 -0.092766205 0.070610213 -0.084811591 -407.2141 0 Loop time of 0.150273 on 1 procs for 279 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.213826337 -407.214103576 -407.214103576 Force two-norm initial, final = 0.493755 0.000126478 Force max component initial, final = 0.419765 7.95093e-05 Final line search alpha, max atom move = 1 7.95093e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11493 | 0.11493 | 0.11493 | 0.0 | 76.48 Neigh | 0.010875 | 0.010875 | 0.010875 | 0.0 | 7.24 Comm | 0.0062828 | 0.0062828 | 0.0062828 | 0.0 | 4.18 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.04 Modify | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.18 Other | | 0.01786 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 426745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426745 -407.28478 -407.28478 252.78833 656.39476 301.67653 -199.70631 -407.28478 0 426800 -407.28507 -407.28507 -14.298495 -17.21269 -21.279042 -4.4037538 -407.28507 0 426900 -407.28508 -407.28508 -1.5176637 -2.0199924 -1.7795004 -0.75349848 -407.28508 0 427000 -407.28508 -407.28508 0.0077761888 -0.022360662 0.017675149 0.02801408 -407.28508 0 427100 -407.28508 -407.28508 0.002172022 0.002637042 0.001607865 0.0022711591 -407.28508 0 427200 -407.28508 -407.28508 1.5464842e-06 -7.8138308e-07 -3.0026267e-06 8.4234623e-06 -407.28508 0 427300 -407.28508 -407.28508 1.4517387e-09 -1.2526241e-08 7.6240886e-09 9.2573687e-09 -407.28508 0 427314 -407.28508 -407.28508 -7.6514171e-09 -2.6833012e-08 4.2124415e-09 -3.3368053e-10 -407.28508 0 Loop time of 0.292534 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.284776307 -407.285075618 -407.285075618 Force two-norm initial, final = 0.645385 2.36764e-11 Force max component initial, final = 0.562719 2.30002e-11 Final line search alpha, max atom move = 1 2.30002e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23364 | 0.23364 | 0.23364 | 0.0 | 79.87 Neigh | 0.0096786 | 0.0096786 | 0.0096786 | 0.0 | 3.31 Comm | 0.011832 | 0.011832 | 0.011832 | 0.0 | 4.04 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.04 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.18 Other | | 0.03675 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427314 -407.36557 -407.36557 341.8857 801.10801 398.82195 -174.27286 -407.36557 0 427400 -407.36587 -407.36587 -0.64526488 -1.7264474 2.3350859 -2.5444331 -407.36587 0 427500 -407.36587 -407.36587 -0.14613414 -0.14296503 -0.16946657 -0.12597083 -407.36587 0 427600 -407.36587 -407.36587 -0.10995499 0.0018489191 -0.078428727 -0.25328518 -407.36587 0 427700 -407.36587 -407.36587 -0.015911995 -0.04596756 -0.03184764 0.030079215 -407.36587 0 427800 -407.36587 -407.36587 0.008351522 0.0084132335 0.002545789 0.014095544 -407.36587 0 427900 -407.36587 -407.36587 -0.00021004665 -0.00023698358 -0.00021288717 -0.0001802692 -407.36587 0 428000 -407.36587 -407.36587 2.0311957e-05 1.4985144e-05 3.519373e-05 1.0756997e-05 -407.36587 0 428100 -407.36587 -407.36587 3.999111e-10 1.8116146e-08 -1.7125645e-09 -1.5203848e-08 -407.36587 0 428125 -407.36587 -407.36587 -7.7849081e-09 6.226335e-09 2.7038168e-08 -5.6619228e-08 -407.36587 0 Loop time of 0.406663 on 1 procs for 811 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.365567575 -407.365870761 -407.365870761 Force two-norm initial, final = 0.783561 5.42738e-11 Force max component initial, final = 0.686886 4.85671e-11 Final line search alpha, max atom move = 1 4.85671e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33065 | 0.33065 | 0.33065 | 0.0 | 81.31 Neigh | 0.0073581 | 0.0073581 | 0.0073581 | 0.0 | 1.81 Comm | 0.016027 | 0.016027 | 0.016027 | 0.0 | 3.94 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.17 Other | | 0.0518 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 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 : 428125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428125 -407.45337 -407.45337 399.55858 888.41926 463.69192 -153.43545 -407.45337 0 428200 -407.45367 -407.45367 0.7952113 1.273391 0.48490984 0.62733306 -407.45367 0 428300 -407.45367 -407.45367 0.73549123 -0.15530173 1.4536256 0.90814982 -407.45367 0 428400 -407.45367 -407.45367 -0.00066837737 -0.00063985419 -0.0001855517 -0.0011797262 -407.45367 0 428500 -407.45367 -407.45367 -0.0037128901 -0.0037570807 -0.0034678704 -0.003913719 -407.45367 0 428600 -407.45367 -407.45367 -1.1536961e-07 -4.487686e-08 -1.8321355e-07 -1.1801841e-07 -407.45367 0 428607 -407.45367 -407.45367 8.5610554e-09 2.3157446e-08 3.0722205e-08 -2.8196485e-08 -407.45367 0 Loop time of 0.226041 on 1 procs for 482 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 = -407.453365287 -407.453666171 -407.453666171 Force two-norm initial, final = 0.870704 7.85724e-11 Force max component initial, final = 0.761918 2.63529e-11 Final line search alpha, max atom move = 1 2.63529e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18071 | 0.18071 | 0.18071 | 0.0 | 79.95 Neigh | 0.0072653 | 0.0072653 | 0.0072653 | 0.0 | 3.21 Comm | 0.0093546 | 0.0093546 | 0.0093546 | 0.0 | 4.14 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.04 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.18 Other | | 0.02822 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 428607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428607 -407.54148 -407.54148 345.68805 820.44588 418.78907 -202.1708 -407.54148 0 428700 -407.54185 -407.54185 0.649733 -6.212425 1.5528672 6.6087567 -407.54185 0 428800 -407.54185 -407.54185 -1.4110416 -2.6211151 -1.1612726 -0.45073691 -407.54185 0 428900 -407.54185 -407.54185 -0.43710153 -0.66617107 0.53077005 -1.1759036 -407.54185 0 429000 -407.54185 -407.54185 -0.4073491 -0.30770902 0.112083 -1.0264213 -407.54185 0 429100 -407.54185 -407.54185 -0.19324671 -0.26715643 -0.20568583 -0.10689786 -407.54185 0 429200 -407.54185 -407.54185 -0.070110609 -0.094015956 -0.027405102 -0.088910767 -407.54185 0 429300 -407.54185 -407.54185 -0.098083654 -0.16011207 -0.011164828 -0.12297406 -407.54185 0 429400 -407.54185 -407.54185 0.034623122 0.041713977 0.033279932 0.028875458 -407.54185 0 429500 -407.54185 -407.54185 1.5387459e-05 -2.6030685e-06 -2.0970608e-05 6.9736055e-05 -407.54185 0 429600 -407.54185 -407.54185 -8.5701696e-08 -1.1758311e-07 -1.6783153e-07 2.8309553e-08 -407.54185 0 429700 -407.54185 -407.54185 -2.2206176e-09 8.1420539e-09 -4.9217775e-09 -9.8821293e-09 -407.54185 0 429745 -407.54185 -407.54185 -1.2960986e-10 6.4340646e-10 -2.3632968e-10 -7.9590636e-10 -407.54185 0 Loop time of 0.498235 on 1 procs for 1138 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.541478504 -407.541853675 -407.541853675 Force two-norm initial, final = 0.811186 2.64935e-12 Force max component initial, final = 0.703813 6.83079e-13 Final line search alpha, max atom move = 1 6.83079e-13 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40497 | 0.40497 | 0.40497 | 0.0 | 81.28 Neigh | 0.0084999 | 0.0084999 | 0.0084999 | 0.0 | 1.71 Comm | 0.020391 | 0.020391 | 0.020391 | 0.0 | 4.09 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.04 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.18 Other | | 0.06327 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 33 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 : 429745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429745 -407.61577 -407.61577 223.59043 662.9139 282.19677 -274.33936 -407.61577 0 429800 -407.61622 -407.61622 -3.5642152 -4.7155624 -5.4120243 -0.56505891 -407.61622 0 429900 -407.61623 -407.61623 1.3717911 1.908685 0.077039415 2.129649 -407.61623 0 430000 -407.61623 -407.61623 0.086410144 -0.057826703 0.13806635 0.17899078 -407.61623 0 430100 -407.61623 -407.61623 -0.11882802 -0.099460577 -0.10350254 -0.15352093 -407.61623 0 430199 -407.61623 -407.61623 0.0010944922 -0.00014283323 -0.0013372168 0.0047635267 -407.61623 0 Loop time of 0.219079 on 1 procs for 454 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.615770032 -407.616230432 -407.616230432 Force two-norm initial, final = 0.665587 4.26089e-06 Force max component initial, final = 0.568812 4.08887e-06 Final line search alpha, max atom move = 1 4.08887e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17133 | 0.17133 | 0.17133 | 0.0 | 78.20 Neigh | 0.010878 | 0.010878 | 0.010878 | 0.0 | 4.97 Comm | 0.009182 | 0.009182 | 0.009182 | 0.0 | 4.19 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.04 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.18 Other | | 0.02721 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430199 -407.66239 -407.66239 256.96558 775.40528 172.41317 -176.92172 -407.66239 0 430200 -407.66251 -407.66251 -245.4887 -62.723216 -311.76268 -361.98021 -407.66251 0 430300 -407.66273 -407.66273 0.91658518 0.3302364 0.3548237 2.0646954 -407.66273 0 430400 -407.66274 -407.66274 0.3476513 1.4409284 0.042290918 -0.4402654 -407.66274 0 430500 -407.66274 -407.66274 0.012631179 0.011337138 0.014553035 0.012003364 -407.66274 0 430600 -407.66274 -407.66274 0.0018524769 0.00019639711 0.00078248311 0.0045785506 -407.66274 0 430614 -407.66274 -407.66274 0.00098982629 0.0018812803 4.4338584e-05 0.00104386 -407.66274 0 Loop time of 0.18623 on 1 procs for 415 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 = -407.662387029 -407.662736016 -407.662736016 Force two-norm initial, final = 0.700599 1.85203e-06 Force max component initial, final = 0.665439 1.61406e-06 Final line search alpha, max atom move = 1 1.61406e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14887 | 0.14887 | 0.14887 | 0.0 | 79.94 Neigh | 0.0065782 | 0.0065782 | 0.0065782 | 0.0 | 3.53 Comm | 0.0076902 | 0.0076902 | 0.0076902 | 0.0 | 4.13 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.05 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.18 Other | | 0.02265 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 25 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 : 430614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430614 -407.67823 -407.67823 338.3666 907.37214 115.50054 -7.7728859 -407.67823 0 430700 -407.67847 -407.67847 -5.5854658 -7.5888018 2.551636 -11.719232 -407.67847 0 430800 -407.67847 -407.67847 1.4680447 0.94620569 1.5762679 1.8816604 -407.67847 0 430900 -407.67847 -407.67847 0.00066610796 0.000868851 0.00061896041 0.00051051247 -407.67847 0 431000 -407.67847 -407.67847 -5.0977887e-06 -4.8823177e-06 -4.6698103e-06 -5.7412381e-06 -407.67847 0 431100 -407.67847 -407.67847 7.0311442e-08 1.024878e-07 -3.6312265e-09 1.1207776e-07 -407.67847 0 431131 -407.67847 -407.67847 -5.4440002e-09 -7.5006833e-09 -1.1148236e-09 -7.7164937e-09 -407.67847 0 Loop time of 0.234293 on 1 procs for 517 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.678234619 -407.678473802 -407.678473802 Force two-norm initial, final = 0.785531 1.38647e-11 Force max component initial, final = 0.778828 6.62578e-12 Final line search alpha, max atom move = 1 6.62578e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18818 | 0.18818 | 0.18818 | 0.0 | 80.32 Neigh | 0.0067289 | 0.0067289 | 0.0067289 | 0.0 | 2.87 Comm | 0.0095224 | 0.0095224 | 0.0095224 | 0.0 | 4.06 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.18 Other | | 0.02936 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 431131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431131 -407.67789 -407.67789 243.9222 608.48032 102.63015 20.656148 -407.67789 0 431200 -407.67803 -407.67803 -0.95890774 -1.1710065 -0.13863799 -1.5670787 -407.67803 0 431300 -407.67803 -407.67803 1.2172667 0.90064308 0.75205964 1.9990974 -407.67803 0 431400 -407.67803 -407.67803 -0.079078378 0.0067562826 -0.50917127 0.26517986 -407.67803 0 431500 -407.67803 -407.67803 0.0011068235 0.0087089788 0.010238836 -0.015627345 -407.67803 0 431600 -407.67803 -407.67803 6.3044489e-06 0.00010262987 6.9939958e-06 -9.0710523e-05 -407.67803 0 431700 -407.67803 -407.67803 1.0882851e-07 1.6227437e-07 4.9349547e-08 1.1486162e-07 -407.67803 0 431781 -407.67803 -407.67803 2.0363581e-08 -2.2569184e-08 5.816828e-08 2.5491647e-08 -407.67803 0 Loop time of 0.298003 on 1 procs for 650 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.677893176 -407.678030306 -407.678030306 Force two-norm initial, final = 0.5307 5.79849e-11 Force max component initial, final = 0.522406 4.99527e-11 Final line search alpha, max atom move = 1 4.99527e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24205 | 0.24205 | 0.24205 | 0.0 | 81.22 Neigh | 0.0055449 | 0.0055449 | 0.0055449 | 0.0 | 1.86 Comm | 0.011949 | 0.011949 | 0.011949 | 0.0 | 4.01 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.20 Other | | 0.03779 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 431781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431781 -407.68356 -407.68356 -26.720224 -69.17408 103.77816 -114.76476 -407.68356 0 431800 -407.68367 -407.68367 -11.771285 -15.733535 0.074248917 -19.65457 -407.68367 0 431900 -407.6837 -407.6837 3.9231257 8.0043436 0.0187983 3.7462352 -407.6837 0 432000 -407.6837 -407.6837 1.7671248 1.6172319 3.5548178 0.12932463 -407.6837 0 432100 -407.6837 -407.6837 -0.36054031 -0.98871354 -0.23100923 0.13810186 -407.6837 0 432200 -407.6837 -407.6837 0.031241277 0.028653289 0.03396946 0.031101081 -407.6837 0 432300 -407.6837 -407.6837 0.0055423348 0.003847503 0.0058953974 0.006884104 -407.6837 0 432400 -407.6837 -407.6837 -5.3067147e-06 -5.8134884e-06 -5.3677778e-06 -4.738878e-06 -407.6837 0 432463 -407.6837 -407.6837 -1.1664417e-06 1.868135e-06 3.5933083e-07 -5.7267909e-06 -407.6837 0 Loop time of 0.299154 on 1 procs for 682 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.683563497 -407.683702371 -407.683702371 Force two-norm initial, final = 0.149139 5.20583e-09 Force max component initial, final = 0.0985484 4.91769e-09 Final line search alpha, max atom move = 1 4.91769e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24332 | 0.24332 | 0.24332 | 0.0 | 81.33 Neigh | 0.0055535 | 0.0055535 | 0.0055535 | 0.0 | 1.86 Comm | 0.01212 | 0.01212 | 0.01212 | 0.0 | 4.05 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.17 Other | | 0.03754 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 432463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432463 -407.69706 -407.69706 -279.31164 -736.45557 132.80858 -234.28792 -407.69706 0 432500 -407.69744 -407.69744 -3.6888312 -1.292742 -2.1320541 -7.6416976 -407.69744 0 432600 -407.69747 -407.69747 -0.14001308 1.3442415 0.52004088 -2.2843216 -407.69747 0 432700 -407.69747 -407.69747 -0.056279451 -0.0080950293 -0.089175508 -0.071567815 -407.69747 0 432800 -407.69747 -407.69747 -0.12212245 -0.2143403 -0.12776178 -0.024265283 -407.69747 0 432900 -407.69747 -407.69747 -0.035837486 -0.03623294 -0.028169961 -0.043109556 -407.69747 0 433000 -407.69747 -407.69747 0.00040919058 -0.0029680427 -0.0031561127 0.0073517272 -407.69747 0 433100 -407.69747 -407.69747 -4.3107878e-05 -6.1058161e-05 -4.4702988e-05 -2.3562484e-05 -407.69747 0 433200 -407.69747 -407.69747 2.4885765e-05 2.4362715e-05 2.3985872e-05 2.6308708e-05 -407.69747 0 433201 -407.69747 -407.69747 -3.3036554e-07 -2.5025872e-07 -2.0174928e-07 -5.3908864e-07 -407.69747 0 Loop time of 0.336417 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.697064197 -407.697466748 -407.697466748 Force two-norm initial, final = 0.675187 4.46524e-09 Force max component initial, final = 0.632367 9.45494e-10 Final line search alpha, max atom move = 1 9.45494e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26821 | 0.26821 | 0.26821 | 0.0 | 79.73 Neigh | 0.011906 | 0.011906 | 0.011906 | 0.0 | 3.54 Comm | 0.013747 | 0.013747 | 0.013747 | 0.0 | 4.09 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.04 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.18 Other | | 0.04182 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433201 -407.69896 -407.69896 -308.55939 -963.59339 175.56451 -137.6493 -407.69896 0 433300 -407.69939 -407.69939 -0.70831146 3.5643642 -3.31707 -2.3722286 -407.69939 0 433400 -407.69939 -407.69939 0.50918309 0.27120775 2.1161446 -0.85980314 -407.69939 0 433500 -407.69939 -407.69939 0.055616321 0.079753195 0.0074385165 0.07965725 -407.69939 0 433600 -407.69939 -407.69939 -0.11524068 -0.052942989 -0.19551463 -0.097264428 -407.69939 0 433700 -407.69939 -407.69939 -0.00081236946 0.00081972617 -0.0031696976 -8.7136996e-05 -407.69939 0 433791 -407.69939 -407.69939 0.00059175981 0.0011472523 0.00023177771 0.00039624939 -407.69939 0 Loop time of 0.267611 on 1 procs for 590 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.698962157 -407.699392132 -407.699392132 Force two-norm initial, final = 0.850272 1.10313e-06 Force max component initial, final = 0.82721 9.8523e-07 Final line search alpha, max atom move = 1 9.8523e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20834 | 0.20834 | 0.20834 | 0.0 | 77.85 Neigh | 0.011071 | 0.011071 | 0.011071 | 0.0 | 4.14 Comm | 0.011755 | 0.011755 | 0.011755 | 0.0 | 4.39 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.19 Other | | 0.03586 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433791 -407.67438 -407.67438 -133.93069 -723.51496 186.50897 135.21391 -407.67438 0 433800 -407.67481 -407.67481 -56.972289 -51.170404 -88.076767 -31.669695 -407.67481 0 433900 -407.67489 -407.67489 -5.7244103 -7.8304187 -2.1555979 -7.1872143 -407.67489 0 434000 -407.67489 -407.67489 -0.11193213 -0.5016879 0.70277971 -0.53688819 -407.67489 0 434100 -407.67489 -407.67489 0.019061644 -0.23725034 -0.034642364 0.32907764 -407.67489 0 434200 -407.67489 -407.67489 -0.1321047 -0.19649615 -0.099573033 -0.10024493 -407.67489 0 434300 -407.67489 -407.67489 -0.0097832263 -0.012300037 -0.0081053877 -0.0089442539 -407.67489 0 434400 -407.67489 -407.67489 -2.4599102e-06 -2.4360849e-06 -4.0404405e-06 -9.0320513e-07 -407.67489 0 434431 -407.67489 -407.67489 2.5858103e-06 1.666332e-05 4.9328454e-06 -1.3838735e-05 -407.67489 0 Loop time of 0.284482 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.67437976 -407.674893039 -407.674893039 Force two-norm initial, final = 0.65579 2.02333e-08 Force max component initial, final = 0.620982 1.4308e-08 Final line search alpha, max atom move = 1 1.4308e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22383 | 0.22383 | 0.22383 | 0.0 | 78.68 Neigh | 0.0086784 | 0.0086784 | 0.0086784 | 0.0 | 3.05 Comm | 0.012684 | 0.012684 | 0.012684 | 0.0 | 4.46 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.06 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.20 Other | | 0.03857 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 434431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434431 -407.62206 -407.62206 -11.94187 -447.23072 64.84193 346.56318 -407.62206 0 434500 -407.62282 -407.62282 0.70618716 0.9802124 23.716473 -22.578124 -407.62282 0 434600 -407.62285 -407.62285 1.3528116 6.360375 -0.38101605 -1.9209243 -407.62285 0 434700 -407.62285 -407.62285 0.067666931 0.26129116 -0.030815972 -0.027474392 -407.62285 0 434800 -407.62285 -407.62285 0.16170884 0.20823305 0.29123678 -0.014343307 -407.62285 0 434900 -407.62285 -407.62285 -0.0023265699 0.0089516006 -0.0076519565 -0.0082793537 -407.62285 0 434993 -407.62285 -407.62285 -0.00023516848 0.0041113478 0.011494158 -0.016311011 -407.62285 0 Loop time of 0.235654 on 1 procs for 562 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.622058126 -407.622847047 -407.622847047 Force two-norm initial, final = 0.500154 2.97848e-05 Force max component initial, final = 0.383825 1.3996e-05 Final line search alpha, max atom move = 1 1.3996e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18445 | 0.18445 | 0.18445 | 0.0 | 78.27 Neigh | 0.0098314 | 0.0098314 | 0.0098314 | 0.0 | 4.17 Comm | 0.010471 | 0.010471 | 0.010471 | 0.0 | 4.44 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.04 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.21 Other | | 0.03032 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9386 Ave neighs/atom = 80.9138 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434993 -407.55017 -407.55017 -136.69135 -502.81499 -216.53961 309.28056 -407.55017 0 435000 -407.55062 -407.55062 18.094647 -262.44332 173.75507 142.9722 -407.55062 0 435100 -407.55079 -407.55079 -1.7360648 -12.813753 15.909614 -8.3040548 -407.55079 0 435200 -407.5508 -407.5508 -0.9204826 -1.2538622 1.1392287 -2.6468143 -407.5508 0 435300 -407.5508 -407.5508 -0.48012203 -0.97202743 -0.23903547 -0.22930319 -407.5508 0 435400 -407.5508 -407.5508 0.13679273 0.070273396 0.14221691 0.19788788 -407.5508 0 435500 -407.5508 -407.5508 -0.019767995 -0.03203824 -0.055165917 0.027900171 -407.5508 0 435582 -407.5508 -407.5508 -0.0054358274 -0.00023911936 0.021358029 -0.037426392 -407.5508 0 Loop time of 0.286723 on 1 procs for 589 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.550167201 -407.550799401 -407.550799401 Force two-norm initial, final = 0.547845 3.85971e-05 Force max component initial, final = 0.431537 3.21114e-05 Final line search alpha, max atom move = 1 3.21114e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22006 | 0.22006 | 0.22006 | 0.0 | 76.75 Neigh | 0.01587 | 0.01587 | 0.01587 | 0.0 | 5.54 Comm | 0.012694 | 0.012694 | 0.012694 | 0.0 | 4.43 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.18 Other | | 0.03746 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 58 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435582 -407.47093 -407.47093 -363.66267 -769.28189 -467.79621 146.09008 -407.47093 0 435600 -407.47121 -407.47121 -30.946376 12.872003 -87.263929 -18.447202 -407.47121 0 435700 -407.47122 -407.47122 0.89059148 2.7542134 1.2541161 -1.336555 -407.47122 0 435800 -407.47123 -407.47123 -0.77700654 -0.9810291 -0.68340555 -0.66658498 -407.47123 0 435900 -407.47123 -407.47123 -0.011073682 -0.0032358602 -0.018381402 -0.011603785 -407.47123 0 436000 -407.47123 -407.47123 0.0035610514 0.015675937 0.0091288497 -0.014121632 -407.47123 0 436100 -407.47123 -407.47123 -8.9771082e-06 2.3431333e-05 -4.6813519e-05 -3.5491389e-06 -407.47123 0 436200 -407.47123 -407.47123 4.311883e-08 9.9942065e-07 -2.2568104e-07 -6.4438312e-07 -407.47123 0 436300 -407.47123 -407.47123 -4.1886239e-09 -5.1228151e-09 3.8167001e-10 -7.8247266e-09 -407.47123 0 436343 -407.47123 -407.47123 2.7140651e-09 4.0256837e-10 1.6330482e-10 7.576322e-09 -407.47123 0 Loop time of 0.351572 on 1 procs for 761 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.470933285 -407.471226594 -407.471226594 Force two-norm initial, final = 0.784209 8.46345e-12 Force max component initial, final = 0.66018 6.49883e-12 Final line search alpha, max atom move = 1 6.49883e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28363 | 0.28363 | 0.28363 | 0.0 | 80.67 Neigh | 0.0094192 | 0.0094192 | 0.0094192 | 0.0 | 2.68 Comm | 0.014184 | 0.014184 | 0.014184 | 0.0 | 4.03 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.04 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.18 Other | | 0.04354 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436343 -407.3941 -407.3941 -436.04772 -875.19218 -504.7746 71.823605 -407.3941 0 436400 -407.39429 -407.39429 -0.97049455 2.5893443 -6.5773066 1.0764786 -407.39429 0 436500 -407.39429 -407.39429 -0.013271754 0.029706342 0.0063582968 -0.0758799 -407.39429 0 436600 -407.39429 -407.39429 0.0016596207 0.01799569 -0.0066088224 -0.0064080055 -407.39429 0 436700 -407.39429 -407.39429 8.9179489e-06 0.00013258157 0.00018121711 -0.00028704483 -407.39429 0 436800 -407.39429 -407.39429 -1.167823e-08 5.4396548e-08 -1.0331847e-07 1.3887237e-08 -407.39429 0 436849 -407.39429 -407.39429 -2.4754871e-09 2.8428739e-08 -1.6254844e-08 -1.9600356e-08 -407.39429 0 Loop time of 0.2389 on 1 procs for 506 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.394097223 -407.394292637 -407.394292637 Force two-norm initial, final = 0.869224 5.00279e-11 Force max component initial, final = 0.750886 2.43931e-11 Final line search alpha, max atom move = 1 2.43931e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19382 | 0.19382 | 0.19382 | 0.0 | 81.13 Neigh | 0.004456 | 0.004456 | 0.004456 | 0.0 | 1.87 Comm | 0.0097206 | 0.0097206 | 0.0097206 | 0.0 | 4.07 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.17 Other | | 0.0304 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 436849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436849 -407.32517 -407.32517 -364.49533 -765.69948 -422.53749 94.750981 -407.32517 0 436900 -407.32533 -407.32533 0.28948657 -0.50061987 -2.075389 3.4444686 -407.32533 0 437000 -407.32534 -407.32534 -0.018940109 -0.00068189158 -0.0024228995 -0.053715535 -407.32534 0 437100 -407.32534 -407.32534 -0.015729672 -0.041827761 0.020556356 -0.025917612 -407.32534 0 437200 -407.32534 -407.32534 -0.0033166989 -0.0094748554 0.0046754849 -0.0051507263 -407.32534 0 437300 -407.32534 -407.32534 -1.697644e-06 4.509095e-05 -4.7071812e-05 -3.1120701e-06 -407.32534 0 437400 -407.32534 -407.32534 2.3399213e-09 3.9220645e-08 9.1558431e-09 -4.1356725e-08 -407.32534 0 437500 -407.32534 -407.32534 5.6182932e-10 1.1172533e-09 1.8252906e-09 -1.2570559e-09 -407.32534 0 437509 -407.32534 -407.32534 1.5366734e-09 1.2473839e-09 2.983673e-09 3.7896337e-10 -407.32534 0 Loop time of 0.306277 on 1 procs for 660 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.325165767 -407.325335321 -407.325335321 Force two-norm initial, final = 0.754925 3.006e-12 Force max component initial, final = 0.656749 2.55873e-12 Final line search alpha, max atom move = 1 2.55873e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24969 | 0.24969 | 0.24969 | 0.0 | 81.52 Neigh | 0.004884 | 0.004884 | 0.004884 | 0.0 | 1.59 Comm | 0.012089 | 0.012089 | 0.012089 | 0.0 | 3.95 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.04 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.19 Other | | 0.03891 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 437509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437509 -407.26712 -407.26712 -276.76921 -611.20181 -328.69381 109.58798 -407.26712 0 437600 -407.26725 -407.26725 1.7761706 5.763188 -4.9301982 4.495522 -407.26725 0 437700 -407.26725 -407.26725 -0.47211415 -0.68955555 0.071447693 -0.79823461 -407.26725 0 437800 -407.26725 -407.26725 -0.025631436 -0.00028170797 -0.060243251 -0.016369349 -407.26725 0 437874 -407.26725 -407.26725 -0.0043628462 -0.00037076474 -0.0021707309 -0.010547043 -407.26725 0 Loop time of 0.181925 on 1 procs for 365 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.26711511 -407.267249674 -407.267249674 Force two-norm initial, final = 0.603171 1.55987e-05 Force max component initial, final = 0.524107 9.04111e-06 Final line search alpha, max atom move = 1 9.04111e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14482 | 0.14482 | 0.14482 | 0.0 | 79.61 Neigh | 0.0067377 | 0.0067377 | 0.0067377 | 0.0 | 3.70 Comm | 0.0073392 | 0.0073392 | 0.0073392 | 0.0 | 4.03 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.03 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.16 Other | | 0.02267 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 437874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437874 -407.2231 -407.2231 -185.24233 -431.46916 -232.85771 108.59987 -407.2231 0 437900 -407.22319 -407.22319 -3.758388 -4.2827095 -1.6046859 -5.3877687 -407.22319 0 438000 -407.22319 -407.22319 0.13726978 0.08439343 0.31777474 0.0096411635 -407.22319 0 438100 -407.22319 -407.22319 0.32992748 0.048470136 0.90145315 0.039859163 -407.22319 0 438200 -407.22319 -407.22319 0.06576578 0.032042008 0.0080858701 0.15716946 -407.22319 0 438300 -407.22319 -407.22319 0.1032591 0.18865055 0.035676551 0.085450209 -407.22319 0 438394 -407.22319 -407.22319 0.0043564487 0.0028967669 0.0005531668 0.0096194124 -407.22319 0 Loop time of 0.234168 on 1 procs for 520 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.223095964 -407.223189378 -407.223189378 Force two-norm initial, final = 0.431521 2.78856e-05 Force max component initial, final = 0.36992 8.24528e-06 Final line search alpha, max atom move = 1 8.24528e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19053 | 0.19053 | 0.19053 | 0.0 | 81.36 Neigh | 0.0044651 | 0.0044651 | 0.0044651 | 0.0 | 1.91 Comm | 0.0092778 | 0.0092778 | 0.0092778 | 0.0 | 3.96 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.19 Other | | 0.02939 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 438394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438394 -407.19657 -407.19657 -85.335622 -229.67247 -124.58408 98.249679 -407.19657 0 438400 -407.1966 -407.1966 -52.412612 -117.38982 -130.70558 90.857565 -407.1966 0 438500 -407.19662 -407.19662 -0.0070045174 -0.04797592 -0.042541181 0.069503549 -407.19662 0 438600 -407.19662 -407.19662 -0.0031107374 -0.003228564 -0.022187669 0.01608402 -407.19662 0 438700 -407.19662 -407.19662 -4.4732238e-06 -1.0361565e-05 2.2714296e-06 -5.3295362e-06 -407.19662 0 438746 -407.19662 -407.19662 -2.5350971e-08 -3.5851082e-07 1.6860978e-07 1.1384813e-07 -407.19662 0 Loop time of 0.15431 on 1 procs for 352 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 = -407.196569773 -407.196623416 -407.196623416 Force two-norm initial, final = 0.240655 1.69204e-09 Force max component initial, final = 0.196888 4.08195e-10 Final line search alpha, max atom move = 1 4.08195e-10 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12373 | 0.12373 | 0.12373 | 0.0 | 80.18 Neigh | 0.0051475 | 0.0051475 | 0.0051475 | 0.0 | 3.34 Comm | 0.0063438 | 0.0063438 | 0.0063438 | 0.0 | 4.11 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.04 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.19 Other | | 0.01874 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438746 -407.19017 -407.19017 -9.9090343 -47.744163 -27.542146 45.559206 -407.19017 0 438800 -407.19019 -407.19019 -1.9626355 -1.7209163 -1.3652097 -2.8017806 -407.19019 0 438900 -407.19019 -407.19019 -0.68592798 -0.35786062 -0.96571441 -0.73420891 -407.19019 0 439000 -407.19019 -407.19019 0.0029712028 -0.019985264 0.013476042 0.015422831 -407.19019 0 439100 -407.19019 -407.19019 -0.0056780734 -0.005450827 -0.0051346311 -0.0064487622 -407.19019 0 439200 -407.19019 -407.19019 4.58666e-05 3.0065528e-05 3.4267831e-05 7.3266441e-05 -407.19019 0 439265 -407.19019 -407.19019 -1.6768159e-08 2.7506342e-07 1.3117033e-06 -1.6370712e-06 -407.19019 0 Loop time of 0.228708 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.190167546 -407.190187863 -407.190187863 Force two-norm initial, final = 0.0637986 2.57958e-09 Force max component initial, final = 0.040927 1.40328e-09 Final line search alpha, max atom move = 1 1.40328e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18747 | 0.18747 | 0.18747 | 0.0 | 81.97 Neigh | 0.0026929 | 0.0026929 | 0.0026929 | 0.0 | 1.18 Comm | 0.0091772 | 0.0091772 | 0.0091772 | 0.0 | 4.01 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.19 Other | | 0.02885 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 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 : 439265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439265 -407.20461 -407.20461 47.516012 114.51977 63.711625 -35.68336 -407.20461 0 439300 -407.20463 -407.20463 -4.9863121 -6.848277 -1.2782452 -6.8324141 -407.20463 0 439400 -407.20463 -407.20463 0.32308542 0.4329781 0.29769779 0.23858036 -407.20463 0 439500 -407.20463 -407.20463 -0.25618188 -0.55801862 -0.42918956 0.21866254 -407.20463 0 439600 -407.20463 -407.20463 -0.17427883 -0.13239232 -0.16705644 -0.22338774 -407.20463 0 439700 -407.20463 -407.20463 0.00017843433 -0.0001229916 0.0013025193 -0.00064422472 -407.20463 0 439800 -407.20463 -407.20463 -0.0029372188 -0.0087334822 0.0015425062 -0.0016206804 -407.20463 0 439900 -407.20463 -407.20463 -0.0013260989 -0.00055959211 -0.00075259564 -0.0026661088 -407.20463 0 440000 -407.20463 -407.20463 9.0239783e-06 -3.764997e-05 -3.5302264e-05 0.00010002417 -407.20463 0 440100 -407.20463 -407.20463 -1.6971701e-08 3.9496109e-08 -9.64709e-09 -8.0764122e-08 -407.20463 0 440129 -407.20463 -407.20463 4.7522237e-10 9.6028192e-10 -9.6959161e-10 1.4349768e-09 -407.20463 0 Loop time of 0.382265 on 1 procs for 864 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.204609409 -407.204628008 -407.204628008 Force two-norm initial, final = 0.117811 2.09125e-12 Force max component initial, final = 0.0981678 1.23015e-12 Final line search alpha, max atom move = 1 1.23015e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31564 | 0.31564 | 0.31564 | 0.0 | 82.57 Neigh | 0.0027139 | 0.0027139 | 0.0027139 | 0.0 | 0.71 Comm | 0.014931 | 0.014931 | 0.014931 | 0.0 | 3.91 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.04 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.18 Other | | 0.04813 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 11 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440129 -407.23822 -407.23822 136.18283 304.46845 167.16441 -63.084383 -407.23822 0 440200 -407.23827 -407.23827 -1.0004169 -1.6150082 0.9492367 -2.3354793 -407.23827 0 440300 -407.23827 -407.23827 1.3611441 1.2220408 1.3974988 1.4638926 -407.23827 0 440400 -407.23827 -407.23827 0.059891938 -0.038296765 0.081410644 0.13656194 -407.23827 0 440491 -407.23827 -407.23827 -0.0058115488 -0.0067861323 -0.0030189243 -0.0076295897 -407.23827 0 Loop time of 0.159579 on 1 procs for 362 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.238216188 -407.23826751 -407.23826751 Force two-norm initial, final = 0.303681 9.56723e-06 Force max component initial, final = 0.261001 6.5414e-06 Final line search alpha, max atom move = 1 6.5414e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13146 | 0.13146 | 0.13146 | 0.0 | 82.38 Neigh | 0.0018058 | 0.0018058 | 0.0018058 | 0.0 | 1.13 Comm | 0.0062585 | 0.0062585 | 0.0062585 | 0.0 | 3.92 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.04 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.19 Other | | 0.01969 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 440491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440491 -407.28785 -407.28785 239.86263 501.93098 271.83432 -54.177398 -407.28785 0 440500 -407.28793 -407.28793 -4.5281278 -2.9894718 -2.7894958 -7.8054159 -407.28793 0 440600 -407.28793 -407.28793 0.026844194 0.074086676 0.15880951 -0.1523636 -407.28793 0 440700 -407.28793 -407.28793 0.042188838 -0.25112659 0.11553012 0.26216299 -407.28793 0 440800 -407.28793 -407.28793 0.092740302 0.058754471 0.091947723 0.12751871 -407.28793 0 440900 -407.28793 -407.28793 0.0038502452 0.009345026 -0.0014363541 0.0036420639 -407.28793 0 441000 -407.28793 -407.28793 1.7359068e-05 1.6056431e-05 3.7004153e-05 -9.8338089e-07 -407.28793 0 441100 -407.28793 -407.28793 5.0876849e-07 1.6017054e-06 3.7949275e-06 -3.8703275e-06 -407.28793 0 441200 -407.28793 -407.28793 9.4325732e-11 -6.3940276e-08 4.5892733e-08 1.833052e-08 -407.28793 0 441276 -407.28793 -407.28793 -5.4568406e-09 -1.1656222e-08 -2.5124461e-09 -2.2018539e-09 -407.28793 0 Loop time of 0.370936 on 1 procs for 785 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.287849419 -407.287930813 -407.287930813 Force two-norm initial, final = 0.492202 1.1315e-11 Force max component initial, final = 0.430309 9.9924e-12 Final line search alpha, max atom move = 1 9.9924e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30559 | 0.30559 | 0.30559 | 0.0 | 82.38 Neigh | 0.0019958 | 0.0019958 | 0.0019958 | 0.0 | 0.54 Comm | 0.014775 | 0.014775 | 0.014775 | 0.0 | 3.98 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.19 Other | | 0.04771 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 441276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441276 -407.35015 -407.35015 330.43443 669.88047 366.46021 -45.037401 -407.35015 0 441300 -407.35026 -407.35026 0.76400465 0.84451143 0.93371635 0.51378616 -407.35026 0 441400 -407.35027 -407.35027 -0.12648658 0.070185046 -0.14831576 -0.30132902 -407.35027 0 441500 -407.35027 -407.35027 -0.041625932 -0.0081561977 0.010799064 -0.12752066 -407.35027 0 441600 -407.35027 -407.35027 -0.044761474 -0.12055524 0.0091396574 -0.022868838 -407.35027 0 441671 -407.35027 -407.35027 0.00042832265 -0.009749631 -0.0024400824 0.013474681 -407.35027 0 Loop time of 0.183495 on 1 procs for 395 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.350146901 -407.350265098 -407.350265098 Force two-norm initial, final = 0.656261 2.10844e-05 Force max component initial, final = 0.574384 1.15579e-05 Final line search alpha, max atom move = 1 1.15579e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15132 | 0.15132 | 0.15132 | 0.0 | 82.47 Neigh | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 0.81 Comm | 0.0071816 | 0.0071816 | 0.0071816 | 0.0 | 3.91 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.19 Other | | 0.02309 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 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 : 441671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441671 -407.42215 -407.42215 417.40221 815.12098 460.46747 -23.381822 -407.42215 0 441700 -407.42231 -407.42231 -0.24661358 2.5933916 -1.2559281 -2.0773043 -407.42231 0 441800 -407.42231 -407.42231 0.20904442 0.063680549 0.45364717 0.10980553 -407.42231 0 441900 -407.42231 -407.42231 0.14287633 -0.18726732 0.17216581 0.44373052 -407.42231 0 442000 -407.42231 -407.42231 0.0293384 0.019552288 0.056058346 0.012404564 -407.42231 0 442100 -407.42231 -407.42231 -0.00069089997 -0.0049913789 -0.0046651165 0.0075837955 -407.42231 0 442200 -407.42231 -407.42231 6.5339939e-07 0.00016420028 -5.6481465e-05 -0.00010575862 -407.42231 0 442300 -407.42231 -407.42231 1.1595387e-06 1.945064e-06 1.7655171e-06 -2.3196518e-07 -407.42231 0 442400 -407.42231 -407.42231 -9.2572462e-08 3.5148165e-08 -1.6395253e-07 -1.4891302e-07 -407.42231 0 442437 -407.42231 -407.42231 -4.1527953e-10 -2.3303535e-09 -6.0184505e-10 1.68636e-09 -407.42231 0 Loop time of 0.346668 on 1 procs for 766 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.422153242 -407.422307309 -407.422307309 Force two-norm initial, final = 0.803339 1.47858e-11 Force max component initial, final = 0.699074 3.04354e-12 Final line search alpha, max atom move = 1 3.04354e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28674 | 0.28674 | 0.28674 | 0.0 | 82.71 Neigh | 0.0019774 | 0.0019774 | 0.0019774 | 0.0 | 0.57 Comm | 0.013562 | 0.013562 | 0.013562 | 0.0 | 3.91 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.04 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.20 Other | | 0.04356 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 442437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442437 -407.5006 -407.5006 436.48911 845.37451 506.01449 -41.921673 -407.5006 0 442500 -407.50078 -407.50078 3.1675469 1.9111529 0.57844436 7.0130435 -407.50078 0 442600 -407.50078 -407.50078 0.12543843 0.11003644 0.10315959 0.16311927 -407.50078 0 442700 -407.50078 -407.50078 0.21598371 0.4400978 -0.17898743 0.38684075 -407.50078 0 442800 -407.50078 -407.50078 -0.001602883 -0.0080214614 0.0371406 -0.033927788 -407.50078 0 442900 -407.50078 -407.50078 0.035440766 0.0013933668 0.1193238 -0.014394865 -407.50078 0 442937 -407.50078 -407.50078 0.0047994783 -0.010503119 0.0037718322 0.021129721 -407.50078 0 Loop time of 0.239243 on 1 procs for 500 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.500603157 -407.500783807 -407.500783807 Force two-norm initial, final = 0.846226 2.22205e-05 Force max component initial, final = 0.725228 1.81355e-05 Final line search alpha, max atom move = 1 1.81355e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19669 | 0.19669 | 0.19669 | 0.0 | 82.21 Neigh | 0.0014868 | 0.0014868 | 0.0014868 | 0.0 | 0.62 Comm | 0.0093353 | 0.0093353 | 0.0093353 | 0.0 | 3.90 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.04 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.18 Other | | 0.0312 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442937 -407.578 -407.578 283.72936 635.04294 394.55237 -178.40724 -407.578 0 443000 -407.57834 -407.57834 -1.9586992 6.8547765 -3.6386434 -9.0922308 -407.57834 0 443100 -407.57834 -407.57834 -1.5574057 -1.8833449 -0.97177068 -1.8171015 -407.57834 0 443200 -407.57834 -407.57834 -0.36615189 -0.43341466 -0.39397234 -0.27106868 -407.57834 0 443300 -407.57834 -407.57834 0.11512896 0.10311327 0.10547158 0.13680205 -407.57834 0 443332 -407.57834 -407.57834 -0.01398167 -0.029018364 -0.034529668 0.021603023 -407.57834 0 Loop time of 0.169615 on 1 procs for 395 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.578000329 -407.578342084 -407.578342084 Force two-norm initial, final = 0.662517 8.08105e-05 Force max component initial, final = 0.544955 2.96344e-05 Final line search alpha, max atom move = 1 2.96344e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13017 | 0.13017 | 0.13017 | 0.0 | 76.74 Neigh | 0.010069 | 0.010069 | 0.010069 | 0.0 | 5.94 Comm | 0.0076144 | 0.0076144 | 0.0076144 | 0.0 | 4.49 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.04 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.19 Other | | 0.02138 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443332 -407.64231 -407.64231 58.029631 390.74193 127.33218 -343.98522 -407.64231 0 443400 -407.64295 -407.64295 12.13357 5.6827699 1.8372065 28.880734 -407.64295 0 443500 -407.64296 -407.64296 0.51942938 1.4812514 0.32916682 -0.25213013 -407.64296 0 443600 -407.64296 -407.64296 0.67139637 0.13320135 1.1870334 0.6939544 -407.64296 0 443700 -407.64296 -407.64296 0.42665959 0.75125697 0.82983592 -0.30111412 -407.64296 0 443800 -407.64296 -407.64296 -0.075921061 -0.05096227 -0.068615851 -0.10818506 -407.64296 0 443857 -407.64296 -407.64296 0.02239356 0.024312308 0.029226409 0.013641963 -407.64296 0 Loop time of 0.216907 on 1 procs for 525 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.642308335 -407.642959561 -407.642959561 Force two-norm initial, final = 0.469904 3.4731e-05 Force max component initial, final = 0.335377 2.50868e-05 Final line search alpha, max atom move = 1 2.50868e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16867 | 0.16867 | 0.16867 | 0.0 | 77.76 Neigh | 0.010778 | 0.010778 | 0.010778 | 0.0 | 4.97 Comm | 0.0094652 | 0.0094652 | 0.0094652 | 0.0 | 4.36 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.19 Other | | 0.02751 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443857 -407.6836 -407.6836 34.831817 502.8676 -86.258597 -312.11355 -407.6836 0 443900 -407.6842 -407.6842 -5.9308166 -3.5093309 -9.4355696 -4.8475492 -407.6842 0 444000 -407.68422 -407.68422 0.79662029 1.2307855 1.4495042 -0.2904288 -407.68422 0 444100 -407.68422 -407.68422 0.41255163 1.0488586 -0.41266886 0.60146514 -407.68422 0 444200 -407.68422 -407.68422 -0.26525831 0.1455652 -0.52251576 -0.41882438 -407.68422 0 444300 -407.68422 -407.68422 -0.014198625 -0.030847768 0.0074013846 -0.019149492 -407.68422 0 444400 -407.68422 -407.68422 3.7755033e-06 5.767374e-06 1.8871967e-05 -1.3312831e-05 -407.68422 0 444500 -407.68422 -407.68422 7.8527178e-08 -5.8524235e-08 -9.5191542e-08 3.8929731e-07 -407.68422 0 444592 -407.68422 -407.68422 -1.0003889e-07 -9.2682292e-08 4.8976763e-10 -2.0792414e-07 -407.68422 0 Loop time of 0.312701 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.683602158 -407.684222768 -407.684222768 Force two-norm initial, final = 0.520758 1.95845e-10 Force max component initial, final = 0.43163 1.785e-10 Final line search alpha, max atom move = 1 1.785e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24692 | 0.24692 | 0.24692 | 0.0 | 78.96 Neigh | 0.0098195 | 0.0098195 | 0.0098195 | 0.0 | 3.14 Comm | 0.013507 | 0.013507 | 0.013507 | 0.0 | 4.32 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.04 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.20 Other | | 0.04171 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 444592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444592 -407.69754 -407.69754 212.20273 880.84889 -156.98074 -87.259954 -407.69754 0 444600 -407.69789 -407.69789 -2.9572801 37.630173 9.440509 -55.942523 -407.69789 0 444700 -407.69793 -407.69793 -1.8537224 -1.0563889 -4.90309 0.39831161 -407.69793 0 444800 -407.69793 -407.69793 -2.1386868 -4.1180614 -1.2735633 -1.0244358 -407.69793 0 444900 -407.69793 -407.69793 -0.37326515 -1.371366 -0.11937271 0.37094329 -407.69793 0 445000 -407.69793 -407.69793 0.35845993 0.57719332 0.18522329 0.31296319 -407.69793 0 445100 -407.69793 -407.69793 0.0012471525 -0.011700573 -0.034306971 0.049749002 -407.69793 0 445200 -407.69793 -407.69793 -0.00017470472 -0.0001689612 -0.00020945656 -0.00014569639 -407.69793 0 445245 -407.69793 -407.69793 3.8765739e-07 -3.6881061e-06 -1.3825738e-06 6.2336521e-06 -407.69793 0 Loop time of 0.272359 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.697537959 -407.697932172 -407.697932172 Force two-norm initial, final = 0.772991 1.81575e-08 Force max component initial, final = 0.756066 5.35194e-09 Final line search alpha, max atom move = 1 5.35194e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21717 | 0.21717 | 0.21717 | 0.0 | 79.74 Neigh | 0.0072646 | 0.0072646 | 0.0072646 | 0.0 | 2.67 Comm | 0.01173 | 0.01173 | 0.01173 | 0.0 | 4.31 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.04 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.19 Other | | 0.03557 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 445245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445245 -407.6897 -407.6897 270.18789 902.03679 -151.52664 60.053541 -407.6897 0 445300 -407.69001 -407.69001 5.0470259 2.190762 11.436116 1.5141994 -407.69001 0 445400 -407.69001 -407.69001 -0.43693037 0.37697262 -0.14281727 -1.5449465 -407.69001 0 445500 -407.69001 -407.69001 -0.28816545 -0.12896278 -0.54369521 -0.19183836 -407.69001 0 445600 -407.69001 -407.69001 -0.25234322 0.14163306 -0.4616441 -0.43701862 -407.69001 0 445700 -407.69001 -407.69001 0.16025982 -0.028553979 0.10548358 0.40384986 -407.69001 0 445739 -407.69001 -407.69001 -0.043210504 -0.063598498 -0.053466844 -0.012566171 -407.69001 0 Loop time of 0.205452 on 1 procs for 494 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.68970147 -407.690008618 -407.690008618 Force two-norm initial, final = 0.787463 9.24488e-05 Force max component initial, final = 0.774353 5.4577e-05 Final line search alpha, max atom move = 1 5.4577e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16746 | 0.16746 | 0.16746 | 0.0 | 81.51 Neigh | 0.0039575 | 0.0039575 | 0.0039575 | 0.0 | 1.93 Comm | 0.0082862 | 0.0082862 | 0.0082862 | 0.0 | 4.03 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.19 Other | | 0.02529 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 445739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445739 -407.67896 -407.67896 132.91017 470.55986 -119.64737 47.818032 -407.67896 0 445800 -407.67912 -407.67912 -0.94712006 -0.53099623 -0.30562145 -2.0047425 -407.67912 0 445900 -407.67913 -407.67913 -0.062183475 -0.086096144 -0.029430908 -0.071023375 -407.67913 0 446000 -407.67913 -407.67913 -0.042412786 0.1438689 0.50143654 -0.7725438 -407.67913 0 446073 -407.67913 -407.67913 0.019988816 0.036048158 0.009236579 0.014681713 -407.67913 0 Loop time of 0.151494 on 1 procs for 334 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.678959017 -407.679127454 -407.679127454 Force two-norm initial, final = 0.420182 3.50959e-05 Force max component initial, final = 0.404037 3.09465e-05 Final line search alpha, max atom move = 1 3.09465e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12057 | 0.12057 | 0.12057 | 0.0 | 79.59 Neigh | 0.005543 | 0.005543 | 0.005543 | 0.0 | 3.66 Comm | 0.0062213 | 0.0062213 | 0.0062213 | 0.0 | 4.11 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.17 Other | | 0.01885 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 446073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446073 -407.67872 -407.67872 -135.85901 -207.14691 -109.94435 -90.485753 -407.67872 0 446100 -407.6788 -407.6788 -6.5332632 -7.281397 -3.6846518 -8.6337408 -407.6788 0 446200 -407.67881 -407.67881 2.4845045 3.1223591 3.5045602 0.82659416 -407.67881 0 446300 -407.67881 -407.67881 -0.27182654 -0.74367494 -0.38578473 0.31398006 -407.67881 0 446400 -407.67881 -407.67881 -0.0090530909 -0.020374955 -0.015010521 0.0082262034 -407.67881 0 446500 -407.67881 -407.67881 4.0365279e-05 3.573626e-05 7.7731704e-05 7.6278749e-06 -407.67881 0 446536 -407.67881 -407.67881 2.853615e-07 -1.5193508e-06 3.4161558e-06 -1.0407206e-06 -407.67881 0 Loop time of 0.204969 on 1 procs for 463 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.678716231 -407.67880876 -407.67880876 Force two-norm initial, final = 0.217819 4.04742e-09 Force max component initial, final = 0.177885 2.93337e-09 Final line search alpha, max atom move = 1 2.93337e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16547 | 0.16547 | 0.16547 | 0.0 | 80.73 Neigh | 0.004853 | 0.004853 | 0.004853 | 0.0 | 2.37 Comm | 0.0083339 | 0.0083339 | 0.0083339 | 0.0 | 4.07 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.05 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.18 Other | | 0.02583 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 446536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446536 -407.67625 -407.67625 -378.37102 -824.25182 -116.33174 -194.5295 -407.67625 0 446600 -407.67651 -407.67651 -12.995477 -5.3744165 -15.445961 -18.166054 -407.67651 0 446700 -407.67651 -407.67651 -0.018466818 -0.01829365 0.77175305 -0.80885985 -407.67651 0 446800 -407.67651 -407.67651 0.0082384484 0.0078950992 0.0083258749 0.0084943711 -407.67651 0 446900 -407.67651 -407.67651 0.005556375 0.0072321142 0.0037189831 0.0057180277 -407.67651 0 447000 -407.67651 -407.67651 -3.9829047e-06 -7.4699851e-06 -4.7348149e-06 2.5608587e-07 -407.67651 0 447079 -407.67651 -407.67651 1.5436718e-10 4.824367e-10 -1.3785514e-09 1.3592162e-09 -407.67651 0 Loop time of 0.247703 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.676248783 -407.67651282 -407.67651282 Force two-norm initial, final = 0.73494 2.11886e-12 Force max component initial, final = 0.707752 1.18325e-12 Final line search alpha, max atom move = 1 1.18325e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19654 | 0.19654 | 0.19654 | 0.0 | 79.35 Neigh | 0.0094886 | 0.0094886 | 0.0094886 | 0.0 | 3.83 Comm | 0.010392 | 0.010392 | 0.010392 | 0.0 | 4.20 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.04 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.17 Other | | 0.03075 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447079 -407.64972 -407.64972 -362.49506 -916.48796 -120.77844 -50.218766 -407.64972 0 447100 -407.65005 -407.65005 -2.4414459 -13.991764 -9.6109881 16.278415 -407.65005 0 447200 -407.65007 -407.65007 0.46366097 0.48460061 0.34984754 0.55653476 -407.65007 0 447300 -407.65007 -407.65007 -1.4727699 -2.3394332 -0.60438184 -1.4744947 -407.65007 0 447400 -407.65007 -407.65007 -0.59058427 -1.0087542 -0.29068887 -0.47230977 -407.65007 0 447500 -407.65007 -407.65007 0.21678799 0.35786523 -0.062815507 0.35531425 -407.65007 0 447600 -407.65007 -407.65007 0.29403259 0.40131387 0.034026586 0.44675731 -407.65007 0 447700 -407.65007 -407.65007 0.035029685 0.015689609 -0.032205186 0.12160463 -407.65007 0 447722 -407.65007 -407.65007 0.011734269 -0.008478565 0.024344171 0.0193372 -407.65007 0 Loop time of 0.312017 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.649723957 -407.650072988 -407.650072988 Force two-norm initial, final = 0.796281 4.52444e-05 Force max component initial, final = 0.786739 2.08897e-05 Final line search alpha, max atom move = 1 2.08897e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24843 | 0.24843 | 0.24843 | 0.0 | 79.62 Neigh | 0.0094657 | 0.0094657 | 0.0094657 | 0.0 | 3.03 Comm | 0.013006 | 0.013006 | 0.013006 | 0.0 | 4.17 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.20 Other | | 0.04036 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 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 : 447722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447722 -407.59116 -407.59116 -255.30995 -729.18561 -203.05784 166.31359 -407.59116 0 447800 -407.59152 -407.59152 2.0113828 5.4800392 3.1273587 -2.5732494 -407.59152 0 447900 -407.59152 -407.59152 -1.2344727 -0.80334015 -1.369603 -1.530475 -407.59152 0 448000 -407.59152 -407.59152 0.022369312 0.22103907 -0.0021539281 -0.1517772 -407.59152 0 448100 -407.59152 -407.59152 -0.020050088 -0.32596158 0.029995369 0.23581595 -407.59152 0 448181 -407.59152 -407.59152 -0.0002111192 -0.0026036745 -0.00099305717 0.0029633741 -407.59152 0 Loop time of 0.207669 on 1 procs for 459 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.591160621 -407.591522049 -407.591522049 Force two-norm initial, final = 0.668195 5.00006e-06 Force max component initial, final = 0.625799 2.54232e-06 Final line search alpha, max atom move = 1 2.54232e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16615 | 0.16615 | 0.16615 | 0.0 | 80.01 Neigh | 0.0063343 | 0.0063343 | 0.0063343 | 0.0 | 3.05 Comm | 0.0085814 | 0.0085814 | 0.0085814 | 0.0 | 4.13 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.04 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.20 Other | | 0.0261 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448181 -407.5505 -407.5505 -220.30699 48.761268 -788.50401 78.821765 -407.5505 0 448200 -407.55069 -407.55069 3.2599839 0.49173205 3.241835 6.0463847 -407.55069 0 448300 -407.55069 -407.55069 0.12383519 0.20140505 0.056101111 0.11399939 -407.55069 0 448400 -407.55069 -407.55069 0.22646048 0.38254158 0.0070725027 0.28976734 -407.55069 0 448500 -407.55069 -407.55069 0.025181914 -0.0061796473 0.0080053135 0.073720077 -407.55069 0 448600 -407.55069 -407.55069 0.01916174 0.016842828 0.018996223 0.02164617 -407.55069 0 448661 -407.55069 -407.55069 -0.0018826197 -0.0021810288 -0.0024546386 -0.0010121917 -407.55069 0 Loop time of 0.214144 on 1 procs for 480 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.55050497 -407.550693953 -407.550693953 Force two-norm initial, final = 0.681441 4.77556e-06 Force max component initial, final = 0.676592 2.10691e-06 Final line search alpha, max atom move = 1 2.10691e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17603 | 0.17603 | 0.17603 | 0.0 | 82.20 Neigh | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.46 Comm | 0.0085545 | 0.0085545 | 0.0085545 | 0.0 | 3.99 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.05 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.20 Other | | 0.02803 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9390 Ave neighs/atom = 80.9483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448661 -407.45656 -407.45656 -391.2734 -970.35531 -393.08108 189.61617 -407.45656 0 448700 -407.45699 -407.45699 -7.7887696 15.606555 -3.39993 -35.572934 -407.45699 0 448800 -407.45699 -407.45699 -0.14980985 -0.13464179 -0.22392016 -0.090867597 -407.45699 0 448900 -407.457 -407.457 0.015498356 -0.17688625 0.19140271 0.031978612 -407.457 0 449000 -407.457 -407.457 -0.011919596 -0.084496315 -0.033006365 0.081743893 -407.457 0 449079 -407.457 -407.457 -0.019790374 -0.025577533 -0.01445605 -0.01933754 -407.457 0 Loop time of 0.182471 on 1 procs for 418 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.456556596 -407.456995207 -407.456995207 Force two-norm initial, final = 0.914975 4.28471e-05 Force max component initial, final = 0.832494 2.19487e-05 Final line search alpha, max atom move = 1 2.19487e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14361 | 0.14361 | 0.14361 | 0.0 | 78.70 Neigh | 0.0087738 | 0.0087738 | 0.0087738 | 0.0 | 4.81 Comm | 0.0076687 | 0.0076687 | 0.0076687 | 0.0 | 4.20 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.03 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.18 Other | | 0.02202 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449079 -407.36048 -407.36048 -407.40299 -987.79418 -443.62387 209.20907 -407.36048 0 449100 -407.3609 -407.3609 -29.49639 -61.305362 -37.741494 10.557685 -407.3609 0 449200 -407.36093 -407.36093 1.3873804 0.31985174 7.5272865 -3.684997 -407.36093 0 449300 -407.36093 -407.36093 -0.055618969 -0.69525056 0.86082281 -0.33242915 -407.36093 0 449400 -407.36093 -407.36093 -0.017844637 -0.011888519 -0.018824687 -0.022820704 -407.36093 0 449500 -407.36093 -407.36093 -1.266316e-07 -1.2724933e-06 9.6209642e-08 7.9638881e-07 -407.36093 0 449600 -407.36093 -407.36093 -6.1384953e-09 4.0625949e-08 -1.5779066e-08 -4.3262369e-08 -407.36093 0 449638 -407.36093 -407.36093 6.645219e-09 4.0871238e-09 5.997068e-09 9.8514653e-09 -407.36093 0 Loop time of 0.267853 on 1 procs for 559 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.360476334 -407.360933834 -407.360933834 Force two-norm initial, final = 0.948024 1.27115e-11 Force max component initial, final = 0.847239 8.4453e-12 Final line search alpha, max atom move = 1 8.4453e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21119 | 0.21119 | 0.21119 | 0.0 | 78.85 Neigh | 0.011163 | 0.011163 | 0.011163 | 0.0 | 4.17 Comm | 0.011159 | 0.011159 | 0.011159 | 0.0 | 4.17 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.04 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.17 Other | | 0.03377 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449638 -407.27101 -407.27101 -320.1117 -855.84755 -387.99142 283.50388 -407.27101 0 449700 -407.27155 -407.27155 8.978904 20.363236 -1.2440671 7.8175428 -407.27155 0 449800 -407.27156 -407.27156 -1.2048871 -1.287899 1.0362348 -3.3629969 -407.27156 0 449900 -407.27156 -407.27156 -0.67027505 -1.385555 -0.32289198 -0.30237818 -407.27156 0 450000 -407.27156 -407.27156 -0.1077521 -0.11487042 -0.071156804 -0.13722907 -407.27156 0 450100 -407.27156 -407.27156 -0.00033578517 -0.0006087421 -0.00079688305 0.00039826964 -407.27156 0 450200 -407.27156 -407.27156 -2.1856178e-06 -2.9508631e-05 -1.1404312e-05 3.435609e-05 -407.27156 0 450300 -407.27156 -407.27156 3.7609213e-07 2.5271793e-07 -1.008284e-06 1.8838424e-06 -407.27156 0 450384 -407.27156 -407.27156 6.774934e-08 4.8049239e-07 2.8297038e-07 -5.6021475e-07 -407.27156 0 Loop time of 0.349278 on 1 procs for 746 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.271011414 -407.271557744 -407.271557744 Force two-norm initial, final = 0.845313 6.8227e-10 Force max component initial, final = 0.733875 4.80158e-10 Final line search alpha, max atom move = 1 4.80158e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28105 | 0.28105 | 0.28105 | 0.0 | 80.47 Neigh | 0.010232 | 0.010232 | 0.010232 | 0.0 | 2.93 Comm | 0.014109 | 0.014109 | 0.014109 | 0.0 | 4.04 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.18 Other | | 0.04312 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450384 -407.19108 -407.19108 -216.25161 -696.12142 -287.73349 335.10008 -407.19108 0 450400 -407.19162 -407.19162 -14.257516 -11.127158 -27.531598 -4.1137926 -407.19162 0 450500 -407.19169 -407.19169 0.515507 0.52014747 1.0817544 -0.055380825 -407.19169 0 450600 -407.19169 -407.19169 -0.012594732 -0.0095941275 0.1199335 -0.14812357 -407.19169 0 450700 -407.19169 -407.19169 -0.023159109 0.053305483 -0.05609496 -0.066687849 -407.19169 0 450800 -407.19169 -407.19169 -0.00037047659 -0.00065549569 -0.00089335225 0.00043741816 -407.19169 0 450900 -407.19169 -407.19169 1.2890167e-07 1.3831762e-07 8.5934639e-08 1.6245277e-07 -407.19169 0 450951 -407.19169 -407.19169 -5.1027568e-08 -3.7473472e-08 -4.3993102e-08 -7.1616131e-08 -407.19169 0 Loop time of 0.281765 on 1 procs for 567 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.191082809 -407.191690281 -407.191690281 Force two-norm initial, final = 0.71251 7.93693e-11 Force max component initial, final = 0.596798 6.13761e-11 Final line search alpha, max atom move = 1 6.13761e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22085 | 0.22085 | 0.22085 | 0.0 | 78.38 Neigh | 0.013376 | 0.013376 | 0.013376 | 0.0 | 4.75 Comm | 0.011612 | 0.011612 | 0.011612 | 0.0 | 4.12 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.04 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.18 Other | | 0.03531 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450951 -407.12382 -407.12382 -127.97555 -536.64292 -188.0705 340.78677 -407.12382 0 451000 -407.12437 -407.12437 -44.323729 -32.991846 -64.03091 -35.94843 -407.12437 0 451100 -407.1244 -407.1244 -2.7723338 -1.4495603 -3.9325804 -2.9348608 -407.1244 0 451200 -407.1244 -407.1244 0.022038655 -0.39783799 1.0883131 -0.62435916 -407.1244 0 451300 -407.1244 -407.1244 0.0010026376 0.0014527761 0.00038699484 0.0011681419 -407.1244 0 451400 -407.1244 -407.1244 4.3687997e-08 2.8770764e-07 -5.6764023e-07 4.1099659e-07 -407.1244 0 451472 -407.1244 -407.1244 1.6320692e-09 -1.2893731e-08 2.9080439e-10 1.7499134e-08 -407.1244 0 Loop time of 0.286516 on 1 procs for 521 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 = -407.123821035 -407.124397831 -407.124397831 Force two-norm initial, final = 0.5756 2.02252e-11 Force max component initial, final = 0.460023 1.49968e-11 Final line search alpha, max atom move = 1 1.49968e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21926 | 0.21926 | 0.21926 | 0.0 | 76.53 Neigh | 0.019821 | 0.019821 | 0.019821 | 0.0 | 6.92 Comm | 0.012143 | 0.012143 | 0.012143 | 0.0 | 4.24 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.17 Other | | 0.03469 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451472 -407.07246 -407.07246 -50.110024 -361.73648 -109.26927 320.67568 -407.07246 0 451500 -407.0729 -407.0729 3.2140422 -4.6320702 14.25957 0.014627008 -407.0729 0 451600 -407.07294 -407.07294 0.97501344 3.1789728 -3.6609336 3.4070011 -407.07294 0 451700 -407.07294 -407.07294 0.2044971 0.11366321 -0.36891043 0.86873852 -407.07294 0 451800 -407.07294 -407.07294 0.43925856 0.41289434 0.29954169 0.60533965 -407.07294 0 451900 -407.07294 -407.07294 0.20163043 0.085069594 0.49265897 0.027162726 -407.07294 0 452000 -407.07294 -407.07294 1.9021204e-06 -3.2512302e-05 -4.0856369e-06 4.23043e-05 -407.07294 0 452100 -407.07294 -407.07294 -3.6016147e-07 -2.9871724e-07 -3.4281784e-07 -4.3894934e-07 -407.07294 0 452200 -407.07294 -407.07294 -2.6543948e-11 4.8602928e-09 -2.6865452e-10 -4.6712701e-09 -407.07294 0 452271 -407.07294 -407.07294 7.3696717e-09 2.6271155e-08 -1.619504e-09 -2.5426356e-09 -407.07294 0 Loop time of 0.391538 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.072457702 -407.072944231 -407.072944231 Force two-norm initial, final = 0.433451 2.31099e-11 Force max component initial, final = 0.310075 2.25233e-11 Final line search alpha, max atom move = 1 2.25233e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31186 | 0.31186 | 0.31186 | 0.0 | 79.65 Neigh | 0.014115 | 0.014115 | 0.014115 | 0.0 | 3.60 Comm | 0.015857 | 0.015857 | 0.015857 | 0.0 | 4.05 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.05 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.18 Other | | 0.04884 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452271 -407.03944 -407.03944 -8.893171 -206.89295 -63.886434 244.09987 -407.03944 0 452300 -407.03971 -407.03971 5.7088172 1.304028 6.2967958 9.5256278 -407.03971 0 452400 -407.03973 -407.03973 1.646294 -0.079123437 2.9911033 2.0269023 -407.03973 0 452500 -407.03973 -407.03973 0.023003385 0.086125848 -0.32307365 0.30595795 -407.03973 0 452600 -407.03973 -407.03973 -0.03634007 0.26678997 -0.27899754 -0.096812641 -407.03973 0 452700 -407.03973 -407.03973 0.0041922462 0.014437929 -0.00047126379 -0.0013899261 -407.03973 0 452800 -407.03973 -407.03973 -6.6329108e-07 1.5935263e-06 2.8155457e-06 -6.3989452e-06 -407.03973 0 452855 -407.03973 -407.03973 -2.4431306e-06 -2.8064142e-06 -2.5128896e-06 -2.0100881e-06 -407.03973 0 Loop time of 0.284684 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.039439393 -407.03973062 -407.03973062 Force two-norm initial, final = 0.287702 4.09392e-09 Force max component initial, final = 0.20924 2.40592e-09 Final line search alpha, max atom move = 1 2.40592e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.233 | 0.233 | 0.233 | 0.0 | 81.85 Neigh | 0.0030096 | 0.0030096 | 0.0030096 | 0.0 | 1.06 Comm | 0.011257 | 0.011257 | 0.011257 | 0.0 | 3.95 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.18 Other | | 0.0368 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 452855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452855 -407.02507 -407.02507 -1.1824588 -86.494291 -32.434799 115.38171 -407.02507 0 452900 -407.02515 -407.02515 1.9672396 -9.9694366 13.195425 2.6757299 -407.02515 0 453000 -407.02516 -407.02516 0.26125608 -2.7518922 3.9992023 -0.46354183 -407.02516 0 453100 -407.02516 -407.02516 0.24596478 -0.14195083 -0.013207472 0.89305264 -407.02516 0 453200 -407.02516 -407.02516 0.16705495 0.25641823 0.10206572 0.1426809 -407.02516 0 453300 -407.02516 -407.02516 0.034351105 0.011033554 0.069936467 0.022083295 -407.02516 0 453400 -407.02516 -407.02516 0.0032312204 0.0056896232 0.0021538819 0.0018501563 -407.02516 0 453500 -407.02516 -407.02516 0.001857033 0.0017746594 0.0016354172 0.0021610224 -407.02516 0 453600 -407.02516 -407.02516 -0.00011837855 -0.00019700683 -3.2850048e-05 -0.00012527877 -407.02516 0 453632 -407.02516 -407.02516 -1.1487687e-05 -7.7531198e-05 -9.4686424e-05 0.00013775456 -407.02516 0 Loop time of 0.366136 on 1 procs for 777 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.025066555 -407.02515883 -407.02515883 Force two-norm initial, final = 0.132368 1.58222e-07 Force max component initial, final = 0.0989066 1.1808e-07 Final line search alpha, max atom move = 1 1.1808e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29941 | 0.29941 | 0.29941 | 0.0 | 81.78 Neigh | 0.0045824 | 0.0045824 | 0.0045824 | 0.0 | 1.25 Comm | 0.01446 | 0.01446 | 0.01446 | 0.0 | 3.95 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.04 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.19 Other | | 0.04684 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 453632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453632 -407.02858 -407.02858 1.105283 21.144544 8.3856684 -26.214364 -407.02858 0 453700 -407.02861 -407.02861 1.188056 3.4297597 1.2435359 -1.1091277 -407.02861 0 453800 -407.02861 -407.02861 0.37546341 0.4261623 0.3238959 0.37633204 -407.02861 0 453900 -407.02861 -407.02861 0.30245216 0.24706397 0.18938154 0.47091097 -407.02861 0 454000 -407.02861 -407.02861 0.0097750248 0.04004524 0.050265871 -0.060986037 -407.02861 0 454100 -407.02861 -407.02861 0.00010972992 0.00047311367 -0.00047010341 0.00032617951 -407.02861 0 454200 -407.02861 -407.02861 1.4952038e-05 0.00017575357 -0.00018893751 5.8040049e-05 -407.02861 0 454259 -407.02861 -407.02861 -2.9579791e-07 1.1549657e-06 5.5728479e-07 -2.5996442e-06 -407.02861 0 Loop time of 0.338867 on 1 procs for 627 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.028584788 -407.028610071 -407.028610071 Force two-norm initial, final = 0.0358329 4.06691e-09 Force max component initial, final = 0.0224716 2.2285e-09 Final line search alpha, max atom move = 1 2.2285e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28142 | 0.28142 | 0.28142 | 0.0 | 83.05 Neigh | 0.0031612 | 0.0031612 | 0.0031612 | 0.0 | 0.93 Comm | 0.012521 | 0.012521 | 0.012521 | 0.0 | 3.69 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.18 Other | | 0.04105 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 454259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454259 -407.05017 -407.05017 3.8692361 129.42312 47.565758 -165.38116 -407.05017 0 454300 -407.05032 -407.05032 -24.966369 -6.9066286 -39.836922 -28.155556 -407.05032 0 454400 -407.05033 -407.05033 -0.71395965 0.51499062 2.8578419 -5.5147114 -407.05033 0 454500 -407.05033 -407.05033 -0.15520096 0.4426914 -0.12685206 -0.78144222 -407.05033 0 454600 -407.05033 -407.05033 0.30689818 0.51084251 0.22914254 0.18070949 -407.05033 0 454700 -407.05033 -407.05033 -0.10167916 -0.15533181 -0.014179153 -0.13552652 -407.05033 0 454800 -407.05033 -407.05033 -0.0056680808 -0.031814781 0.015979231 -0.0011686924 -407.05033 0 454900 -407.05033 -407.05033 -0.0035084601 -0.0017468226 0.00056149379 -0.0093400516 -407.05033 0 455000 -407.05033 -407.05033 1.8408343e-05 5.3564643e-05 4.4610432e-05 -4.2950045e-05 -407.05033 0 455100 -407.05033 -407.05033 -2.1651723e-09 8.2736561e-09 2.7067004e-08 -4.1836177e-08 -407.05033 0 455146 -407.05033 -407.05033 1.9441276e-07 2.0407591e-07 1.4084797e-07 2.3831441e-07 -407.05033 0 Loop time of 0.51422 on 1 procs for 887 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.050169918 -407.050330765 -407.050330765 Force two-norm initial, final = 0.191108 2.97242e-10 Force max component initial, final = 0.141768 2.04301e-10 Final line search alpha, max atom move = 1 2.04301e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41582 | 0.41582 | 0.41582 | 0.0 | 80.86 Neigh | 0.0081754 | 0.0081754 | 0.0081754 | 0.0 | 1.59 Comm | 0.020688 | 0.020688 | 0.020688 | 0.0 | 4.02 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.04 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.19 Other | | 0.06835 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 455146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455146 -407.09036 -407.09036 21.499183 257.14516 79.002578 -271.65019 -407.09036 0 455200 -407.09071 -407.09071 16.577774 5.9148845 14.994437 28.824001 -407.09071 0 455300 -407.09072 -407.09072 0.40208226 7.3979234 -6.1173166 -0.074360041 -407.09072 0 455400 -407.09072 -407.09072 -0.2997555 -0.44477174 0.025281403 -0.47977617 -407.09072 0 455500 -407.09072 -407.09072 -0.26325622 -0.28114565 -0.21931845 -0.28930456 -407.09072 0 455600 -407.09072 -407.09072 -0.037388486 -0.2446968 -0.14738305 0.2799144 -407.09072 0 455700 -407.09072 -407.09072 0.073737308 0.047150146 0.026686369 0.14737541 -407.09072 0 455800 -407.09072 -407.09072 0.0040093468 0.0066023011 0.016798071 -0.011372332 -407.09072 0 455900 -407.09072 -407.09072 -1.6053454e-05 -0.0044838547 -0.009294824 0.013730518 -407.09072 0 456000 -407.09072 -407.09072 1.3796881e-05 1.3873832e-05 1.231682e-05 1.519999e-05 -407.09072 0 456100 -407.09072 -407.09072 7.6003053e-08 1.5733124e-07 -9.9375763e-09 8.0615498e-08 -407.09072 0 456200 -407.09072 -407.09072 4.7189651e-10 2.7184126e-09 -2.5933038e-09 1.2905807e-09 -407.09072 0 456212 -407.09072 -407.09072 -1.7578943e-09 -1.9789341e-09 -4.6108935e-10 -2.8336595e-09 -407.09072 0 Loop time of 0.553055 on 1 procs for 1066 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.090362112 -407.090721485 -407.090721485 Force two-norm initial, final = 0.336024 3.23223e-12 Force max component initial, final = 0.23286 2.42931e-12 Final line search alpha, max atom move = 1 2.42931e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44355 | 0.44355 | 0.44355 | 0.0 | 80.20 Neigh | 0.01289 | 0.01289 | 0.01289 | 0.0 | 2.33 Comm | 0.025845 | 0.025845 | 0.025845 | 0.0 | 4.67 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.06 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.19 Other | | 0.06941 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456212 -407.1481 -407.1481 82.750895 423.18264 136.99511 -311.92507 -407.1481 0 456300 -407.14859 -407.14859 1.1528283 1.2606703 1.2404513 0.9573632 -407.14859 0 456400 -407.14859 -407.14859 0.3599174 0.28427922 0.48122161 0.31425136 -407.14859 0 456500 -407.14859 -407.14859 -0.09108295 -0.16450201 0.004583414 -0.11333025 -407.14859 0 456600 -407.14859 -407.14859 -0.027657768 0.066599564 -0.038760975 -0.11081189 -407.14859 0 456700 -407.14859 -407.14859 -0.015273246 -0.029504196 0.002159389 -0.018474932 -407.14859 0 456800 -407.14859 -407.14859 -0.0054786724 -0.0067296102 -0.0047046732 -0.0050017338 -407.14859 0 456900 -407.14859 -407.14859 -0.0029831084 -0.0021654817 -0.010240527 0.0034566838 -407.14859 0 457000 -407.14859 -407.14859 -0.00038994964 -0.0003407673 -0.00022441653 -0.0006046651 -407.14859 0 457077 -407.14859 -407.14859 2.2342789e-05 2.1995786e-05 2.0433988e-05 2.4598594e-05 -407.14859 0 Loop time of 0.423793 on 1 procs for 865 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 = -407.148100794 -407.148590342 -407.148590342 Force two-norm initial, final = 0.473488 3.62494e-08 Force max component initial, final = 0.362746 2.10897e-08 Final line search alpha, max atom move = 1 2.10897e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33992 | 0.33992 | 0.33992 | 0.0 | 80.21 Neigh | 0.013479 | 0.013479 | 0.013479 | 0.0 | 3.18 Comm | 0.01715 | 0.01715 | 0.01715 | 0.0 | 4.05 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.04 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.17 Other | | 0.05235 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457077 -407.22046 -407.22046 170.60157 592.65718 226.04494 -306.89741 -407.22046 0 457100 -407.22093 -407.22093 -62.642361 -45.197854 -10.954471 -131.77476 -407.22093 0 457200 -407.22098 -407.22098 2.1305581 3.158049 1.8445369 1.3890882 -407.22098 0 457300 -407.22098 -407.22098 -0.084992758 -0.91080901 0.36150356 0.29432718 -407.22098 0 457400 -407.22098 -407.22098 -0.058678655 0.21330592 -0.20446609 -0.1848758 -407.22098 0 457500 -407.22098 -407.22098 -0.00092524623 -0.011194757 0.014173301 -0.0057542832 -407.22098 0 457600 -407.22098 -407.22098 -2.5713751e-06 -8.1181143e-06 -6.2077961e-06 6.6117852e-06 -407.22098 0 457700 -407.22098 -407.22098 -1.9120126e-07 1.2911969e-06 -1.2095012e-06 -6.5529946e-07 -407.22098 0 457800 -407.22098 -407.22098 -1.0170479e-08 -1.2633158e-08 -7.2275324e-09 -1.0650747e-08 -407.22098 0 457900 -407.22098 -407.22098 -1.7591841e-09 -1.8325322e-09 -5.8905778e-10 -2.8559622e-09 -407.22098 0 457912 -407.22098 -407.22098 -6.168825e-11 -4.9835581e-10 -7.3416919e-10 1.0474603e-09 -407.22098 0 Loop time of 0.378947 on 1 procs for 835 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.220460373 -407.22098285 -407.22098285 Force two-norm initial, final = 0.610163 1.6527e-12 Force max component initial, final = 0.508027 8.98144e-13 Final line search alpha, max atom move = 1 8.98144e-13 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30644 | 0.30644 | 0.30644 | 0.0 | 80.87 Neigh | 0.011081 | 0.011081 | 0.011081 | 0.0 | 2.92 Comm | 0.015127 | 0.015127 | 0.015127 | 0.0 | 3.99 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.04 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.17 Other | | 0.0455 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457912 -407.30406 -407.30406 263.68387 746.59944 326.41297 -281.96081 -407.30406 0 458000 -407.30456 -407.30456 -1.4060288 -1.3674431 -0.27727277 -2.5733706 -407.30456 0 458100 -407.30457 -407.30457 -0.094488205 -0.085910626 -0.098532405 -0.099021583 -407.30457 0 458200 -407.30457 -407.30457 0.00015951886 0.010321155 0.01543049 -0.025273088 -407.30457 0 458300 -407.30457 -407.30457 -0.00040377797 0.0017602965 -0.0022681194 -0.00070351104 -407.30457 0 458400 -407.30457 -407.30457 -2.8810331e-08 5.8690542e-08 -3.9230546e-08 -1.0589099e-07 -407.30457 0 458500 -407.30457 -407.30457 -1.5800058e-09 -3.6315226e-09 1.5011279e-09 -2.6096227e-09 -407.30457 0 458501 -407.30457 -407.30457 6.5599412e-09 2.185284e-09 7.9484806e-09 9.5460591e-09 -407.30457 0 Loop time of 0.2711 on 1 procs for 589 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.30405757 -407.304567876 -407.304567876 Force two-norm initial, final = 0.743572 1.15308e-11 Force max component initial, final = 0.640042 8.18672e-12 Final line search alpha, max atom move = 1 8.18672e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21792 | 0.21792 | 0.21792 | 0.0 | 80.38 Neigh | 0.0094852 | 0.0094852 | 0.0094852 | 0.0 | 3.50 Comm | 0.010898 | 0.010898 | 0.010898 | 0.0 | 4.02 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.18 Other | | 0.03222 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458501 -407.39635 -407.39635 370.14234 911.94534 421.5238 -223.04211 -407.39635 0 458600 -407.39679 -407.39679 1.9455841 -0.0029915545 2.8156601 3.0240838 -407.39679 0 458700 -407.39679 -407.39679 0.13063864 0.30252568 -0.70353539 0.79292564 -407.39679 0 458800 -407.39679 -407.39679 0.004127326 0.078540853 0.072802745 -0.13896162 -407.39679 0 458900 -407.39679 -407.39679 0.00098273317 0.0014545769 0.0036061058 -0.0021124832 -407.39679 0 458951 -407.39679 -407.39679 -0.00074406911 -0.0057891282 0.0074910676 -0.0039341467 -407.39679 0 Loop time of 0.21244 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.396349241 -407.396789541 -407.396789541 Force two-norm initial, final = 0.884789 9.45991e-06 Force max component initial, final = 0.781911 6.42418e-06 Final line search alpha, max atom move = 1 6.42418e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16843 | 0.16843 | 0.16843 | 0.0 | 79.28 Neigh | 0.0091462 | 0.0091462 | 0.0091462 | 0.0 | 4.31 Comm | 0.0086699 | 0.0086699 | 0.0086699 | 0.0 | 4.08 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.03 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.21 Other | | 0.02569 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458951 -407.49288 -407.49288 401.78747 981.81917 429.63861 -206.09537 -407.49288 0 459000 -407.4933 -407.4933 -2.4787931 -5.2869877 -6.3147021 4.1653106 -407.4933 0 459100 -407.49331 -407.49331 -0.61143063 -0.87938771 -1.0898673 0.13496309 -407.49331 0 459200 -407.49331 -407.49331 -0.25724994 -0.44455068 -0.17305364 -0.15414551 -407.49331 0 459300 -407.49331 -407.49331 0.0076290049 0.015652895 0.022678885 -0.015444766 -407.49331 0 459400 -407.49331 -407.49331 3.7851256e-05 1.8946577e-05 5.2538974e-05 4.2068218e-05 -407.49331 0 459500 -407.49331 -407.49331 -8.1310092e-09 2.2081668e-07 1.3090256e-07 -3.7611226e-07 -407.49331 0 459569 -407.49331 -407.49331 7.2548298e-09 7.8123054e-09 8.5765118e-09 5.3756723e-09 -407.49331 0 Loop time of 0.283584 on 1 procs for 618 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.492881771 -407.493307886 -407.493307886 Force two-norm initial, final = 0.937737 1.37854e-11 Force max component initial, final = 0.842023 7.35711e-12 Final line search alpha, max atom move = 1 7.35711e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22394 | 0.22394 | 0.22394 | 0.0 | 78.97 Neigh | 0.011955 | 0.011955 | 0.011955 | 0.0 | 4.22 Comm | 0.011871 | 0.011871 | 0.011871 | 0.0 | 4.19 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.04 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.17 Other | | 0.03523 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459569 -407.58126 -407.58126 313.73637 867.69334 334.04845 -260.53268 -407.58126 0 459600 -407.58174 -407.58174 -17.117082 -4.136876 -18.065919 -29.148452 -407.58174 0 459700 -407.58176 -407.58176 -0.63271122 -0.73185481 -0.71133598 -0.45494288 -407.58176 0 459800 -407.58176 -407.58176 0.36344403 1.6814114 -0.16540586 -0.42567343 -407.58176 0 459900 -407.58176 -407.58176 0.021191917 0.017260033 0.013008259 0.033307459 -407.58176 0 459990 -407.58176 -407.58176 -0.00024666438 -2.5090429e-05 -0.00039551411 -0.0003193886 -407.58176 0 Loop time of 0.205034 on 1 procs for 421 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.581264038 -407.581762861 -407.581762861 Force two-norm initial, final = 0.831298 4.37667e-07 Force max component initial, final = 0.744348 3.39364e-07 Final line search alpha, max atom move = 1 3.39364e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15799 | 0.15799 | 0.15799 | 0.0 | 77.05 Neigh | 0.012798 | 0.012798 | 0.012798 | 0.0 | 6.24 Comm | 0.0087247 | 0.0087247 | 0.0087247 | 0.0 | 4.26 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.05 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.19 Other | | 0.02503 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459990 -407.64443 -407.64443 324.70161 876.9038 284.6556 -187.45458 -407.64443 0 460000 -407.64477 -407.64477 -27.636909 16.708088 -27.824271 -71.794545 -407.64477 0 460100 -407.64482 -407.64482 -1.3681517 -0.55478585 0.56466541 -4.1143348 -407.64482 0 460200 -407.64482 -407.64482 -0.31242283 -0.8194625 0.078357347 -0.19616334 -407.64482 0 460300 -407.64482 -407.64482 0.21310456 -0.13689235 -0.10535296 0.88155897 -407.64482 0 460400 -407.64482 -407.64482 -0.30576546 -0.17311531 -0.35138912 -0.39279197 -407.64482 0 460500 -407.64482 -407.64482 -0.0098698488 -0.0076263865 -0.011431054 -0.010552106 -407.64482 0 460600 -407.64482 -407.64482 -0.0080506826 -0.011176948 -0.011444763 -0.0015303372 -407.64482 0 460700 -407.64482 -407.64482 -0.0054458929 -0.0074364537 -0.0034685901 -0.0054326348 -407.64482 0 460768 -407.64482 -407.64482 -2.1423498e-06 4.2786901e-05 -3.329997e-05 -1.591398e-05 -407.64482 0 Loop time of 0.346724 on 1 procs for 778 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.6444322 -407.644822306 -407.644822306 Force two-norm initial, final = 0.809245 4.87108e-08 Force max component initial, final = 0.752413 3.67036e-08 Final line search alpha, max atom move = 1 3.67036e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28068 | 0.28068 | 0.28068 | 0.0 | 80.95 Neigh | 0.0082674 | 0.0082674 | 0.0082674 | 0.0 | 2.38 Comm | 0.014235 | 0.014235 | 0.014235 | 0.0 | 4.11 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.04 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.20 Other | | 0.04271 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460768 -407.67537 -407.67537 373.62826 874.14339 288.72559 -41.984207 -407.67537 0 460800 -407.67557 -407.67557 -2.8237677 -2.2692459 4.9580703 -11.160128 -407.67557 0 460900 -407.67557 -407.67557 -2.6921967 -3.5431173 -1.7120768 -2.8213959 -407.67557 0 461000 -407.67557 -407.67557 0.0046344215 0.048670861 -0.043608715 0.0088411184 -407.67557 0 461100 -407.67557 -407.67557 0.020466606 0.096324018 -0.02908996 -0.0058342407 -407.67557 0 461200 -407.67557 -407.67557 -0.0026436629 0.010949179 -0.0093217802 -0.0095583877 -407.67557 0 461300 -407.67557 -407.67557 -0.00025249077 9.8621032e-05 -0.0010406304 0.00018453703 -407.67557 0 461400 -407.67557 -407.67557 -0.001043207 -0.0015741768 -0.00030459457 -0.0012508496 -407.67557 0 461500 -407.67557 -407.67557 -6.3199724e-07 6.6331386e-06 -6.5031015e-06 -2.0260289e-06 -407.67557 0 Loop time of 0.368928 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.675367527 -407.67556842 -407.67556842 Force two-norm initial, final = 0.791179 1.26226e-07 Force max component initial, final = 0.750215 2.90057e-08 Final line search alpha, max atom move = 1 2.90057e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29819 | 0.29819 | 0.29819 | 0.0 | 80.83 Neigh | 0.0057364 | 0.0057364 | 0.0057364 | 0.0 | 1.55 Comm | 0.015128 | 0.015128 | 0.015128 | 0.0 | 4.10 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.04 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.19 Other | | 0.04902 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 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 : 461500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461500 -407.68762 -407.68762 248.33603 501.28333 279.98928 -36.264522 -407.68762 0 461600 -407.68773 -407.68773 2.3752134 2.0256903 1.1925331 3.9074167 -407.68773 0 461700 -407.68773 -407.68773 -0.14397421 -0.8018033 0.00084068166 0.36903999 -407.68773 0 461800 -407.68774 -407.68774 -0.25514094 0.12057135 -0.18461339 -0.70138077 -407.68774 0 461900 -407.68774 -407.68774 0.06562952 1.1920228 0.12120125 -1.1163355 -407.68774 0 462000 -407.68774 -407.68774 0.045186421 0.02905535 0.047711037 0.058792875 -407.68774 0 462100 -407.68774 -407.68774 0.0027217413 0.0023789636 0.0028965152 0.0028897451 -407.68774 0 462152 -407.68774 -407.68774 0.00055111005 0.0010642806 0.00030399431 0.00028505521 -407.68774 0 Loop time of 0.337276 on 1 procs for 652 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.687619812 -407.687735191 -407.687735191 Force two-norm initial, final = 0.494446 1.67356e-06 Force max component initial, final = 0.43033 9.13581e-07 Final line search alpha, max atom move = 1 9.13581e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27182 | 0.27182 | 0.27182 | 0.0 | 80.59 Neigh | 0.0065596 | 0.0065596 | 0.0065596 | 0.0 | 1.94 Comm | 0.013685 | 0.013685 | 0.013685 | 0.0 | 4.06 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.04 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.19 Other | | 0.04446 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462152 -407.70287 -407.70287 -42.052582 -199.83818 259.84539 -186.16496 -407.70287 0 462200 -407.70314 -407.70314 4.5845761 7.020869 2.5771165 4.1557427 -407.70314 0 462300 -407.70316 -407.70316 0.59907032 1.5353004 -0.6815247 0.94343523 -407.70316 0 462400 -407.70316 -407.70316 -0.47222796 -2.2417805 1.3457124 -0.52061577 -407.70316 0 462500 -407.70316 -407.70316 -0.11381085 -0.31491403 -0.0093414639 -0.017177054 -407.70316 0 462600 -407.70316 -407.70316 -0.00098899129 -0.0012729736 -0.0018457352 0.00015173489 -407.70316 0 462700 -407.70316 -407.70316 -3.4842987e-06 1.0076927e-05 -2.3114236e-05 2.5844125e-06 -407.70316 0 462800 -407.70316 -407.70316 -5.1351198e-08 3.7951056e-08 6.7414433e-08 -2.5941908e-07 -407.70316 0 462900 -407.70316 -407.70316 5.9770976e-09 3.5109336e-08 -1.4229615e-08 -2.9484278e-09 -407.70316 0 463000 -407.70316 -407.70316 -5.827946e-09 6.6246905e-09 -5.9860504e-09 -1.8122478e-08 -407.70316 0 463100 -407.70316 -407.70316 1.1227763e-08 1.0227169e-08 5.0181286e-09 1.843799e-08 -407.70316 0 463200 -407.70316 -407.70316 -1.420475e-09 1.1945316e-09 -3.1849608e-09 -2.2709956e-09 -407.70316 0 463205 -407.70316 -407.70316 1.5850172e-09 -9.7660428e-10 3.7723737e-09 1.9592821e-09 -407.70316 0 Loop time of 0.516969 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.702874345 -407.703158463 -407.703158463 Force two-norm initial, final = 0.327058 4.62524e-12 Force max component initial, final = 0.223103 3.23813e-12 Final line search alpha, max atom move = 1 3.23813e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41996 | 0.41996 | 0.41996 | 0.0 | 81.24 Neigh | 0.0072727 | 0.0072727 | 0.0072727 | 0.0 | 1.41 Comm | 0.020892 | 0.020892 | 0.020892 | 0.0 | 4.04 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.04 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.21 Other | | 0.06757 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463205 -407.72308 -407.72308 -288.73389 -828.15033 250.62786 -288.67919 -407.72308 0 463300 -407.7237 -407.7237 -3.0020534 -0.47947308 2.3152232 -10.841911 -407.7237 0 463400 -407.7237 -407.7237 0.38937391 0.58651301 0.50791049 0.073698233 -407.7237 0 463500 -407.7237 -407.7237 -0.47352487 -0.4139044 -0.6189548 -0.3877154 -407.7237 0 463600 -407.7237 -407.7237 -0.16504417 -0.25973403 -0.21575289 -0.019645581 -407.7237 0 463700 -407.7237 -407.7237 -0.0042966776 -0.0020891891 -0.014544589 0.003743745 -407.7237 0 463800 -407.7237 -407.7237 -0.0036246215 -0.0054356903 -0.0023229772 -0.0031151972 -407.7237 0 463900 -407.7237 -407.7237 -0.0036645461 -0.00073799329 -0.0039116604 -0.0063439847 -407.7237 0 463950 -407.7237 -407.7237 -8.0172975e-06 -5.2830516e-05 2.949152e-05 -7.1289683e-07 -407.7237 0 Loop time of 0.390765 on 1 procs for 745 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.723080671 -407.723704816 -407.723704816 Force two-norm initial, final = 0.785825 2.85739e-07 Force max component initial, final = 0.711002 7.01615e-08 Final line search alpha, max atom move = 1 7.01615e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31211 | 0.31211 | 0.31211 | 0.0 | 79.87 Neigh | 0.0099263 | 0.0099263 | 0.0099263 | 0.0 | 2.54 Comm | 0.015968 | 0.015968 | 0.015968 | 0.0 | 4.09 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.04 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.19 Other | | 0.05188 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463950 -407.73074 -407.73074 -289.4424 -1000.1088 289.76418 -157.98262 -407.73074 0 464000 -407.73126 -407.73126 -0.92088455 -3.8437996 1.8563679 -0.77522198 -407.73126 0 464100 -407.73127 -407.73127 4.2300951 1.4903208 6.9163383 4.2836261 -407.73127 0 464200 -407.73127 -407.73127 -0.55999525 -1.3041039 0.94660278 -1.3224846 -407.73127 0 464300 -407.73127 -407.73127 0.11822897 0.11776691 0.12783725 0.10908277 -407.73127 0 464400 -407.73127 -407.73127 -0.020753717 -0.02035945 -0.024242274 -0.017659426 -407.73127 0 464437 -407.73127 -407.73127 0.0073952332 0.0099619577 0.0055089734 0.0067147685 -407.73127 0 Loop time of 0.229266 on 1 procs for 487 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.730736923 -407.731274329 -407.731274329 Force two-norm initial, final = 0.905435 1.14702e-05 Force max component initial, final = 0.858431 8.55437e-06 Final line search alpha, max atom move = 1 8.55437e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17578 | 0.17578 | 0.17578 | 0.0 | 76.67 Neigh | 0.012476 | 0.012476 | 0.012476 | 0.0 | 5.44 Comm | 0.01009 | 0.01009 | 0.01009 | 0.0 | 4.40 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.04 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.20 Other | | 0.03038 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 464437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464437 -407.71318 -407.71318 -64.924994 -711.20605 361.84455 154.58652 -407.71318 0 464500 -407.71384 -407.71384 -1.2361095 -1.1658339 -1.8706618 -0.67183275 -407.71384 0 464600 -407.71385 -407.71385 0.6214801 1.0944734 -2.3203937 3.0903606 -407.71385 0 464700 -407.71386 -407.71386 -0.46052721 -0.3380879 -0.16339467 -0.88009907 -407.71386 0 464800 -407.71386 -407.71386 0.091525731 -0.34041681 -0.33030982 0.94530382 -407.71386 0 464900 -407.71386 -407.71386 -6.814688e-05 -0.00012587888 -0.00015262169 7.4059933e-05 -407.71386 0 464905 -407.71386 -407.71386 0.00098999134 0.0011127181 0.00091299649 0.00094425945 -407.71386 0 Loop time of 0.22946 on 1 procs for 468 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.713178855 -407.713855862 -407.713855862 Force two-norm initial, final = 0.702277 1.47939e-06 Force max component initial, final = 0.610339 9.5542e-07 Final line search alpha, max atom move = 1 9.5542e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17334 | 0.17334 | 0.17334 | 0.0 | 75.54 Neigh | 0.014996 | 0.014996 | 0.014996 | 0.0 | 6.54 Comm | 0.010328 | 0.010328 | 0.010328 | 0.0 | 4.50 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.04 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.19 Other | | 0.03028 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 464905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464905 -407.67012 -407.67012 147.00386 -326.00057 329.27124 437.7409 -407.67012 0 465000 -407.67141 -407.67141 15.072821 9.527066 20.946235 14.745163 -407.67141 0 465100 -407.67141 -407.67141 -2.7348412 -2.53957 -4.7604965 -0.90445701 -407.67141 0 465200 -407.67141 -407.67141 -0.35939973 -0.11482282 -0.054255992 -0.90912039 -407.67141 0 465300 -407.67141 -407.67141 -0.27852773 -0.24348439 -0.5110427 -0.081056089 -407.67141 0 465400 -407.67141 -407.67141 -0.032980039 -0.032257685 -0.023687463 -0.042994971 -407.67141 0 465500 -407.67142 -407.67142 -0.022957441 0.0022964997 -0.019319874 -0.051848947 -407.67142 0 465600 -407.67142 -407.67142 0.18684932 0.65918931 0.20391365 -0.30255501 -407.67142 0 465700 -407.67142 -407.67142 0.012821308 0.015828187 0.0082507582 0.014384979 -407.67142 0 465800 -407.67142 -407.67142 0.0011693788 0.00080885604 0.0013297681 0.0013695124 -407.67142 0 465892 -407.67142 -407.67142 1.9138388e-07 1.1974514e-06 -9.951051e-07 3.7180531e-07 -407.67142 0 Loop time of 0.591934 on 1 procs for 987 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.670117984 -407.671415066 -407.671415066 Force two-norm initial, final = 0.563054 3.149e-09 Force max component initial, final = 0.375658 1.02814e-09 Final line search alpha, max atom move = 1 1.02814e-09 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46559 | 0.46559 | 0.46559 | 0.0 | 78.66 Neigh | 0.018262 | 0.018262 | 0.018262 | 0.0 | 3.09 Comm | 0.022381 | 0.022381 | 0.022381 | 0.0 | 3.78 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.18 Other | | 0.08448 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465892 -407.60822 -407.60822 79.140524 -279.43243 70.851784 446.00221 -407.60822 0 465900 -407.60909 -407.60909 -44.523486 -54.941467 -42.714366 -35.914625 -407.60909 0 466000 -407.60938 -407.60938 -2.4263684 -1.0559189 -4.478554 -1.7446322 -407.60938 0 466100 -407.60939 -407.60939 -0.27040981 -0.39426207 -0.23810514 -0.17886222 -407.60939 0 466200 -407.60939 -407.60939 -0.050184533 -0.054511384 -0.059947749 -0.036094467 -407.60939 0 466256 -407.60939 -407.60939 0.0014966653 -0.012423219 0.016540144 0.00037307076 -407.60939 0 Loop time of 0.196474 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.608224713 -407.609387244 -407.609387244 Force two-norm initial, final = 0.47399 2.11825e-05 Force max component initial, final = 0.382808 1.41964e-05 Final line search alpha, max atom move = 1 1.41964e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1452 | 0.1452 | 0.1452 | 0.0 | 73.90 Neigh | 0.016736 | 0.016736 | 0.016736 | 0.0 | 8.52 Comm | 0.0088613 | 0.0088613 | 0.0088613 | 0.0 | 4.51 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.04 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.19 Other | | 0.02524 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466256 -407.53629 -407.53629 -231.91067 -596.65691 -313.05697 213.98187 -407.53629 0 466300 -407.53676 -407.53676 11.23611 -11.062864 10.234436 34.536759 -407.53676 0 466400 -407.53679 -407.53679 3.2938771 1.8312791 3.0139832 5.0363691 -407.53679 0 466500 -407.53679 -407.53679 -0.021203628 -0.089539087 0.45452305 -0.42859485 -407.53679 0 466600 -407.53679 -407.53679 0.19819631 0.42480794 0.18608679 -0.016305816 -407.53679 0 466700 -407.53679 -407.53679 -0.024484133 -0.014240421 -0.035693582 -0.023518395 -407.53679 0 466800 -407.53679 -407.53679 4.9583285e-06 8.5869996e-06 -2.6415689e-05 3.2703675e-05 -407.53679 0 466900 -407.53679 -407.53679 4.4301111e-07 -7.4309998e-07 2.0913189e-06 -1.9185569e-08 -407.53679 0 467000 -407.53679 -407.53679 1.2466147e-08 2.1044827e-07 -1.4735334e-07 -2.569649e-08 -407.53679 0 467100 -407.53679 -407.53679 1.2888161e-08 1.4425172e-08 7.2976791e-09 1.6941632e-08 -407.53679 0 467192 -407.53679 -407.53679 -3.7272393e-10 1.2473627e-08 -1.0802643e-08 -2.7891563e-09 -407.53679 0 Loop time of 0.44232 on 1 procs for 936 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.536287916 -407.536790816 -407.536790816 Force two-norm initial, final = 0.611775 1.4435e-11 Force max component initial, final = 0.512167 1.07089e-11 Final line search alpha, max atom move = 1 1.07089e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34726 | 0.34726 | 0.34726 | 0.0 | 78.51 Neigh | 0.015909 | 0.015909 | 0.015909 | 0.0 | 3.60 Comm | 0.019211 | 0.019211 | 0.019211 | 0.0 | 4.34 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.04 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.19 Other | | 0.05891 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467192 -407.46368 -407.46368 -450.59294 -845.49533 -522.35562 16.072115 -407.46368 0 467200 -407.46385 -407.46385 7.8872647 60.210585 4.9303782 -41.479169 -407.46385 0 467300 -407.46385 -407.46385 -3.5165982 -8.4696017 -3.5765229 1.4963301 -407.46385 0 467400 -407.46385 -407.46385 -0.053854384 0.36861086 0.010158412 -0.54033243 -407.46385 0 467500 -407.46385 -407.46385 0.053952067 -0.0076559055 -0.044409329 0.21392144 -407.46385 0 467600 -407.46385 -407.46385 0.0062357511 0.0036995316 0.012377931 0.0026297904 -407.46385 0 467700 -407.46385 -407.46385 -3.9141239e-08 1.3485048e-06 -7.2783289e-07 -7.3809562e-07 -407.46385 0 467800 -407.46385 -407.46385 -4.8020481e-07 -2.8771393e-07 -7.2902276e-08 -1.0799982e-06 -407.46385 0 467900 -407.46385 -407.46385 -2.3244178e-08 -1.0291131e-08 -5.0703546e-08 -8.7378573e-09 -407.46385 0 467985 -407.46385 -407.46385 -2.2344865e-09 -2.0903347e-09 -3.9583122e-09 -6.5481241e-10 -407.46385 0 Loop time of 0.364309 on 1 procs for 793 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.463681156 -407.463851632 -407.463851632 Force two-norm initial, final = 0.853169 4.33009e-12 Force max component initial, final = 0.725663 3.39666e-12 Final line search alpha, max atom move = 1 3.39666e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29427 | 0.29427 | 0.29427 | 0.0 | 80.78 Neigh | 0.002059 | 0.002059 | 0.002059 | 0.0 | 0.57 Comm | 0.01554 | 0.01554 | 0.01554 | 0.0 | 4.27 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.05 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.21 Other | | 0.05149 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 467985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467985 -407.39743 -407.39743 -442.82012 -820.88517 -498.1068 -9.4683997 -407.39743 0 468000 -407.39758 -407.39758 -3.4476789 8.5612646 -15.319136 -3.5851653 -407.39758 0 468100 -407.39758 -407.39758 -0.10039726 -0.035149023 -0.085492019 -0.18055074 -407.39758 0 468200 -407.39758 -407.39758 -0.17841267 -0.12042835 -0.17595885 -0.23885081 -407.39758 0 468300 -407.39758 -407.39758 -0.059252713 -0.12357973 -0.041768987 -0.012409419 -407.39758 0 468400 -407.39758 -407.39758 0.040640554 0.023851627 0.043071218 0.054998816 -407.39758 0 468500 -407.39758 -407.39758 0.004575996 0.005162195 0.0056711963 0.0028945968 -407.39758 0 468600 -407.39758 -407.39758 0.0091599834 0.017550413 -0.0042946547 0.014224192 -407.39758 0 468655 -407.39758 -407.39758 -0.00054594911 -0.00094719567 0.00015821441 -0.00084886608 -407.39758 0 Loop time of 0.328961 on 1 procs for 670 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.397432209 -407.39758331 -407.39758331 Force two-norm initial, final = 0.823906 1.93083e-06 Force max component initial, final = 0.704319 8.12726e-07 Final line search alpha, max atom move = 1 8.12726e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27045 | 0.27045 | 0.27045 | 0.0 | 82.21 Neigh | 0.0020635 | 0.0020635 | 0.0020635 | 0.0 | 0.63 Comm | 0.013098 | 0.013098 | 0.013098 | 0.0 | 3.98 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.04 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.18 Other | | 0.04265 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 468655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468655 -407.34115 -407.34115 -354.80123 -672.8666 -406.01389 14.476796 -407.34115 0 468700 -407.34125 -407.34125 0.4810371 0.035389613 1.2590787 0.14864298 -407.34125 0 468772 -407.34125 -407.34125 0.020996389 0.021255434 0.0062779689 0.035455765 -407.34125 0 Loop time of 0.0592 on 1 procs for 117 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.341148332 -407.341248454 -407.341248454 Force two-norm initial, final = 0.674196 3.9472e-05 Force max component initial, final = 0.57714 3.04e-05 Final line search alpha, max atom move = 1 3.04e-05 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048091 | 0.048091 | 0.048091 | 0.0 | 81.23 Neigh | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 1.66 Comm | 0.0023491 | 0.0023491 | 0.0023491 | 0.0 | 3.97 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.18 Other | | 0.007654 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 468772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468772 -407.29779 -407.29779 -256.42643 -494.2213 -307.14295 32.084952 -407.29779 0 468800 -407.29784 -407.29784 0.7018918 0.26014507 1.1244259 0.72110446 -407.29784 0 468900 -407.29784 -407.29784 -0.33653287 -0.14280622 -0.7028569 -0.16393549 -407.29784 0 469000 -407.29785 -407.29785 -0.020474351 -0.25778346 -0.025901158 0.22226157 -407.29785 0 469100 -407.29785 -407.29785 0.055415559 0.11581494 -0.014976979 0.06540872 -407.29785 0 469200 -407.29785 -407.29785 -0.00091198888 0.0013898674 -0.0027392479 -0.0013865861 -407.29785 0 469300 -407.29785 -407.29785 -5.8958476e-07 -1.9410075e-06 -4.6983247e-06 4.8705779e-06 -407.29785 0 469342 -407.29785 -407.29785 -5.7393446e-09 9.0755582e-09 -5.3506278e-08 2.7212686e-08 -407.29785 0 Loop time of 0.28342 on 1 procs for 570 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.297786968 -407.297845016 -407.297845016 Force two-norm initial, final = 0.499797 7.36593e-11 Force max component initial, final = 0.423807 4.58785e-11 Final line search alpha, max atom move = 1 4.58785e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23229 | 0.23229 | 0.23229 | 0.0 | 81.96 Neigh | 0.0020359 | 0.0020359 | 0.0020359 | 0.0 | 0.72 Comm | 0.011269 | 0.011269 | 0.011269 | 0.0 | 3.98 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.20 Other | | 0.03714 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 469342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469342 -407.27107 -407.27107 -138.09558 -279.50636 -190.88598 56.105602 -407.27107 0 469400 -407.2711 -407.2711 -0.68598742 -1.0708061 -0.41031071 -0.57684547 -407.2711 0 469500 -407.2711 -407.2711 -0.17682295 -0.49751835 0.066382091 -0.099332579 -407.2711 0 469600 -407.2711 -407.2711 -0.15192757 -0.46124946 -0.046912532 0.052379299 -407.2711 0 469700 -407.2711 -407.2711 -0.1079105 -0.30536131 0.0058335769 -0.024203768 -407.2711 0 469779 -407.2711 -407.2711 0.0076348986 0.010406627 0.0042826763 0.0082153926 -407.2711 0 Loop time of 0.250737 on 1 procs for 437 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.271068341 -407.271098112 -407.271098112 Force two-norm initial, final = 0.294388 1.54613e-05 Force max component initial, final = 0.239642 8.92257e-06 Final line search alpha, max atom move = 1 8.92257e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18958 | 0.18958 | 0.18958 | 0.0 | 75.61 Neigh | 0.012764 | 0.012764 | 0.012764 | 0.0 | 5.09 Comm | 0.0085037 | 0.0085037 | 0.0085037 | 0.0 | 3.39 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.16 Other | | 0.03941 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 469779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469779 -407.26437 -407.26437 -20.263046 -61.948068 -45.553951 46.712881 -407.26437 0 469800 -407.26438 -407.26438 -3.9814187 -1.9198871 -5.3103269 -4.7140421 -407.26438 0 469900 -407.26438 -407.26438 -0.024026025 -0.087465059 0.18334758 -0.1679606 -407.26438 0 470000 -407.26438 -407.26438 -0.035360702 -0.017225674 -0.045840769 -0.043015661 -407.26438 0 470100 -407.26438 -407.26438 -0.0022646446 -0.0026703794 -4.3327602e-05 -0.0040802269 -407.26438 0 470158 -407.26438 -407.26438 -0.0013699776 -0.012380699 -0.0081530025 0.016423769 -407.26438 0 Loop time of 0.182843 on 1 procs for 379 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.264372786 -407.264380851 -407.264380851 Force two-norm initial, final = 0.0777098 1.91226e-05 Force max component initial, final = 0.053108 1.40795e-05 Final line search alpha, max atom move = 1 1.40795e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14889 | 0.14889 | 0.14889 | 0.0 | 81.43 Neigh | 0.0024951 | 0.0024951 | 0.0024951 | 0.0 | 1.36 Comm | 0.0074203 | 0.0074203 | 0.0074203 | 0.0 | 4.06 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.18 Other | | 0.02365 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 470158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470158 -407.27874 -407.27874 89.182931 142.74231 103.47601 21.330472 -407.27874 0 470200 -407.27874 -407.27874 0.51171947 -0.695818 0.15691655 2.0740599 -407.27874 0 470300 -407.27874 -407.27874 -0.17343871 -0.20283258 0.02196077 -0.33944431 -407.27874 0 470400 -407.27874 -407.27874 -0.063510003 -0.030714718 0.014603644 -0.17441893 -407.27874 0 470500 -407.27874 -407.27874 -0.051219695 -0.061469162 -0.077809614 -0.01438031 -407.27874 0 470600 -407.27874 -407.27874 -2.6285401e-05 -3.3770122e-05 -3.0761862e-05 -1.432422e-05 -407.27874 0 470700 -407.27874 -407.27874 -4.2462898e-08 1.9179031e-07 -1.7923679e-07 -1.3994222e-07 -407.27874 0 470742 -407.27874 -407.27874 -6.7661386e-10 3.1575639e-09 8.6587603e-10 -6.0532815e-09 -407.27874 0 Loop time of 0.345924 on 1 procs for 584 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.278735415 -407.278741859 -407.278741859 Force two-norm initial, final = 0.152402 1.01702e-11 Force max component initial, final = 0.122371 5.18982e-12 Final line search alpha, max atom move = 1 5.18982e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28958 | 0.28958 | 0.28958 | 0.0 | 83.71 Neigh | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.22 Comm | 0.013223 | 0.013223 | 0.013223 | 0.0 | 3.82 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.17 Other | | 0.04168 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 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 : 470742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470742 -407.31193 -407.31193 208.75127 360.62197 237.66902 27.962813 -407.31193 0 470800 -407.31196 -407.31196 0.0072983438 -1.0131845 1.0163431 0.018736413 -407.31196 0 470900 -407.31196 -407.31196 -0.037175569 -0.097737703 0.34683444 -0.36062344 -407.31196 0 471000 -407.31196 -407.31196 0.0063309693 0.017448027 0.038201946 -0.036657065 -407.31196 0 471100 -407.31196 -407.31196 -0.00067197745 -0.0012502029 3.1235945e-05 -0.00079696534 -407.31196 0 471200 -407.31196 -407.31196 -1.7483802e-07 -7.13756e-07 7.6233825e-07 -5.7309633e-07 -407.31196 0 471300 -407.31196 -407.31196 -1.0809412e-08 -1.6591206e-08 -6.210144e-09 -9.6268852e-09 -407.31196 0 471326 -407.31196 -407.31196 2.756777e-09 7.6403568e-09 2.3717097e-09 -1.7417354e-09 -407.31196 0 Loop time of 0.347645 on 1 procs for 584 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.311933106 -407.311964089 -407.311964089 Force two-norm initial, final = 0.371147 8.60439e-12 Force max component initial, final = 0.309176 6.55039e-12 Final line search alpha, max atom move = 1 6.55039e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27811 | 0.27811 | 0.27811 | 0.0 | 80.00 Neigh | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.29 Comm | 0.011341 | 0.011341 | 0.011341 | 0.0 | 3.26 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.04 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.15 Other | | 0.05656 | | | 16.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 471326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471326 -407.36023 -407.36023 321.00456 564.82844 347.87296 50.312275 -407.36023 0 471400 -407.3603 -407.3603 -1.1407186 -0.77302325 -1.6841248 -0.9650078 -407.3603 0 471500 -407.3603 -407.3603 -0.32682464 -0.40751988 -0.54234677 -0.030607263 -407.3603 0 471600 -407.3603 -407.3603 -0.077608952 0.20870845 -0.019619759 -0.42191555 -407.3603 0 471700 -407.3603 -407.3603 -0.0041808078 0.0039698382 -0.053837843 0.037325581 -407.3603 0 471800 -407.3603 -407.3603 9.2203472e-06 0.0035228376 -0.00065101723 -0.0028441593 -407.3603 0 471900 -407.3603 -407.3603 -2.4605311e-05 -1.9622554e-05 -4.6012711e-05 -8.1806671e-06 -407.3603 0 472000 -407.3603 -407.3603 3.0460464e-09 -7.1651716e-08 -3.5974398e-08 1.1676425e-07 -407.3603 0 472100 -407.3603 -407.3603 8.55004e-09 5.212948e-08 -1.8361469e-08 -8.1178915e-09 -407.3603 0 472179 -407.3603 -407.3603 -7.4060444e-09 -1.888356e-09 -7.6722625e-09 -1.2657515e-08 -407.3603 0 Loop time of 0.40818 on 1 procs for 853 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.360228499 -407.360298178 -407.360298178 Force two-norm initial, final = 0.570462 1.5159e-11 Force max component initial, final = 0.484319 1.08567e-11 Final line search alpha, max atom move = 1 1.08567e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33825 | 0.33825 | 0.33825 | 0.0 | 82.87 Neigh | 0.0023263 | 0.0023263 | 0.0023263 | 0.0 | 0.57 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 3.86 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.17 Other | | 0.051 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 472179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472179 -407.42021 -407.42021 411.32516 728.35775 442.23146 63.386267 -407.42021 0 472200 -407.42033 -407.42033 14.324555 7.5206996 8.8410612 26.611903 -407.42033 0 472300 -407.42033 -407.42033 0.043401774 -0.0018685843 0.0005208957 0.13155301 -407.42033 0 472400 -407.42033 -407.42033 0.0066439389 0.005889385 0.0017157401 0.012326692 -407.42033 0 472500 -407.42033 -407.42033 0.00060764683 -0.0011547112 -0.0022054802 0.0051831319 -407.42033 0 472600 -407.42033 -407.42033 -3.6189909e-09 3.671508e-07 -4.3015307e-07 5.2145293e-08 -407.42033 0 472700 -407.42033 -407.42033 1.1860225e-09 7.8136763e-09 5.5385857e-09 -9.7941944e-09 -407.42033 0 472787 -407.42033 -407.42033 -4.1795844e-09 -4.7544282e-09 -5.0585309e-09 -2.7257941e-09 -407.42033 0 Loop time of 0.286805 on 1 procs for 608 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.420213715 -407.420331702 -407.420331702 Force two-norm initial, final = 0.732856 7.03256e-12 Force max component initial, final = 0.624677 4.33927e-12 Final line search alpha, max atom move = 1 4.33927e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2316 | 0.2316 | 0.2316 | 0.0 | 80.75 Neigh | 0.0026278 | 0.0026278 | 0.0026278 | 0.0 | 0.92 Comm | 0.011971 | 0.011971 | 0.011971 | 0.0 | 4.17 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.04 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.19 Other | | 0.03993 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 472787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472787 -407.48916 -407.48916 490.58444 858.89916 529.75773 83.096419 -407.48916 0 472800 -407.48933 -407.48933 10.168096 12.132174 21.942853 -3.5707374 -407.48933 0 472900 -407.48934 -407.48934 0.79921767 2.7180612 0.3366721 -0.6570803 -407.48934 0 473000 -407.48934 -407.48934 -0.060389483 0.039387736 -0.14493102 -0.075625166 -407.48934 0 473100 -407.48934 -407.48934 -0.028362108 -0.087552855 0.087169715 -0.084703185 -407.48934 0 473200 -407.48934 -407.48934 -0.00022265479 -0.0016260491 0.00064317592 0.00031490884 -407.48934 0 473300 -407.48934 -407.48934 3.3745378e-06 -6.9369568e-05 0.00010799267 -2.849949e-05 -407.48934 0 473400 -407.48934 -407.48934 1.6404908e-07 2.4887325e-08 3.4151299e-07 1.2574691e-07 -407.48934 0 473486 -407.48934 -407.48934 -1.4547865e-09 3.9413645e-10 -4.6195229e-09 -1.3897314e-10 -407.48934 0 Loop time of 0.310711 on 1 procs for 699 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 = -407.4891644 -407.489338335 -407.489338335 Force two-norm initial, final = 0.86876 1.82572e-11 Force max component initial, final = 0.736846 4.01821e-12 Final line search alpha, max atom move = 1 4.01821e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25084 | 0.25084 | 0.25084 | 0.0 | 80.73 Neigh | 0.0042677 | 0.0042677 | 0.0042677 | 0.0 | 1.37 Comm | 0.013098 | 0.013098 | 0.013098 | 0.0 | 4.22 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.04 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.20 Other | | 0.04176 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 473486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473486 -407.56245 -407.56245 403.93178 758.36759 474.82216 -21.394416 -407.56245 0 473500 -407.56264 -407.56264 1.7046959 4.2202647 16.141885 -15.248062 -407.56264 0 473600 -407.56265 -407.56265 -0.34897563 -0.78979905 -0.10863127 -0.14849658 -407.56265 0 473700 -407.56265 -407.56265 0.26663733 0.93601007 0.40328558 -0.53938365 -407.56265 0 473800 -407.56265 -407.56265 -0.011838432 -0.026744031 -0.02032063 0.011549363 -407.56265 0 473900 -407.56265 -407.56265 0.00049772329 -0.0012957032 0.0099197153 -0.0071308422 -407.56265 0 474000 -407.56265 -407.56265 4.0233425e-05 8.5827022e-05 -5.7465907e-05 9.2339159e-05 -407.56265 0 474011 -407.56265 -407.56265 -5.3940645e-05 5.4364567e-05 -0.00014790894 -6.8277558e-05 -407.56265 0 Loop time of 0.235299 on 1 procs for 525 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.562446607 -407.562653908 -407.562653908 Force two-norm initial, final = 0.768861 1.76917e-07 Force max component initial, final = 0.650825 1.26956e-07 Final line search alpha, max atom move = 1 1.26956e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18816 | 0.18816 | 0.18816 | 0.0 | 79.96 Neigh | 0.0053396 | 0.0053396 | 0.0053396 | 0.0 | 2.27 Comm | 0.010064 | 0.010064 | 0.010064 | 0.0 | 4.28 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.04 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.22 Other | | 0.03112 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474011 -407.63093 -407.63093 101.38202 393.58062 190.94617 -280.38072 -407.63093 0 474100 -407.63153 -407.63153 2.8665599 14.114142 -11.980193 6.4657303 -407.63153 0 474200 -407.63154 -407.63154 -0.22012623 -1.4424939 -1.0104688 1.792584 -407.63154 0 474300 -407.63154 -407.63154 -0.46028589 -0.11243522 -1.2397257 -0.028696744 -407.63154 0 474400 -407.63154 -407.63154 -0.0044463418 -0.042468472 -0.068236656 0.097366103 -407.63154 0 474500 -407.63154 -407.63154 -0.0051456973 -0.003903822 -0.0055187912 -0.0060144786 -407.63154 0 474543 -407.63154 -407.63154 0.00017487772 -2.1104922e-06 0.00051944379 7.2998566e-06 -407.63154 0 Loop time of 0.248375 on 1 procs for 532 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.630929415 -407.631540933 -407.631540933 Force two-norm initial, final = 0.455777 5.60971e-07 Force max component initial, final = 0.337864 4.45931e-07 Final line search alpha, max atom move = 1 4.45931e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19708 | 0.19708 | 0.19708 | 0.0 | 79.35 Neigh | 0.011165 | 0.011165 | 0.011165 | 0.0 | 4.50 Comm | 0.0099711 | 0.0099711 | 0.0099711 | 0.0 | 4.01 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.03 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.17 Other | | 0.02966 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474543 -407.68451 -407.68451 -120.48032 210.06879 -130.73293 -440.77681 -407.68451 0 474600 -407.68553 -407.68553 -0.6584445 16.67579 -20.735019 2.0838952 -407.68553 0 474700 -407.68555 -407.68555 0.478851 3.0070746 -0.71599096 -0.85453064 -407.68555 0 474800 -407.68555 -407.68555 -0.30747431 -0.46411665 -0.70610651 0.24780022 -407.68555 0 474900 -407.68555 -407.68555 -0.36000624 -0.32831045 -0.49892385 -0.25278442 -407.68555 0 474998 -407.68555 -407.68555 -2.393986e-06 -4.7914365e-05 9.503668e-05 -5.4304273e-05 -407.68555 0 Loop time of 0.398912 on 1 procs for 455 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.684513925 -407.685548554 -407.685548554 Force two-norm initial, final = 0.45059 1.94369e-07 Force max component initial, final = 0.378402 8.15927e-08 Final line search alpha, max atom move = 1 8.15927e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26664 | 0.26664 | 0.26664 | 0.0 | 66.84 Neigh | 0.047456 | 0.047456 | 0.047456 | 0.0 | 11.90 Comm | 0.009989 | 0.009989 | 0.009989 | 0.0 | 2.50 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.11 Other | | 0.07434 | | | 18.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 474998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474998 -407.71705 -407.71705 -74.831284 438.87908 -306.4877 -356.88523 -407.71705 0 475000 -407.71719 -407.71719 -78.848506 -69.760814 -116.94576 -49.838938 -407.71719 0 475100 -407.7179 -407.7179 -12.44027 -12.744451 -9.3809188 -15.195439 -407.7179 0 475200 -407.7179 -407.7179 -0.84777403 -1.2700561 -1.4814871 0.20822109 -407.7179 0 475300 -407.7179 -407.7179 0.20809309 0.48694884 -0.057359844 0.19469028 -407.7179 0 475400 -407.7179 -407.7179 -0.054885813 0.061006153 -0.17795753 -0.047706059 -407.7179 0 475500 -407.7179 -407.7179 0.0053122532 0.005878884 0.0021968747 0.0078610009 -407.7179 0 475600 -407.7179 -407.7179 5.1666792e-05 9.0185644e-05 4.631656e-05 1.8498172e-05 -407.7179 0 475700 -407.7179 -407.7179 9.0388397e-08 1.2122928e-07 2.6722407e-07 -1.1728816e-07 -407.7179 0 475708 -407.7179 -407.7179 4.4289648e-08 -3.336099e-08 1.1169307e-07 5.4536865e-08 -407.7179 0 Loop time of 0.310859 on 1 procs for 710 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.717048032 -407.71790134 -407.71790134 Force two-norm initial, final = 0.561234 1.63455e-10 Force max component initial, final = 0.376731 9.59002e-11 Final line search alpha, max atom move = 1 9.59002e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24533 | 0.24533 | 0.24533 | 0.0 | 78.92 Neigh | 0.0090618 | 0.0090618 | 0.0090618 | 0.0 | 2.92 Comm | 0.013537 | 0.013537 | 0.013537 | 0.0 | 4.35 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.04 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.20 Other | | 0.04217 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475708 -407.72512 -407.72512 152.3729 880.03671 -323.7056 -99.212417 -407.72512 0 475800 -407.72562 -407.72562 0.97621154 1.4973793 -1.0890714 2.5203268 -407.72562 0 475900 -407.72562 -407.72562 1.8091144 1.2404659 2.3518022 1.835075 -407.72562 0 476000 -407.72563 -407.72563 -0.0029090856 -0.13321768 0.092947305 0.031543117 -407.72563 0 476100 -407.72563 -407.72563 -0.1584549 -0.12901018 -0.15263487 -0.19371966 -407.72563 0 476200 -407.72563 -407.72563 -0.0006762897 -0.00010534275 -0.0006286874 -0.001294839 -407.72563 0 476300 -407.72563 -407.72563 3.1292776e-05 0.00025842447 -1.520969e-05 -0.00014933646 -407.72563 0 476324 -407.72563 -407.72563 -5.7920752e-05 -6.888101e-05 -3.1836946e-05 -7.3044299e-05 -407.72563 0 Loop time of 0.293482 on 1 procs for 616 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.725123071 -407.725625727 -407.725625727 Force two-norm initial, final = 0.811036 9.07775e-08 Force max component initial, final = 0.755343 6.27061e-08 Final line search alpha, max atom move = 1 6.27061e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22703 | 0.22703 | 0.22703 | 0.0 | 77.36 Neigh | 0.01354 | 0.01354 | 0.01354 | 0.0 | 4.61 Comm | 0.012858 | 0.012858 | 0.012858 | 0.0 | 4.38 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.04 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.18 Other | | 0.03939 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476324 -407.71201 -407.71201 257.40745 963.16692 -277.80994 86.86536 -407.71201 0 476400 -407.71243 -407.71243 -0.79515877 -4.1697636 1.3313722 0.45291507 -407.71243 0 476500 -407.71243 -407.71243 0.15768675 0.83355591 0.32323659 -0.68373226 -407.71243 0 476600 -407.71244 -407.71244 0.34016072 0.52903111 0.44481857 0.046632488 -407.71244 0 476700 -407.71244 -407.71244 -0.0066017 0.028831697 -0.095605002 0.046968205 -407.71244 0 476800 -407.71244 -407.71244 -8.6623191e-05 -0.0001444931 -0.00020846666 9.3090189e-05 -407.71244 0 476900 -407.71244 -407.71244 -1.2642508e-06 3.8721468e-05 1.9138112e-05 -6.1652333e-05 -407.71244 0 476997 -407.71244 -407.71244 1.3442668e-08 1.225602e-08 8.6603365e-08 -5.853138e-08 -407.71244 0 Loop time of 0.330558 on 1 procs for 673 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.712006796 -407.712435098 -407.712435098 Force two-norm initial, final = 0.864637 1.59423e-10 Force max component initial, final = 0.826756 7.43809e-11 Final line search alpha, max atom move = 1 7.43809e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26656 | 0.26656 | 0.26656 | 0.0 | 80.64 Neigh | 0.0062842 | 0.0062842 | 0.0062842 | 0.0 | 1.90 Comm | 0.013505 | 0.013505 | 0.013505 | 0.0 | 4.09 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.19 Other | | 0.04346 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476997 -407.69358 -407.69358 153.59791 603.98511 -256.29326 113.10188 -407.69358 0 477000 -407.69372 -407.69372 8.4247935 4.7219073 4.5623021 15.990171 -407.69372 0 477100 -407.69392 -407.69392 0.0069143697 2.5513533 -1.5392173 -0.99139283 -407.69392 0 477200 -407.69392 -407.69392 0.32375208 0.35950219 0.32984736 0.2819067 -407.69392 0 477300 -407.69392 -407.69392 -0.014267964 0.025465186 -0.11490387 0.046634786 -407.69392 0 477400 -407.69392 -407.69392 0.00022500891 0.0017335395 -0.0030850459 0.0020265331 -407.69392 0 477500 -407.69392 -407.69392 1.5367526e-05 -0.00010410206 -0.00017324763 0.00032345227 -407.69392 0 477583 -407.69392 -407.69392 -1.3706087e-05 -4.4084787e-05 4.010405e-06 -1.0438793e-06 -407.69392 0 Loop time of 0.310101 on 1 procs for 586 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.693577729 -407.693918898 -407.693918898 Force two-norm initial, final = 0.573771 4.78134e-08 Force max component initial, final = 0.518546 3.78384e-08 Final line search alpha, max atom move = 1 3.78384e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24609 | 0.24609 | 0.24609 | 0.0 | 79.36 Neigh | 0.0094724 | 0.0094724 | 0.0094724 | 0.0 | 3.05 Comm | 0.012893 | 0.012893 | 0.012893 | 0.0 | 4.16 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.19 Other | | 0.04096 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477583 -407.68264 -407.68264 -120.38699 -65.578858 -274.75379 -20.828321 -407.68264 0 477600 -407.68274 -407.68274 -34.560715 -26.167944 -38.945603 -38.568599 -407.68274 0 477700 -407.68275 -407.68275 -1.0328173 0.84679208 2.059304 -6.004548 -407.68275 0 477800 -407.68276 -407.68276 -1.4126008 -0.74526997 -3.0234454 -0.4690869 -407.68276 0 477900 -407.68276 -407.68276 -0.4653974 -0.45707046 -0.95970561 0.020583859 -407.68276 0 478000 -407.68276 -407.68276 0.028766854 -0.027450602 0.078647489 0.035103674 -407.68276 0 478100 -407.68276 -407.68276 0.00075666802 0.0003634775 0.00062204281 0.0012844837 -407.68276 0 478200 -407.68276 -407.68276 1.5241347e-05 -0.0001083815 8.9662948e-05 6.4442594e-05 -407.68276 0 478234 -407.68276 -407.68276 1.036085e-05 -6.0874776e-05 0.00011010506 -1.8147739e-05 -407.68276 0 Loop time of 0.313799 on 1 procs for 651 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.682641411 -407.682755217 -407.682755217 Force two-norm initial, final = 0.245501 1.09967e-07 Force max component initial, final = 0.235923 9.4551e-08 Final line search alpha, max atom move = 1 9.4551e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25379 | 0.25379 | 0.25379 | 0.0 | 80.88 Neigh | 0.0054247 | 0.0054247 | 0.0054247 | 0.0 | 1.73 Comm | 0.012755 | 0.012755 | 0.012755 | 0.0 | 4.06 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.05 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.18 Other | | 0.04109 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478234 -407.66704 -407.66704 -402.51435 -748.74191 -300.51246 -158.28868 -407.66704 0 478300 -407.66721 -407.66721 -0.79237277 1.3201494 6.5448926 -10.24216 -407.66721 0 478400 -407.66721 -407.66721 -0.27847816 -0.432719 -0.10190777 -0.30080772 -407.66721 0 478500 -407.66721 -407.66721 -0.10919825 -0.070429973 -0.30843884 0.051274059 -407.66721 0 478600 -407.66721 -407.66721 0.018894377 -0.014391082 0.0089350024 0.062139211 -407.66721 0 478622 -407.66721 -407.66721 0.0042282385 0.0047173465 0.0032319726 0.0047353963 -407.66721 0 Loop time of 0.193404 on 1 procs for 388 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.667040126 -407.667212115 -407.667212115 Force two-norm initial, final = 0.706435 7.49632e-06 Force max component initial, final = 0.642878 4.06446e-06 Final line search alpha, max atom move = 1 4.06446e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15246 | 0.15246 | 0.15246 | 0.0 | 78.83 Neigh | 0.008117 | 0.008117 | 0.008117 | 0.0 | 4.20 Comm | 0.0080657 | 0.0080657 | 0.0080657 | 0.0 | 4.17 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.18 Other | | 0.02436 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 478622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478622 -407.62493 -407.62493 -420.04381 -932.46606 -287.69206 -39.973301 -407.62493 0 478700 -407.62525 -407.62525 0.66816503 2.9074884 -1.4482868 0.54529352 -407.62525 0 478800 -407.62526 -407.62526 -0.27282449 -0.5627382 0.32493526 -0.58067052 -407.62526 0 478900 -407.62526 -407.62526 -0.087886207 -0.21044902 -0.11053838 0.057328781 -407.62526 0 479000 -407.62526 -407.62526 1.7730523e-05 0.00021037452 1.7229967e-05 -0.00017441292 -407.62526 0 479063 -407.62526 -407.62526 3.3771026e-06 4.320439e-06 3.183155e-06 2.6277136e-06 -407.62526 0 Loop time of 0.225091 on 1 procs for 441 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.624932928 -407.62525827 -407.62525827 Force two-norm initial, final = 0.839745 6.06356e-09 Force max component initial, final = 0.8004 3.7092e-09 Final line search alpha, max atom move = 1 3.7092e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17798 | 0.17798 | 0.17798 | 0.0 | 79.07 Neigh | 0.0081251 | 0.0081251 | 0.0081251 | 0.0 | 3.61 Comm | 0.0093036 | 0.0093036 | 0.0093036 | 0.0 | 4.13 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.03 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.19 Other | | 0.0292 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479063 -407.55077 -407.55077 -341.09392 -871.08977 -302.89416 150.70215 -407.55077 0 479100 -407.55113 -407.55113 9.3748592 6.1610666 2.1458288 19.817682 -407.55113 0 479200 -407.55114 -407.55114 0.55409871 0.37153518 0.5404773 0.75028367 -407.55114 0 479300 -407.55114 -407.55114 0.01724331 -0.15309486 -0.021977383 0.22680217 -407.55114 0 479400 -407.55114 -407.55114 -0.055525006 -0.19905771 0.062569551 -0.03008686 -407.55114 0 479500 -407.55114 -407.55114 -0.0036294222 -0.0024244009 -0.014254913 0.0057910471 -407.55114 0 479549 -407.55114 -407.55114 0.01076642 -0.0082903096 0.024692806 0.015896765 -407.55114 0 Loop time of 0.233131 on 1 procs for 486 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.550765702 -407.551135591 -407.551135591 Force two-norm initial, final = 0.804132 2.64002e-05 Force max component initial, final = 0.747503 2.11842e-05 Final line search alpha, max atom move = 1 2.11842e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18678 | 0.18678 | 0.18678 | 0.0 | 80.12 Neigh | 0.0063257 | 0.0063257 | 0.0063257 | 0.0 | 2.71 Comm | 0.0095644 | 0.0095644 | 0.0095644 | 0.0 | 4.10 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.05 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.18 Other | | 0.02993 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9390 Ave neighs/atom = 80.9483 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 : 479549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479549 -407.51029 -407.51029 -198.85129 -1.3575654 -692.99588 97.799586 -407.51029 0 479600 -407.51044 -407.51044 -1.0777698 -1.2099117 -0.80793091 -1.2154668 -407.51044 0 479700 -407.51044 -407.51044 -0.18494495 -0.68486336 -0.37377502 0.50380354 -407.51044 0 479800 -407.51044 -407.51044 -0.0077086674 0.014305796 -0.03300869 -0.0044231083 -407.51044 0 479900 -407.51044 -407.51044 -0.0083700652 -0.010273241 -0.0051714537 -0.0096655011 -407.51044 0 480000 -407.51044 -407.51044 0.0002370249 0.00018180217 0.00021221018 0.00031706234 -407.51044 0 480016 -407.51044 -407.51044 3.0741609e-05 4.2234868e-05 3.5788836e-05 1.4201124e-05 -407.51044 0 Loop time of 0.217925 on 1 procs for 467 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 = -407.510289382 -407.510443564 -407.510443564 Force two-norm initial, final = 0.600784 4.90922e-08 Force max component initial, final = 0.594541 3.62241e-08 Final line search alpha, max atom move = 1 3.62241e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17583 | 0.17583 | 0.17583 | 0.0 | 80.68 Neigh | 0.0046558 | 0.0046558 | 0.0046558 | 0.0 | 2.14 Comm | 0.0088966 | 0.0088966 | 0.0088966 | 0.0 | 4.08 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.05 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.20 Other | | 0.02801 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 480016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480016 -407.40668 -407.40668 -462.25027 -1152.0897 -406.65482 171.99366 -407.40668 0 480100 -407.40717 -407.40717 -1.4557055 0.37228632 -2.4306732 -2.3087296 -407.40717 0 480200 -407.40717 -407.40717 0.0078536759 0.00780429 0.011003313 0.0047534245 -407.40717 0 480300 -407.40717 -407.40717 -0.00024449807 0.0028060555 0.0027960372 -0.0063355869 -407.40717 0 480340 -407.40717 -407.40717 -0.0033181022 -0.0034544744 -0.0036568958 -0.0028429365 -407.40717 0 Loop time of 0.179554 on 1 procs for 324 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.406679325 -407.407169005 -407.407169005 Force two-norm initial, final = 1.06001 6.1081e-06 Force max component initial, final = 0.988267 3.13587e-06 Final line search alpha, max atom move = 1 3.13587e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13899 | 0.13899 | 0.13899 | 0.0 | 77.41 Neigh | 0.0092254 | 0.0092254 | 0.0092254 | 0.0 | 5.14 Comm | 0.007658 | 0.007658 | 0.007658 | 0.0 | 4.27 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.03 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.19 Other | | 0.02327 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 480340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480340 -407.30522 -407.30522 -403.4896 -1050.4219 -411.31114 251.26426 -407.30522 0 480400 -407.30582 -407.30582 1.6564378 -3.0292726 2.0407474 5.9578387 -407.30582 0 480500 -407.30583 -407.30583 1.6178952 3.2460707 1.6043587 0.0032562455 -407.30583 0 480600 -407.30583 -407.30583 -0.0056681118 0.099816213 -0.20761863 0.090798084 -407.30583 0 480700 -407.30583 -407.30583 0.0010217491 -0.0010838218 0.00020871601 0.0039403532 -407.30583 0 480757 -407.30583 -407.30583 1.2909686e-05 -0.0016977242 0.00196914 -0.00023268675 -407.30583 0 Loop time of 0.232595 on 1 procs for 417 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.30521673 -407.30582954 -407.30582954 Force two-norm initial, final = 0.994154 2.27957e-06 Force max component initial, final = 0.900783 1.6882e-06 Final line search alpha, max atom move = 1 1.6882e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17765 | 0.17765 | 0.17765 | 0.0 | 76.38 Neigh | 0.014674 | 0.014674 | 0.014674 | 0.0 | 6.31 Comm | 0.010111 | 0.010111 | 0.010111 | 0.0 | 4.35 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.04 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.17 Other | | 0.02966 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480757 -407.21253 -407.21253 -253.06261 -813.64415 -320.02136 374.47767 -407.21253 0 480800 -407.2133 -407.2133 39.152189 23.110323 57.795698 36.550546 -407.2133 0 480900 -407.21334 -407.21334 0.93958936 0.96650918 0.91818446 0.93407445 -407.21334 0 481000 -407.21334 -407.21334 1.1349867 -0.57494738 2.5830831 1.3968242 -407.21334 0 481100 -407.21334 -407.21334 0.17164016 0.29221892 -0.01307069 0.23577226 -407.21334 0 481200 -407.21334 -407.21334 -0.01060953 0.0081288946 0.056510965 -0.096468451 -407.21334 0 481300 -407.21334 -407.21334 -0.00075908047 -0.0013132472 0.00066419577 -0.0016281899 -407.21334 0 481400 -407.21334 -407.21334 -5.1488474e-05 -4.2688397e-05 1.1588433e-05 -0.00012336546 -407.21334 0 481476 -407.21334 -407.21334 -3.5742502e-06 -3.004386e-06 -3.4639874e-06 -4.2543771e-06 -407.21334 0 Loop time of 0.432227 on 1 procs for 719 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.212525165 -407.213337103 -407.213337103 Force two-norm initial, final = 0.822082 5.36735e-09 Force max component initial, final = 0.69756 3.6459e-09 Final line search alpha, max atom move = 1 3.6459e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34589 | 0.34589 | 0.34589 | 0.0 | 80.02 Neigh | 0.010628 | 0.010628 | 0.010628 | 0.0 | 2.46 Comm | 0.017701 | 0.017701 | 0.017701 | 0.0 | 4.10 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.21 Other | | 0.05695 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481476 -407.13103 -407.13103 -141.1266 -637.43837 -215.99848 430.05704 -407.13103 0 481500 -407.13187 -407.13187 -10.777903 -15.681114 -13.055935 -3.5966608 -407.13187 0 481600 -407.13195 -407.13195 0.32586511 0.46583982 0.43624235 0.075513171 -407.13195 0 481700 -407.13195 -407.13195 0.59389621 0.54145606 -0.49210957 1.7323421 -407.13195 0 481800 -407.13195 -407.13195 0.085760366 -0.027679333 0.20896898 0.075991455 -407.13195 0 481900 -407.13195 -407.13195 0.0095090556 0.0077966354 -0.026447654 0.047178186 -407.13195 0 482000 -407.13195 -407.13195 0.00088280694 0.0011276153 0.00039783258 0.001122973 -407.13195 0 482100 -407.13195 -407.13195 -0.00011973708 -0.00014211103 -9.2220626e-05 -0.00012487957 -407.13195 0 482200 -407.13195 -407.13195 -5.2476652e-07 -5.8158395e-07 -4.105438e-07 -5.8217183e-07 -407.13195 0 482298 -407.13195 -407.13195 1.4292478e-08 1.3918566e-08 1.409928e-08 1.4859587e-08 -407.13195 0 Loop time of 0.3818 on 1 procs for 822 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.131034903 -407.13194614 -407.13194614 Force two-norm initial, final = 0.694349 2.22673e-11 Force max component initial, final = 0.546421 1.2734e-11 Final line search alpha, max atom move = 1 1.2734e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3068 | 0.3068 | 0.3068 | 0.0 | 80.36 Neigh | 0.01124 | 0.01124 | 0.01124 | 0.0 | 2.94 Comm | 0.015471 | 0.015471 | 0.015471 | 0.0 | 4.05 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.04 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.17 Other | | 0.04748 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482298 -407.06379 -407.06379 -64.134427 -478.21576 -134.25962 420.0721 -407.06379 0 482300 -407.06391 -407.06391 -90.315045 -114.92183 -67.48039 -88.542916 -407.06391 0 482400 -407.06461 -407.06461 1.4226373 -5.239497 5.4847698 4.0226389 -407.06461 0 482500 -407.06462 -407.06462 0.91728739 1.2936791 0.66320568 0.79497742 -407.06462 0 482600 -407.06462 -407.06462 0.073964626 0.095379947 0.097793052 0.028720879 -407.06462 0 482700 -407.06462 -407.06462 0.015568991 0.043723415 0.017850079 -0.014866522 -407.06462 0 482800 -407.06462 -407.06462 5.2602018e-05 7.869707e-05 7.4831578e-05 4.2774068e-06 -407.06462 0 482899 -407.06462 -407.06462 -2.4330419e-06 -3.326261e-06 -2.1564305e-06 -1.8164342e-06 -407.06462 0 Loop time of 0.269125 on 1 procs for 601 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 = -407.063793421 -407.064623504 -407.064623504 Force two-norm initial, final = 0.568867 4.22225e-09 Force max component initial, final = 0.409915 2.8519e-09 Final line search alpha, max atom move = 1 2.8519e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21235 | 0.21235 | 0.21235 | 0.0 | 78.90 Neigh | 0.01368 | 0.01368 | 0.01368 | 0.0 | 5.08 Comm | 0.010982 | 0.010982 | 0.010982 | 0.0 | 4.08 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.18 Other | | 0.03155 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482899 -407.01357 -407.01357 -4.4028763 -310.78235 -82.018461 379.59218 -407.01357 0 482900 -407.01364 -407.01364 5.0033672 -11.913404 40.297487 -13.373981 -407.01364 0 483000 -407.01422 -407.01422 -12.014624 -12.968582 -13.60546 -9.4698281 -407.01422 0 483100 -407.01423 -407.01423 -0.67602669 -0.76178561 -0.18130268 -1.0849918 -407.01423 0 483200 -407.01423 -407.01423 0.66738729 0.94362892 0.61349986 0.44503308 -407.01423 0 483300 -407.01423 -407.01423 1.1268792 1.268621 1.4319376 0.68007889 -407.01423 0 483400 -407.01423 -407.01423 -0.032773245 0.072894114 -0.15613416 -0.015079685 -407.01423 0 483500 -407.01423 -407.01423 -0.0099038767 -0.040015436 -0.016140052 0.026443858 -407.01423 0 483600 -407.01423 -407.01423 0.07940458 0.042191398 0.13334836 0.062673985 -407.01423 0 483700 -407.01423 -407.01423 6.4786384e-05 0.00011969947 5.1969298e-07 7.4139986e-05 -407.01423 0 483800 -407.01423 -407.01423 -2.7034364e-07 -2.483655e-07 -9.1585486e-08 -4.7107994e-07 -407.01423 0 483861 -407.01423 -407.01423 -8.0482925e-10 -8.3572103e-10 -1.1589878e-09 -4.1977894e-10 -407.01423 0 Loop time of 0.414534 on 1 procs for 962 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.013569232 -407.01422885 -407.01422885 Force two-norm initial, final = 0.438326 3.4421e-12 Force max component initial, final = 0.32538 9.93495e-13 Final line search alpha, max atom move = 1 9.93495e-13 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33612 | 0.33612 | 0.33612 | 0.0 | 81.08 Neigh | 0.01126 | 0.01126 | 0.01126 | 0.0 | 2.72 Comm | 0.016662 | 0.016662 | 0.016662 | 0.0 | 4.02 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.04 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.18 Other | | 0.04961 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483861 -406.98193 -406.98193 18.078384 -172.65671 -51.663177 278.55504 -406.98193 0 483900 -406.98228 -406.98228 2.8948344 -14.348912 9.1418547 13.891561 -406.98228 0 484000 -406.9823 -406.9823 1.1974793 0.7436325 2.5314004 0.31740489 -406.9823 0 484100 -406.9823 -406.9823 0.90043719 1.0908098 0.5925125 1.0179893 -406.9823 0 484200 -406.9823 -406.9823 0.24197949 0.3355789 0.21352562 0.17683393 -406.9823 0 484300 -406.9823 -406.9823 -0.0001886797 0.00083623387 -0.0079111712 0.0065088983 -406.9823 0 484400 -406.9823 -406.9823 0.00013500708 0.00044034625 0.0022044353 -0.0022397603 -406.9823 0 484500 -406.9823 -406.9823 1.0238993e-07 -2.4826343e-06 -4.5787033e-06 7.3685074e-06 -406.9823 0 484600 -406.9823 -406.9823 1.4707027e-06 1.6709589e-06 1.2691739e-06 1.4719753e-06 -406.9823 0 484626 -406.9823 -406.9823 -3.8755947e-09 -1.3245618e-07 -5.5643908e-08 1.764733e-07 -406.9823 0 Loop time of 0.329188 on 1 procs for 765 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.981925691 -406.982300986 -406.982300986 Force two-norm initial, final = 0.29469 2.16492e-10 Force max component initial, final = 0.238784 1.51265e-10 Final line search alpha, max atom move = 1 1.51265e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2669 | 0.2669 | 0.2669 | 0.0 | 81.08 Neigh | 0.0088942 | 0.0088942 | 0.0088942 | 0.0 | 2.70 Comm | 0.013144 | 0.013144 | 0.013144 | 0.0 | 3.99 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.20 Other | | 0.03946 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484626 -406.96835 -406.96835 9.2234289 -73.550943 -25.513172 126.7344 -406.96835 0 484700 -406.96846 -406.96846 0.79261568 1.2530844 0.656238 0.46852458 -406.96846 0 484800 -406.96846 -406.96846 -0.56383871 1.4568852 0.58016387 -3.7285652 -406.96846 0 484900 -406.96846 -406.96846 -0.027715522 0.39987057 -0.075172366 -0.40784477 -406.96846 0 485000 -406.96846 -406.96846 -0.19808966 -0.24005455 -0.31363099 -0.040583443 -406.96846 0 485058 -406.96846 -406.96846 0.076201513 0.12819947 0.048904356 0.051500713 -406.96846 0 Loop time of 0.18808 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.968352148 -406.968459516 -406.968459516 Force two-norm initial, final = 0.134103 0.000136496 Force max component initial, final = 0.108645 0.000109907 Final line search alpha, max atom move = 1 0.000109907 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15191 | 0.15191 | 0.15191 | 0.0 | 80.77 Neigh | 0.0053864 | 0.0053864 | 0.0053864 | 0.0 | 2.86 Comm | 0.0075498 | 0.0075498 | 0.0075498 | 0.0 | 4.01 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.03 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.16 Other | | 0.02287 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 485058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485058 -406.97159 -406.97159 -1.6918705 17.038212 6.1976156 -28.311439 -406.97159 0 485100 -406.97162 -406.97162 -2.7624011 -0.95666807 -3.7835113 -3.547024 -406.97162 0 485200 -406.97162 -406.97162 -0.17492257 -0.029758902 -0.26382762 -0.23118118 -406.97162 0 485300 -406.97162 -406.97162 0.0010063019 0.092932064 0.022052242 -0.1119654 -406.97162 0 485400 -406.97162 -406.97162 0.014322293 0.0081143412 0.020630409 0.014222128 -406.97162 0 485500 -406.97162 -406.97162 -5.1744777e-06 -5.9800403e-05 -0.00014439873 0.0001886757 -406.97162 0 485546 -406.97162 -406.97162 -6.2429568e-07 2.7980555e-06 -1.0326127e-05 5.6551844e-06 -406.97162 0 Loop time of 0.207787 on 1 procs for 488 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.971588198 -406.971619861 -406.971619861 Force two-norm initial, final = 0.0365021 1.04846e-08 Force max component initial, final = 0.0242709 8.85236e-09 Final line search alpha, max atom move = 1 8.85236e-09 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17198 | 0.17198 | 0.17198 | 0.0 | 82.77 Neigh | 0.0020151 | 0.0020151 | 0.0020151 | 0.0 | 0.97 Comm | 0.0082009 | 0.0082009 | 0.0082009 | 0.0 | 3.95 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.04 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.18 Other | | 0.02514 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 485546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485546 -406.9919 -406.9919 -11.554241 108.45514 38.028122 -181.14599 -406.9919 0 485600 -406.99208 -406.99208 -0.77052189 11.788863 -13.382233 -0.7181957 -406.99208 0 485700 -406.99209 -406.99209 -0.49688357 1.6224298 -1.8557587 -1.2573218 -406.99209 0 485800 -406.99209 -406.99209 -0.28352317 -0.058181592 -0.46251081 -0.32987712 -406.99209 0 485900 -406.99209 -406.99209 -0.37570408 -0.61655073 -0.093602037 -0.41695946 -406.99209 0 486000 -406.99209 -406.99209 0.0026223576 0.0043821584 -0.0031139828 0.0065988973 -406.99209 0 486065 -406.99209 -406.99209 -0.0042954726 -0.0045834424 -0.0034693978 -0.0048335777 -406.99209 0 Loop time of 0.233836 on 1 procs for 519 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.99189881 -406.992088168 -406.992088168 Force two-norm initial, final = 0.191609 1.22259e-05 Force max component initial, final = 0.155292 4.14393e-06 Final line search alpha, max atom move = 1 4.14393e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1889 | 0.1889 | 0.1889 | 0.0 | 80.78 Neigh | 0.0068464 | 0.0068464 | 0.0068464 | 0.0 | 2.93 Comm | 0.0094585 | 0.0094585 | 0.0094585 | 0.0 | 4.04 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.19 Other | | 0.0281 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 486065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486065 -407.03053 -407.03053 -9.4229904 218.48726 65.979902 -312.73613 -407.03053 0 486100 -407.03096 -407.03096 4.6347715 12.33731 8.02383 -6.4568252 -407.03096 0 486200 -407.031 -407.031 0.51097513 -1.6899153 2.1952284 1.0276122 -407.031 0 486300 -407.031 -407.031 0.15033141 -0.42620066 0.18038807 0.69680682 -407.031 0 486400 -407.031 -407.031 0.060034306 0.18124038 0.0063170837 -0.0074545424 -407.031 0 486500 -407.031 -407.031 0.0082414207 0.054572156 0.0011020693 -0.030949963 -407.031 0 486600 -407.031 -407.031 0.0097286727 0.03984606 0.021692728 -0.03235277 -407.031 0 486700 -407.031 -407.031 0.033959748 0.036621448 0.023589423 0.041668373 -407.031 0 486800 -407.031 -407.031 -0.00046097323 -0.018971791 0.010283259 0.007305612 -407.031 0 486900 -407.031 -407.031 0.00013216066 0.0001348913 0.00012766248 0.00013392821 -407.031 0 487000 -407.031 -407.031 2.9804488e-08 4.403856e-06 -4.763731e-07 -3.8380694e-06 -407.031 0 487100 -407.031 -407.031 7.9742107e-09 -6.6609339e-08 2.314381e-08 6.7388162e-08 -407.031 0 487200 -407.031 -407.031 -7.2180624e-09 2.581365e-09 -1.665264e-08 -7.582912e-09 -407.031 0 487211 -407.031 -407.031 6.9458682e-09 1.6046743e-08 5.2777947e-11 4.7380835e-09 -407.031 0 Loop time of 0.505531 on 1 procs for 1146 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.030525135 -407.030997239 -407.030997239 Force two-norm initial, final = 0.342491 1.44129e-11 Force max component initial, final = 0.268093 1.37539e-11 Final line search alpha, max atom move = 1 1.37539e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41371 | 0.41371 | 0.41371 | 0.0 | 81.84 Neigh | 0.009083 | 0.009083 | 0.009083 | 0.0 | 1.80 Comm | 0.020082 | 0.020082 | 0.020082 | 0.0 | 3.97 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.04 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.19 Other | | 0.06148 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487211 -407.08732 -407.08732 26.918029 365.25462 100.83559 -385.33612 -407.08732 0 487300 -407.08801 -407.08801 -1.9504979 1.9055306 -12.289694 4.5326697 -407.08801 0 487400 -407.08803 -407.08803 0.092596755 -2.2550016 -0.61447839 3.1472703 -407.08803 0 487500 -407.08803 -407.08803 0.24495632 0.26470725 0.3370604 0.1331013 -407.08803 0 487600 -407.08803 -407.08803 -0.024664309 -0.034403661 -0.027208862 -0.012380404 -407.08803 0 487700 -407.08803 -407.08803 0.00010890538 0.00063274731 -0.00063793409 0.00033190292 -407.08803 0 487800 -407.08803 -407.08803 -3.4571195e-06 -1.7439421e-06 4.8367396e-07 -9.1110903e-06 -407.08803 0 487900 -407.08803 -407.08803 1.5319384e-09 8.1228964e-10 2.2505512e-09 1.5329743e-09 -407.08803 0 487942 -407.08803 -407.08803 -2.8745936e-10 -1.1996823e-09 2.8271124e-09 -2.4898082e-09 -407.08803 0 Loop time of 0.320937 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.087318203 -407.088028513 -407.088028513 Force two-norm initial, final = 0.474651 3.55929e-12 Force max component initial, final = 0.330313 2.42339e-12 Final line search alpha, max atom move = 1 2.42339e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25738 | 0.25738 | 0.25738 | 0.0 | 80.20 Neigh | 0.012368 | 0.012368 | 0.012368 | 0.0 | 3.85 Comm | 0.012829 | 0.012829 | 0.012829 | 0.0 | 4.00 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.17 Other | | 0.0377 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487942 -407.16013 -407.16013 96.645845 530.28994 162.81743 -403.16983 -407.16013 0 488000 -407.16091 -407.16091 6.8224478 5.3890228 7.9891962 7.0891244 -407.16091 0 488100 -407.16094 -407.16094 0.62860936 -0.23396928 0.8786428 1.2411546 -407.16094 0 488200 -407.16094 -407.16094 -0.04352141 -0.048153387 -0.01715924 -0.065251603 -407.16094 0 488269 -407.16094 -407.16094 0.00071813223 0.00015066152 0.0066523465 -0.0046486114 -407.16094 0 Loop time of 0.154827 on 1 procs for 327 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.160125943 -407.1609388 -407.1609388 Force two-norm initial, final = 0.597868 7.14748e-06 Force max component initial, final = 0.454553 5.70249e-06 Final line search alpha, max atom move = 1 5.70249e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11637 | 0.11637 | 0.11637 | 0.0 | 75.16 Neigh | 0.014618 | 0.014618 | 0.014618 | 0.0 | 9.44 Comm | 0.0065727 | 0.0065727 | 0.0065727 | 0.0 | 4.25 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.16 Other | | 0.01697 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488269 -407.24586 -407.24586 187.24747 692.03933 254.14587 -384.4428 -407.24586 0 488300 -407.24662 -407.24662 -8.0876546 -11.448593 -5.880633 -6.933738 -407.24662 0 488400 -407.24666 -407.24666 -0.77172376 1.3531989 -2.5449244 -1.1234458 -407.24666 0 488500 -407.24666 -407.24666 0.46437644 0.43874575 0.749488 0.20489558 -407.24666 0 488600 -407.24666 -407.24666 -0.42417981 -0.31427773 -0.41757362 -0.54068809 -407.24666 0 488700 -407.24666 -407.24666 -0.2031259 -0.28890417 -0.1271821 -0.19329143 -407.24666 0 488800 -407.24666 -407.24666 4.288214e-05 0.00012702222 0.00010605598 -0.00010443177 -407.24666 0 488900 -407.24666 -407.24666 1.456229e-05 0.00013045867 -2.8223106e-05 -5.8548697e-05 -407.24666 0 488927 -407.24666 -407.24666 -7.2363342e-06 5.6490764e-06 -5.1349056e-05 2.3990976e-05 -407.24666 0 Loop time of 0.294043 on 1 procs for 658 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.245856613 -407.246659988 -407.246659988 Force two-norm initial, final = 0.720537 4.9283e-08 Force max component initial, final = 0.593211 4.40203e-08 Final line search alpha, max atom move = 1 4.40203e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23495 | 0.23495 | 0.23495 | 0.0 | 79.90 Neigh | 0.012466 | 0.012466 | 0.012466 | 0.0 | 4.24 Comm | 0.01167 | 0.01167 | 0.01167 | 0.0 | 3.97 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.04 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.16 Other | | 0.03437 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488927 -407.34196 -407.34196 313.65136 892.78232 360.32329 -312.15152 -407.34196 0 489000 -407.34262 -407.34262 -3.6445564 -4.4334226 -4.2629526 -2.2372939 -407.34262 0 489100 -407.34262 -407.34262 10.430769 17.335428 -0.23184511 14.188723 -407.34262 0 489200 -407.34262 -407.34262 0.58524611 0.89966323 0.36176411 0.49431098 -407.34262 0 489300 -407.34262 -407.34262 0.015338872 0.049941552 0.033377862 -0.037302798 -407.34262 0 489400 -407.34262 -407.34262 0.00046415393 0.00066452352 0.00053202182 0.00019591644 -407.34262 0 489474 -407.34262 -407.34262 0.00011824482 5.8833233e-05 9.674249e-05 0.00019915874 -407.34262 0 Loop time of 0.246641 on 1 procs for 547 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.341959999 -407.342623166 -407.342623166 Force two-norm initial, final = 0.872108 1.96598e-07 Force max component initial, final = 0.765354 1.70809e-07 Final line search alpha, max atom move = 1 1.70809e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19314 | 0.19314 | 0.19314 | 0.0 | 78.31 Neigh | 0.013954 | 0.013954 | 0.013954 | 0.0 | 5.66 Comm | 0.010182 | 0.010182 | 0.010182 | 0.0 | 4.13 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.17 Other | | 0.02888 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489474 -407.44544 -407.44544 428.64992 1098.3605 417.85847 -230.26921 -407.44544 0 489500 -407.44595 -407.44595 4.0907032 4.4824203 -4.2386754 12.028365 -407.44595 0 489600 -407.44598 -407.44598 0.3807082 0.65987995 0.42686979 0.055374842 -407.44598 0 489700 -407.44598 -407.44598 0.058231511 -0.21905195 0.19175426 0.20199223 -407.44598 0 489800 -407.44598 -407.44598 0.0065438574 -0.046005341 0.059532832 0.0061040809 -407.44598 0 489900 -407.44598 -407.44598 -0.0044743897 -0.0050044649 -0.0045802381 -0.0038384661 -407.44598 0 490000 -407.44598 -407.44598 -6.498066e-05 -0.00013301648 -3.569289e-05 -2.6232613e-05 -407.44598 0 490050 -407.44598 -407.44598 0.0001175982 0.00016246245 7.4793584e-05 0.00011553856 -407.44598 0 Loop time of 0.255438 on 1 procs for 576 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.445443671 -407.445976128 -407.445976128 Force two-norm initial, final = 1.02879 1.83112e-07 Force max component initial, final = 0.941765 1.39262e-07 Final line search alpha, max atom move = 1 1.39262e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20222 | 0.20222 | 0.20222 | 0.0 | 79.16 Neigh | 0.010716 | 0.010716 | 0.010716 | 0.0 | 4.20 Comm | 0.010844 | 0.010844 | 0.010844 | 0.0 | 4.25 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.04 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.19 Other | | 0.03106 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490050 -407.54604 -407.54604 412.26016 1101.7532 368.48529 -233.45797 -407.54604 0 490100 -407.54657 -407.54657 1.8365177 -0.61234849 -0.4718508 6.5937525 -407.54657 0 490200 -407.54658 -407.54658 0.25310396 0.67998751 -0.55048319 0.62980756 -407.54658 0 490300 -407.54658 -407.54658 -0.11261381 -0.18050662 -0.15331884 -0.004015959 -407.54658 0 490400 -407.54658 -407.54658 0.00021843809 0.001180079 0.0024785017 -0.0030032664 -407.54658 0 490500 -407.54658 -407.54658 -3.0925731e-08 1.2525962e-06 -4.8830202e-07 -8.5707136e-07 -407.54658 0 490600 -407.54658 -407.54658 -3.0713285e-08 -4.7174992e-08 -1.1573963e-08 -3.3390901e-08 -407.54658 0 490700 -407.54658 -407.54658 -2.5933584e-09 -4.7352389e-09 5.3265387e-10 -3.5774902e-09 -407.54658 0 490704 -407.54658 -407.54658 -2.2809693e-09 -1.7503272e-09 -3.5566551e-09 -1.5359254e-09 -407.54658 0 Loop time of 0.294391 on 1 procs for 654 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.546037913 -407.546582131 -407.546582131 Force two-norm initial, final = 1.01827 4.8698e-12 Force max component initial, final = 0.944938 3.05139e-12 Final line search alpha, max atom move = 1 3.05139e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23729 | 0.23729 | 0.23729 | 0.0 | 80.60 Neigh | 0.0069768 | 0.0069768 | 0.0069768 | 0.0 | 2.37 Comm | 0.012192 | 0.012192 | 0.012192 | 0.0 | 4.14 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.05 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.20 Other | | 0.0372 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490704 -407.62591 -407.62591 355.16255 1000.0952 292.18421 -226.79177 -407.62591 0 490800 -407.62639 -407.62639 -7.843948 -18.62915 6.6209872 -11.523682 -407.62639 0 490900 -407.62639 -407.62639 0.019127425 0.36344371 0.13989841 -0.44595985 -407.62639 0 491000 -407.62639 -407.62639 0.030401442 0.015021559 0.02647261 0.049710157 -407.62639 0 491100 -407.62639 -407.62639 0.0051137998 0.0046488881 0.0057759719 0.0049165394 -407.62639 0 491102 -407.62639 -407.62639 -5.5574856e-07 0.00037640855 -0.0011036284 0.0007255526 -407.62639 0 Loop time of 0.182974 on 1 procs for 398 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.625913397 -407.626394049 -407.626394049 Force two-norm initial, final = 0.916726 1.46806e-06 Force max component initial, final = 0.857989 9.47095e-07 Final line search alpha, max atom move = 1 9.47095e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14333 | 0.14333 | 0.14333 | 0.0 | 78.33 Neigh | 0.0096123 | 0.0096123 | 0.0096123 | 0.0 | 5.25 Comm | 0.0077281 | 0.0077281 | 0.0077281 | 0.0 | 4.22 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.04 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.19 Other | | 0.02189 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 491102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491102 -407.67447 -407.67447 343.39295 831.77866 333.7599 -135.3597 -407.67447 0 491200 -407.67473 -407.67473 -2.0316745 0.14504207 -3.1163722 -3.1236934 -407.67473 0 491300 -407.67473 -407.67473 0.63108529 0.56518054 1.6942777 -0.36620242 -407.67473 0 491400 -407.67473 -407.67473 -0.80460743 -0.70765316 -1.0932805 -0.61288868 -407.67473 0 491500 -407.67473 -407.67473 -0.030247066 -0.026439255 -0.03141046 -0.032891484 -407.67473 0 491600 -407.67473 -407.67473 2.552509e-06 -2.9467132e-06 2.0602269e-05 -9.9980291e-06 -407.67473 0 491700 -407.67473 -407.67473 -1.6065184e-07 2.0796588e-07 -8.1483812e-07 1.2491671e-07 -407.67473 0 491800 -407.67473 -407.67473 -1.842159e-09 -1.0216169e-08 -3.8554335e-09 8.545126e-09 -407.67473 0 491900 -407.67473 -407.67473 4.6471516e-11 4.684649e-09 6.3897746e-11 -4.6091322e-09 -407.67473 0 491983 -407.67473 -407.67473 -3.575418e-09 -7.0688498e-10 -9.7227405e-10 -9.047095e-09 -407.67473 0 Loop time of 0.380111 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.67446513 -407.674728332 -407.674728332 Force two-norm initial, final = 0.778719 8.09458e-12 Force max component initial, final = 0.713764 7.7669e-12 Final line search alpha, max atom move = 1 7.7669e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31073 | 0.31073 | 0.31073 | 0.0 | 81.75 Neigh | 0.0055583 | 0.0055583 | 0.0055583 | 0.0 | 1.46 Comm | 0.015287 | 0.015287 | 0.015287 | 0.0 | 4.02 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.04 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.19 Other | | 0.04766 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 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 : 491983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491983 -407.70253 -407.70253 225.49403 385.68023 414.21078 -123.40891 -407.70253 0 492000 -407.70269 -407.70269 14.174266 5.4108852 25.233706 11.878207 -407.70269 0 492100 -407.70271 -407.70271 0.27821739 1.6452707 -1.8644753 1.0538568 -407.70271 0 492200 -407.70271 -407.70271 -0.28392287 -0.10266185 -0.64318196 -0.10592481 -407.70271 0 492300 -407.70271 -407.70271 -0.093041011 -0.25520779 -0.11197333 0.088058094 -407.70271 0 492400 -407.70271 -407.70271 -0.3645747 -0.25285068 -0.46366511 -0.37720831 -407.70271 0 492500 -407.70271 -407.70271 0.0006704593 0.0007901931 -5.5899836e-05 0.0012770846 -407.70271 0 492544 -407.70271 -407.70271 -0.00011995163 -0.00019669399 -7.6587249e-05 -8.6573656e-05 -407.70271 0 Loop time of 0.261339 on 1 procs for 561 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.702533106 -407.702711431 -407.702711431 Force two-norm initial, final = 0.498357 2.43258e-07 Force max component initial, final = 0.355527 1.68828e-07 Final line search alpha, max atom move = 1 1.68828e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20772 | 0.20772 | 0.20772 | 0.0 | 79.48 Neigh | 0.010304 | 0.010304 | 0.010304 | 0.0 | 3.94 Comm | 0.010798 | 0.010798 | 0.010798 | 0.0 | 4.13 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.04 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.18 Other | | 0.03194 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 35 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492544 -407.73008 -407.73008 -66.99912 -337.87126 413.04053 -276.16663 -407.73008 0 492600 -407.73062 -407.73062 -29.024409 9.5720526 -81.010848 -15.634432 -407.73062 0 492700 -407.73065 -407.73065 0.83854302 1.0340651 -0.87542235 2.3569863 -407.73065 0 492800 -407.73065 -407.73065 -0.28668789 -0.18742202 1.4078753 -2.080517 -407.73065 0 492900 -407.73065 -407.73065 0.00024391753 0.0038467189 -0.0090895201 0.0059745538 -407.73065 0 493000 -407.73065 -407.73065 -8.7612874e-06 -6.4926514e-06 -9.3427895e-06 -1.0448421e-05 -407.73065 0 493100 -407.73065 -407.73065 -5.3234644e-08 -8.7853411e-08 -4.4804275e-07 3.7619223e-07 -407.73065 0 493185 -407.73065 -407.73065 -3.1019716e-09 -2.7878239e-09 -3.0400232e-09 -3.4780677e-09 -407.73065 0 Loop time of 0.296082 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.730075906 -407.730649598 -407.730649598 Force two-norm initial, final = 0.52048 7.89147e-12 Force max component initial, final = 0.354573 2.9859e-12 Final line search alpha, max atom move = 1 2.9859e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23773 | 0.23773 | 0.23773 | 0.0 | 80.29 Neigh | 0.0084808 | 0.0084808 | 0.0084808 | 0.0 | 2.86 Comm | 0.012249 | 0.012249 | 0.012249 | 0.0 | 4.14 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.19 Other | | 0.03695 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493185 -407.75881 -407.75881 -294.39002 -916.97059 382.86622 -349.06569 -407.75881 0 493200 -407.75958 -407.75958 116.52032 24.546402 226.84311 98.171443 -407.75958 0 493300 -407.75971 -407.75971 -0.82251276 -4.0817348 1.6302113 -0.016014792 -407.75971 0 493400 -407.75972 -407.75972 0.20011851 -0.25692102 -0.47775118 1.3350277 -407.75972 0 493500 -407.75972 -407.75972 0.030384609 -0.041473816 0.058151136 0.074476508 -407.75972 0 493600 -407.75972 -407.75972 -0.0012517591 -0.0019462041 -0.00075884907 -0.0010502241 -407.75972 0 493700 -407.75972 -407.75972 -0.00038053691 -0.00025723026 -0.0001178709 -0.00076650957 -407.75972 0 493734 -407.75972 -407.75972 -0.0020006996 -0.0021985018 -0.0015570809 -0.0022465162 -407.75972 0 Loop time of 0.239076 on 1 procs for 549 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.758814649 -407.759716431 -407.759716431 Force two-norm initial, final = 0.907811 3.01832e-06 Force max component initial, final = 0.787101 1.92808e-06 Final line search alpha, max atom move = 1 1.92808e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1864 | 0.1864 | 0.1864 | 0.0 | 77.97 Neigh | 0.01449 | 0.01449 | 0.01449 | 0.0 | 6.06 Comm | 0.0099053 | 0.0099053 | 0.0099053 | 0.0 | 4.14 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.17 Other | | 0.02779 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493734 -407.77261 -407.77261 -275.06698 -1042.9576 404.62984 -186.87321 -407.77261 0 493800 -407.77326 -407.77326 -8.5017058 -5.715733 -10.758797 -9.030587 -407.77326 0 493900 -407.77326 -407.77326 -5.1749847 -5.6920571 -3.2328172 -6.6000797 -407.77326 0 494000 -407.77326 -407.77326 -0.92294167 -1.8278331 1.4254385 -2.3664304 -407.77326 0 494100 -407.77327 -407.77327 -0.069796829 -0.24842877 0.038917473 0.00012080907 -407.77327 0 494200 -407.77327 -407.77327 -0.052486188 -0.064051519 -0.046657031 -0.046750013 -407.77327 0 Loop time of 0.201644 on 1 procs for 466 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.772605186 -407.773265041 -407.773265041 Force two-norm initial, final = 0.97514 7.93701e-05 Force max component initial, final = 0.895038 5.49942e-05 Final line search alpha, max atom move = 1 5.49942e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15744 | 0.15744 | 0.15744 | 0.0 | 78.08 Neigh | 0.0090289 | 0.0090289 | 0.0090289 | 0.0 | 4.48 Comm | 0.008955 | 0.008955 | 0.008955 | 0.0 | 4.44 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.19 Other | | 0.02576 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 494200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494200 -407.76021 -407.76021 -33.83007 -725.00015 479.2985 144.21144 -407.76021 0 494300 -407.76092 -407.76092 -1.2278137 1.7492882 -5.7751895 0.3424601 -407.76092 0 494400 -407.76093 -407.76093 -0.4932941 0.57824773 -1.741334 -0.31679599 -407.76093 0 494500 -407.76093 -407.76093 -0.1224763 0.021287053 0.6842641 -1.0729801 -407.76093 0 494600 -407.76093 -407.76093 -0.073474857 0.037147402 -0.36950484 0.11193287 -407.76093 0 494700 -407.76093 -407.76093 -0.051371245 -0.085900869 -0.00236136 -0.065851505 -407.76093 0 494800 -407.76093 -407.76093 2.1972579e-05 -0.00010771443 -0.00021397447 0.00038760664 -407.76093 0 494900 -407.76093 -407.76093 3.8920299e-06 3.7840756e-06 5.5306074e-06 2.3614068e-06 -407.76093 0 494940 -407.76093 -407.76093 3.5310056e-07 -6.1873637e-07 7.4736334e-07 9.306747e-07 -407.76093 0 Loop time of 0.30818 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.760209616 -407.760931898 -407.760931898 Force two-norm initial, final = 0.760193 3.53794e-09 Force max component initial, final = 0.622067 7.98481e-10 Final line search alpha, max atom move = 1 7.98481e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24339 | 0.24339 | 0.24339 | 0.0 | 78.98 Neigh | 0.010008 | 0.010008 | 0.010008 | 0.0 | 3.25 Comm | 0.013501 | 0.013501 | 0.013501 | 0.0 | 4.38 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.19 Other | | 0.04056 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494940 -407.72263 -407.72263 258.31938 -268.08439 548.75141 494.2911 -407.72263 0 495000 -407.72436 -407.72436 -58.399967 -112.75404 -17.245676 -45.200185 -407.72436 0 495100 -407.72442 -407.72442 -1.2463058 -2.5159973 -1.5446391 0.32171909 -407.72442 0 495200 -407.72442 -407.72442 -0.14345617 -0.21281847 -0.13038886 -0.087161187 -407.72442 0 495300 -407.72442 -407.72442 0.0012086947 -0.018336643 0.018671004 0.0032917232 -407.72442 0 495357 -407.72442 -407.72442 -0.0038942427 -0.0042999863 -0.0030879376 -0.0042948042 -407.72442 0 Loop time of 0.185978 on 1 procs for 417 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 = -407.722627429 -407.724421647 -407.724421647 Force two-norm initial, final = 0.691569 7.54151e-06 Force max component initial, final = 0.470854 3.69193e-06 Final line search alpha, max atom move = 1 3.69193e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13942 | 0.13942 | 0.13942 | 0.0 | 74.97 Neigh | 0.014808 | 0.014808 | 0.014808 | 0.0 | 7.96 Comm | 0.0085075 | 0.0085075 | 0.0085075 | 0.0 | 4.57 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.04 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.18 Other | | 0.02282 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495357 -407.66747 -407.66747 296.85757 -104.9552 403.0993 592.42861 -407.66747 0 495400 -407.66939 -407.66939 80.719996 70.287289 132.06696 39.80574 -407.66939 0 495500 -407.66951 -407.66951 2.6642288 2.6800117 4.1239732 1.1887013 -407.66951 0 495600 -407.66951 -407.66951 0.5498679 -0.20955059 1.6065188 0.25263548 -407.66951 0 495700 -407.66951 -407.66951 0.079717983 0.26333648 0.20359368 -0.22777621 -407.66951 0 495800 -407.66951 -407.66951 -0.011937581 -0.019715453 -0.010105329 -0.0059919611 -407.66951 0 495829 -407.66951 -407.66951 0.0027430507 -0.0026953304 0.0038564123 0.0070680701 -407.66951 0 Loop time of 0.207974 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.66747441 -407.669508215 -407.669508215 Force two-norm initial, final = 0.644184 7.38727e-06 Force max component initial, final = 0.50846 6.06654e-06 Final line search alpha, max atom move = 1 6.06654e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15656 | 0.15656 | 0.15656 | 0.0 | 75.28 Neigh | 0.016945 | 0.016945 | 0.016945 | 0.0 | 8.15 Comm | 0.0092421 | 0.0092421 | 0.0092421 | 0.0 | 4.44 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.04 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.18 Other | | 0.02478 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495829 -407.60213 -407.60213 9.0191248 -361.70346 7.843321 380.91751 -407.60213 0 495900 -407.60315 -407.60315 8.5269455 1.990673 16.788399 6.8017641 -407.60315 0 496000 -407.60318 -407.60318 -2.9830356 1.9079553 6.9194909 -17.776553 -407.60318 0 496100 -407.60318 -407.60318 0.31500148 0.67568097 0.43720608 -0.16788262 -407.60318 0 496200 -407.60318 -407.60318 1.6889529 2.7337154 0.57511364 1.7580298 -407.60318 0 496300 -407.60318 -407.60318 0.0066896561 0.012626589 0.039526526 -0.032084147 -407.60318 0 496400 -407.60318 -407.60318 0.000692396 -0.0011389495 -0.0070079858 0.010224123 -407.60318 0 496448 -407.60318 -407.60318 0.0012342021 -0.0020053839 0.00086797633 0.0048400138 -407.60318 0 Loop time of 0.261964 on 1 procs for 619 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.602129337 -407.603181783 -407.603181783 Force two-norm initial, final = 0.466409 5.78757e-06 Force max component initial, final = 0.327019 4.15448e-06 Final line search alpha, max atom move = 1 4.15448e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20177 | 0.20177 | 0.20177 | 0.0 | 77.02 Neigh | 0.016051 | 0.016051 | 0.016051 | 0.0 | 6.13 Comm | 0.0114 | 0.0114 | 0.0114 | 0.0 | 4.35 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.18 Other | | 0.03218 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496448 -407.53406 -407.53406 -362.68996 -742.63916 -395.64493 50.214201 -407.53406 0 496500 -407.53433 -407.53433 7.0681575 11.255283 2.2095756 7.739614 -407.53433 0 496600 -407.53434 -407.53434 0.1991697 0.093749343 0.27424359 0.22951617 -407.53434 0 496700 -407.53434 -407.53434 -0.23526935 -0.44281353 -0.30345102 0.040456509 -407.53434 0 496800 -407.53434 -407.53434 -0.0075039785 0.034026283 -0.022464015 -0.034074204 -407.53434 0 496900 -407.53434 -407.53434 0.0006530323 0.00061374947 0.00050425769 0.00084108975 -407.53434 0 496950 -407.53434 -407.53434 1.2645436e-05 0.00016559356 0.00024871081 -0.00037636806 -407.53434 0 Loop time of 0.215467 on 1 procs for 502 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.534058857 -407.53434334 -407.53434334 Force two-norm initial, final = 0.725271 4.13259e-07 Force max component initial, final = 0.637593 3.22998e-07 Final line search alpha, max atom move = 1 3.22998e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17001 | 0.17001 | 0.17001 | 0.0 | 78.90 Neigh | 0.0078974 | 0.0078974 | 0.0078974 | 0.0 | 3.67 Comm | 0.0092733 | 0.0092733 | 0.0092733 | 0.0 | 4.30 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.04 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.17 Other | | 0.02783 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496950 -407.47055 -407.47055 -501.63796 -855.46856 -550.99163 -98.453687 -407.47055 0 497000 -407.47076 -407.47076 -1.1052572 -1.1657237 0.47286797 -2.622916 -407.47076 0 497100 -407.47076 -407.47076 -0.0073908462 -0.097485667 -0.085240739 0.16055387 -407.47076 0 497200 -407.47076 -407.47076 0.082610926 0.13122184 0.053405492 0.063205445 -407.47076 0 497300 -407.47076 -407.47076 0.02870258 0.054809152 0.01467069 0.016627899 -407.47076 0 497400 -407.47076 -407.47076 3.3607592e-06 4.2387893e-07 8.7092166e-06 9.4918218e-07 -407.47076 0 497500 -407.47076 -407.47076 1.3970719e-07 1.5529938e-07 1.5839861e-07 1.0542357e-07 -407.47076 0 497600 -407.47076 -407.47076 -4.0732401e-10 -9.4987532e-10 1.0889044e-09 -1.3610011e-09 -407.47076 0 497613 -407.47076 -407.47076 4.5221353e-09 4.0292733e-09 8.8873385e-10 8.6483987e-09 -407.47076 0 Loop time of 0.308183 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.470545807 -407.470758894 -407.470758894 Force two-norm initial, final = 0.877913 8.39591e-12 Force max component initial, final = 0.734281 7.41959e-12 Final line search alpha, max atom move = 1 7.41959e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24686 | 0.24686 | 0.24686 | 0.0 | 80.10 Neigh | 0.0044954 | 0.0044954 | 0.0044954 | 0.0 | 1.46 Comm | 0.013308 | 0.013308 | 0.013308 | 0.0 | 4.32 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.05 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.21 Other | | 0.04271 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 497613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497613 -407.41634 -407.41634 -430.69586 -729.93973 -482.21549 -79.932357 -407.41634 0 497700 -407.41649 -407.41649 -1.572056 -3.2598302 -0.42667409 -1.0296637 -407.41649 0 497800 -407.41649 -407.41649 0.0015237261 -0.0049107967 0.00023215148 0.0092498234 -407.41649 0 497900 -407.41649 -407.41649 -7.0896416e-05 -0.00029859714 -0.00022419314 0.00031010103 -407.41649 0 498000 -407.41649 -407.41649 1.5184669e-05 1.0682626e-05 1.9462833e-05 1.540855e-05 -407.41649 0 498054 -407.41649 -407.41649 -5.7332735e-08 1.2198733e-07 -2.4431423e-07 -4.9671302e-08 -407.41649 0 Loop time of 0.196416 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.416338098 -407.416490707 -407.416490707 Force two-norm initial, final = 0.754104 2.47829e-10 Force max component initial, final = 0.626307 2.09589e-10 Final line search alpha, max atom move = 1 2.09589e-10 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15559 | 0.15559 | 0.15559 | 0.0 | 79.22 Neigh | 0.0059221 | 0.0059221 | 0.0059221 | 0.0 | 3.02 Comm | 0.0084808 | 0.0084808 | 0.0084808 | 0.0 | 4.32 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.06 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.20 Other | | 0.02592 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 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 : 498054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498054 -407.37436 -407.37436 -319.24062 -548.54346 -375.89284 -33.285569 -407.37436 0 498100 -407.37444 -407.37444 -1.4494814 -5.3339616 -5.5612302 6.5467476 -407.37444 0 498200 -407.37444 -407.37444 -0.012812101 -0.44709658 0.59290686 -0.18424659 -407.37444 0 498300 -407.37444 -407.37444 0.30142314 0.22689472 0.087615468 0.58975924 -407.37444 0 498400 -407.37444 -407.37444 1.7402026 0.93295241 2.3553797 1.9322756 -407.37444 0 498500 -407.37444 -407.37444 0.0053593405 0.006314672 0.005286812 0.0044765374 -407.37444 0 498600 -407.37444 -407.37444 0.00019749465 0.0008310509 0.00066470683 -0.00090327377 -407.37444 0 498684 -407.37444 -407.37444 1.8911147e-05 -5.5261959e-05 -2.6040497e-05 0.0001380359 -407.37444 0 Loop time of 0.267936 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.374356822 -407.37443909 -407.37443909 Force two-norm initial, final = 0.571292 1.41313e-07 Force max component initial, final = 0.470519 1.18363e-07 Final line search alpha, max atom move = 1 1.18363e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21798 | 0.21798 | 0.21798 | 0.0 | 81.35 Neigh | 0.0024805 | 0.0024805 | 0.0024805 | 0.0 | 0.93 Comm | 0.011227 | 0.011227 | 0.011227 | 0.0 | 4.19 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.04 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.20 Other | | 0.0356 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 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 : 498684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498684 -407.34836 -407.34836 -178.5338 -317.54367 -238.32943 20.271688 -407.34836 0 498700 -407.34839 -407.34839 -4.104207 -4.0775472 -0.61499757 -7.6200761 -407.34839 0 498800 -407.34839 -407.34839 0.13773664 1.1974344 -0.29889022 -0.48533427 -407.34839 0 498900 -407.34839 -407.34839 -0.048593709 -0.032977418 -0.052652764 -0.060150944 -407.34839 0 499000 -407.34839 -407.34839 -0.12684705 -0.13826957 -0.14380365 -0.098467922 -407.34839 0 499100 -407.34839 -407.34839 0.030726785 0.067026776 -0.0050553932 0.030208974 -407.34839 0 499139 -407.34839 -407.34839 -0.0054902059 -0.050500129 0.029054468 0.0049750429 -407.34839 0 Loop time of 0.187324 on 1 procs for 455 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.348359043 -407.348392722 -407.348392722 Force two-norm initial, final = 0.341054 5.10253e-05 Force max component initial, final = 0.272315 4.33071e-05 Final line search alpha, max atom move = 1 4.33071e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15221 | 0.15221 | 0.15221 | 0.0 | 81.26 Neigh | 0.0024943 | 0.0024943 | 0.0024943 | 0.0 | 1.33 Comm | 0.0077746 | 0.0077746 | 0.0077746 | 0.0 | 4.15 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.04 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.18 Other | | 0.02441 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 499139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499139 -407.34168 -407.34168 -29.121557 -76.90869 -62.176928 51.720947 -407.34168 0 499200 -407.34168 -407.34168 1.4298136 4.9992014 -0.75837298 0.048612419 -407.34168 0 499300 -407.34168 -407.34168 0.16806638 0.1768612 0.33835257 -0.011014622 -407.34168 0 499400 -407.34168 -407.34168 0.079226563 -0.017492017 0.21528763 0.03988408 -407.34168 0 499500 -407.34169 -407.34169 -0.07607982 0.42652316 -0.067874705 -0.58688791 -407.34169 0 499584 -407.34169 -407.34169 9.0107942e-05 0.00069490297 -0.00052911158 0.00010453243 -407.34169 0 Loop time of 0.188674 on 1 procs for 445 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.341678055 -407.341685009 -407.341685009 Force two-norm initial, final = 0.095852 9.90903e-07 Force max component initial, final = 0.0659461 5.95858e-07 Final line search alpha, max atom move = 1 5.95858e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15425 | 0.15425 | 0.15425 | 0.0 | 81.75 Neigh | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.78 Comm | 0.0077021 | 0.0077021 | 0.0077021 | 0.0 | 4.08 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.04 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.22 Other | | 0.02476 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 499584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499584 -407.35531 -407.35531 124.07614 165.90547 132.43641 73.886541 -407.35531 0 499600 -407.35532 -407.35532 4.2298174 12.903995 2.7665745 -2.9811174 -407.35532 0 499700 -407.35532 -407.35532 -0.54208781 -1.3722603 -0.36443582 0.11043266 -407.35532 0 499800 -407.35532 -407.35532 0.65445276 0.79316933 0.49606238 0.67412656 -407.35532 0 499900 -407.35532 -407.35532 -0.15241653 -0.12944021 -0.20646327 -0.12134611 -407.35532 0 500000 -407.35532 -407.35532 -0.025497986 -0.11029728 0.22627093 -0.1924676 -407.35532 0 500100 -407.35532 -407.35532 -0.018367324 -0.068786628 -0.022194305 0.035878962 -407.35532 0 500200 -407.35532 -407.35532 0.024297867 0.035983169 0.010706809 0.026203622 -407.35532 0 500300 -407.35532 -407.35532 0.00010335752 0.00010113861 8.1023074e-05 0.00012791087 -407.35532 0 500400 -407.35532 -407.35532 1.2502437e-07 -1.9907432e-06 2.0341966e-06 3.3161972e-07 -407.35532 0 500500 -407.35532 -407.35532 -2.6204046e-08 -2.3107242e-08 -4.031744e-08 -1.5187456e-08 -407.35532 0 500554 -407.35532 -407.35532 3.1377243e-09 -1.5721096e-10 4.9586727e-09 4.6117113e-09 -407.35532 0 Loop time of 0.403061 on 1 procs for 970 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.355307918 -407.355323675 -407.355323675 Force two-norm initial, final = 0.192903 5.97899e-12 Force max component initial, final = 0.142255 4.252e-12 Final line search alpha, max atom move = 1 4.252e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32865 | 0.32865 | 0.32865 | 0.0 | 81.54 Neigh | 0.002949 | 0.002949 | 0.002949 | 0.0 | 0.73 Comm | 0.01686 | 0.01686 | 0.01686 | 0.0 | 4.18 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.04 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.19 Other | | 0.0537 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 500554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500554 -407.38721 -407.38721 271.00455 407.6118 296.22584 109.176 -407.38721 0 500600 -407.38727 -407.38727 -1.2168104 -5.5263173 5.8832903 -4.0074043 -407.38727 0 500700 -407.38728 -407.38728 -0.12476182 -0.44549198 -0.14677416 0.21798067 -407.38728 0 500800 -407.38728 -407.38728 -0.048898102 -0.089147899 -0.01704872 -0.040497687 -407.38728 0 500900 -407.38728 -407.38728 -8.9053097e-07 0.00097784625 4.6849104e-05 -0.0010273669 -407.38728 0 501000 -407.38728 -407.38728 8.1115945e-05 9.379091e-05 6.4119966e-05 8.5436958e-05 -407.38728 0 501100 -407.38728 -407.38728 -2.5629649e-08 -5.5014755e-08 -6.6069805e-09 -1.5267211e-08 -407.38728 0 501153 -407.38728 -407.38728 1.531119e-08 2.8199842e-08 9.3345071e-09 8.3992215e-09 -407.38728 0 Loop time of 0.244265 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.38721344 -407.387275606 -407.387275606 Force two-norm initial, final = 0.442405 2.68172e-11 Force max component initial, final = 0.349535 2.41828e-11 Final line search alpha, max atom move = 1 2.41828e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19621 | 0.19621 | 0.19621 | 0.0 | 80.33 Neigh | 0.00546 | 0.00546 | 0.00546 | 0.0 | 2.24 Comm | 0.01036 | 0.01036 | 0.01036 | 0.0 | 4.24 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.04 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.20 Other | | 0.03166 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 501153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501153 -407.43367 -407.43367 394.69099 619.29252 418.34831 146.43214 -407.43367 0 501200 -407.4338 -407.4338 -0.83775306 3.1988141 -9.639358 3.9272848 -407.4338 0 501300 -407.4338 -407.4338 -0.2479277 -0.18401696 -0.21966391 -0.34010223 -407.4338 0 501400 -407.4338 -407.4338 0.04504039 -0.079847524 0.33217072 -0.11720202 -407.4338 0 501500 -407.4338 -407.4338 0.0193194 0.032860214 0.022830396 0.0022675888 -407.4338 0 501588 -407.4338 -407.4338 0.01103273 0.017682583 0.014645742 0.00076986456 -407.4338 0 Loop time of 0.178543 on 1 procs for 435 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.43366993 -407.433804143 -407.433804143 Force two-norm initial, final = 0.653638 1.97301e-05 Force max component initial, final = 0.531156 1.51665e-05 Final line search alpha, max atom move = 1 1.51665e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14264 | 0.14264 | 0.14264 | 0.0 | 79.89 Neigh | 0.0050011 | 0.0050011 | 0.0050011 | 0.0 | 2.80 Comm | 0.007622 | 0.007622 | 0.007622 | 0.0 | 4.27 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.19 Other | | 0.02288 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501588 -407.49123 -407.49123 491.39186 784.24731 518.64979 171.27848 -407.49123 0 501600 -407.49143 -407.49143 -59.656728 -77.561321 -21.697791 -79.711071 -407.49143 0 501700 -407.49145 -407.49145 -0.4396422 -0.61096762 -0.78866889 0.08070992 -407.49145 0 501800 -407.49145 -407.49145 -0.035186354 0.011333988 -0.078022309 -0.038870742 -407.49145 0 501803 -407.49145 -407.49145 0.025791262 -0.0093988629 0.010571339 0.076201309 -407.49145 0 Loop time of 0.103325 on 1 procs for 215 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.491234594 -407.491450602 -407.491450602 Force two-norm initial, final = 0.820558 6.70987e-05 Force max component initial, final = 0.672822 6.54038e-05 Final line search alpha, max atom move = 1 6.54038e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078821 | 0.078821 | 0.078821 | 0.0 | 76.28 Neigh | 0.0068033 | 0.0068033 | 0.0068033 | 0.0 | 6.58 Comm | 0.0044732 | 0.0044732 | 0.0044732 | 0.0 | 4.33 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.04 Modify | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.19 Other | | 0.01298 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501803 -407.55713 -407.55713 498.67336 838.71133 524.28263 133.02611 -407.55713 0 501900 -407.55733 -407.55733 -2.3961836 -2.7779128 -0.46952441 -3.9411135 -407.55733 0 502000 -407.55733 -407.55733 -0.045989176 -0.033677094 -0.030695565 -0.073594868 -407.55733 0 502100 -407.55733 -407.55733 0.0042696834 0.014470654 -0.046196306 0.044534701 -407.55733 0 502105 -407.55733 -407.55733 -0.025206692 -0.043273754 -0.035409127 0.0030628061 -407.55733 0 Loop time of 0.129496 on 1 procs for 302 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.55712616 -407.557334717 -407.557334717 Force two-norm initial, final = 0.85692 4.89187e-05 Force max component initial, final = 0.7198 3.71386e-05 Final line search alpha, max atom move = 1 3.71386e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10165 | 0.10165 | 0.10165 | 0.0 | 78.50 Neigh | 0.0060163 | 0.0060163 | 0.0060163 | 0.0 | 4.65 Comm | 0.0056365 | 0.0056365 | 0.0056365 | 0.0 | 4.35 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.04 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.18 Other | | 0.01591 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 502105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502105 -407.62513 -407.62513 256.28911 594.30472 276.26155 -101.69896 -407.62513 0 502200 -407.62551 -407.62551 -5.3744619 -3.6829499 -6.0858877 -6.3545483 -407.62551 0 502300 -407.62552 -407.62552 -0.85492274 -2.3374818 0.64063119 -0.86791757 -407.62552 0 502400 -407.62552 -407.62552 -0.44835087 -1.1813889 -0.020432782 -0.14323097 -407.62552 0 502500 -407.62552 -407.62552 -0.063582509 -0.059681792 -0.12258046 -0.0084852747 -407.62552 0 502600 -407.62552 -407.62552 -0.039802955 -0.024792045 -0.024389129 -0.070227691 -407.62552 0 502700 -407.62552 -407.62552 -0.08957671 0.082036044 -0.11861261 -0.23215356 -407.62552 0 502800 -407.62552 -407.62552 -0.055927241 -0.090560381 0.08597464 -0.16319598 -407.62552 0 502900 -407.62552 -407.62552 -1.5909587e-05 -0.00043678972 0.00022321695 0.00016584401 -407.62552 0 503000 -407.62552 -407.62552 -1.3321144e-06 7.5136545e-06 -2.3593607e-05 1.2083609e-05 -407.62552 0 503100 -407.62552 -407.62552 -2.3371168e-08 -2.3474781e-07 -7.0018127e-08 2.3465243e-07 -407.62552 0 503200 -407.62552 -407.62552 -1.2008896e-08 -9.948115e-09 -2.7490408e-08 1.4118349e-09 -407.62552 0 503235 -407.62552 -407.62552 2.8225561e-08 2.1325303e-08 5.2474823e-08 1.0876556e-08 -407.62552 0 Loop time of 0.49808 on 1 procs for 1130 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.625132361 -407.625519007 -407.625519007 Force two-norm initial, final = 0.573562 4.96595e-11 Force max component initial, final = 0.510225 4.50576e-11 Final line search alpha, max atom move = 1 4.50576e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39763 | 0.39763 | 0.39763 | 0.0 | 79.83 Neigh | 0.011863 | 0.011863 | 0.011863 | 0.0 | 2.38 Comm | 0.02127 | 0.02127 | 0.02127 | 0.0 | 4.27 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.05 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.19 Other | | 0.06612 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503235 -407.68558 -407.68558 -147.14198 161.57802 -157.86643 -445.13752 -407.68558 0 503300 -407.68676 -407.68676 5.2468767 35.831435 -36.007453 15.916648 -407.68676 0 503400 -407.68678 -407.68678 0.99791227 -2.302243 3.525582 1.7703978 -407.68678 0 503500 -407.68678 -407.68678 0.23460504 0.61957097 -0.50073418 0.58497833 -407.68678 0 503600 -407.68678 -407.68678 -0.018297981 0.017762384 -0.1339658 0.061309472 -407.68678 0 503640 -407.68678 -407.68678 -0.038547699 -0.035347316 -0.062665407 -0.017630373 -407.68678 0 Loop time of 0.187194 on 1 procs for 405 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.685577105 -407.686782656 -407.686782656 Force two-norm initial, final = 0.449144 6.64297e-05 Force max component initial, final = 0.382229 5.38107e-05 Final line search alpha, max atom move = 1 5.38107e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14094 | 0.14094 | 0.14094 | 0.0 | 75.29 Neigh | 0.014455 | 0.014455 | 0.014455 | 0.0 | 7.72 Comm | 0.0085413 | 0.0085413 | 0.0085413 | 0.0 | 4.56 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.18 Other | | 0.02285 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9354 ave 9354 max 9354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9354 Ave neighs/atom = 80.6379 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503640 -407.73169 -407.73169 -317.07284 81.094067 -467.37318 -564.9394 -407.73169 0 503700 -407.73336 -407.73336 -26.305264 -11.529262 -11.089725 -56.296805 -407.73336 0 503800 -407.7334 -407.7334 -0.10291802 -0.026706036 0.083256822 -0.36530483 -407.7334 0 503900 -407.7334 -407.7334 0.065351947 0.45246322 0.16089193 -0.41729931 -407.7334 0 504000 -407.7334 -407.7334 -0.06873429 -0.18634239 -0.7834688 0.76360832 -407.7334 0 504100 -407.7334 -407.7334 -0.0007291374 0.0040388483 -0.0075794307 0.0013531701 -407.7334 0 504104 -407.7334 -407.7334 -0.0049818573 -0.023410845 0.021134652 -0.012669379 -407.7334 0 Loop time of 0.200588 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.731685854 -407.73340463 -407.73340463 Force two-norm initial, final = 0.652307 3.0094e-05 Force max component initial, final = 0.485039 2.00897e-05 Final line search alpha, max atom move = 1 2.00897e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15194 | 0.15194 | 0.15194 | 0.0 | 75.75 Neigh | 0.013746 | 0.013746 | 0.013746 | 0.0 | 6.85 Comm | 0.0091233 | 0.0091233 | 0.0091233 | 0.0 | 4.55 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.04 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.17 Other | | 0.02535 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504104 -407.75901 -407.75901 -173.42731 420.82019 -537.37418 -403.72794 -407.75901 0 504200 -407.76011 -407.76011 3.8594802 0.28008915 6.1733066 5.1250449 -407.76011 0 504300 -407.76013 -407.76013 2.1523194 3.2178377 2.9348579 0.30426253 -407.76013 0 504400 -407.76013 -407.76013 0.69830365 0.85583917 0.40513214 0.83393965 -407.76013 0 504500 -407.76013 -407.76013 -0.0021897295 -0.0099846574 -0.013580821 0.01699629 -407.76013 0 504600 -407.76013 -407.76013 0.032166486 0.0066382472 0.043368637 0.046492574 -407.76013 0 504700 -407.76013 -407.76013 0.0028862725 0.0032808349 0.0085217119 -0.0031437295 -407.76013 0 504760 -407.76013 -407.76013 0.0031325043 0.0062216258 0.0093304546 -0.0061545677 -407.76013 0 Loop time of 0.271398 on 1 procs for 656 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.759006502 -407.760134774 -407.760134774 Force two-norm initial, final = 0.690442 1.13128e-05 Force max component initial, final = 0.461252 8.01118e-06 Final line search alpha, max atom move = 1 8.01118e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21211 | 0.21211 | 0.21211 | 0.0 | 78.15 Neigh | 0.011947 | 0.011947 | 0.011947 | 0.0 | 4.40 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 4.37 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.19 Other | | 0.03486 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 48 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 : 504760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504760 -407.76239 -407.76239 108.10297 892.91948 -465.49816 -103.11241 -407.76239 0 504800 -407.76294 -407.76294 -2.0050193 -3.5587016 -1.2851898 -1.1711664 -407.76294 0 504900 -407.76295 -407.76295 -4.0662243 -6.1604779 -6.3373056 0.29911046 -407.76295 0 505000 -407.76295 -407.76295 -0.16098091 -0.38910905 -0.11630391 0.022470222 -407.76295 0 505083 -407.76295 -407.76295 0.035579214 0.056821967 0.029572946 0.02034273 -407.76295 0 Loop time of 0.154297 on 1 procs for 323 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 = -407.762386527 -407.762953439 -407.762953439 Force two-norm initial, final = 0.870515 7.696e-05 Force max component initial, final = 0.766307 4.87358e-05 Final line search alpha, max atom move = 1 4.87358e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11756 | 0.11756 | 0.11756 | 0.0 | 76.19 Neigh | 0.010214 | 0.010214 | 0.010214 | 0.0 | 6.62 Comm | 0.0067086 | 0.0067086 | 0.0067086 | 0.0 | 4.35 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.17 Other | | 0.01951 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 505083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505083 -407.74312 -407.74312 250.52151 1029.1824 -401.74411 124.12624 -407.74312 0 505100 -407.74369 -407.74369 3.1926539 7.1496176 -6.1404617 8.5688058 -407.74369 0 505200 -407.74372 -407.74372 0.026982393 0.34269335 -0.082137887 -0.17960829 -407.74372 0 505300 -407.74372 -407.74372 -1.5515525 -0.98101438 -2.4684814 -1.2051616 -407.74372 0 505400 -407.74372 -407.74372 -0.032545703 -0.18849149 0.14434549 -0.053491111 -407.74372 0 505500 -407.74372 -407.74372 0.0027383457 -0.013503204 -0.0089145899 0.030632831 -407.74372 0 505600 -407.74372 -407.74372 -8.0880703e-05 -0.0025574606 0.00081050043 0.001504318 -407.74372 0 505700 -407.74372 -407.74372 3.7954453e-05 -0.00019535188 -4.3439817e-05 0.00035265506 -407.74372 0 505728 -407.74372 -407.74372 -0.00043031007 -0.00063410043 -0.00073166324 7.483345e-05 -407.74372 0 Loop time of 0.29161 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.743120731 -407.743721332 -407.743721332 Force two-norm initial, final = 0.955783 8.946e-07 Force max component initial, final = 0.883291 6.2836e-07 Final line search alpha, max atom move = 1 6.2836e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23269 | 0.23269 | 0.23269 | 0.0 | 79.79 Neigh | 0.010017 | 0.010017 | 0.010017 | 0.0 | 3.44 Comm | 0.011997 | 0.011997 | 0.011997 | 0.0 | 4.11 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.04 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.17 Other | | 0.03629 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505728 -407.71509 -407.71509 173.25191 731.80858 -396.43283 184.38 -407.71509 0 505800 -407.71568 -407.71568 5.5948359 6.5010373 2.5811776 7.702293 -407.71568 0 505900 -407.71569 -407.71569 -0.21626282 1.8157817 -0.54828522 -1.916285 -407.71569 0 505919 -407.71569 -407.71569 0.0069982439 -0.032732106 0.0055800314 0.048146806 -407.71569 0 Loop time of 0.096338 on 1 procs for 191 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.715085512 -407.715686943 -407.715686943 Force two-norm initial, final = 0.735201 9.17593e-05 Force max component initial, final = 0.628186 4.13344e-05 Final line search alpha, max atom move = 1 4.13344e-05 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071317 | 0.071317 | 0.071317 | 0.0 | 74.03 Neigh | 0.0095029 | 0.0095029 | 0.0095029 | 0.0 | 9.86 Comm | 0.0042355 | 0.0042355 | 0.0042355 | 0.0 | 4.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Modify | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.14 Other | | 0.01112 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505919 -407.6907 -407.6907 -96.605747 77.653184 -428.57977 61.109348 -407.6907 0 506000 -407.69093 -407.69093 1.794593 1.1056316 0.97975043 3.298397 -407.69093 0 506100 -407.69093 -407.69093 -0.27381883 -0.15564665 -0.07828771 -0.58752214 -407.69093 0 506200 -407.69093 -407.69093 0.18206733 0.016959811 0.060475306 0.46876687 -407.69093 0 506300 -407.69093 -407.69093 0.016786694 0.016597791 9.6613893e-05 0.033665678 -407.69093 0 506400 -407.69093 -407.69093 -0.00065086502 -0.0004107232 0.0005594371 -0.002101309 -407.69093 0 506500 -407.69093 -407.69093 7.7438318e-07 4.0448043e-06 2.5988795e-06 -4.3205342e-06 -407.69093 0 506600 -407.69093 -407.69093 1.0093688e-08 1.9317841e-08 3.8870725e-08 -2.7907504e-08 -407.69093 0 506653 -407.69093 -407.69093 -2.7304336e-10 2.5721515e-09 9.7894874e-09 -1.3180769e-08 -407.69093 0 Loop time of 0.346514 on 1 procs for 734 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.690700224 -407.690930178 -407.690930178 Force two-norm initial, final = 0.38075 1.75017e-11 Force max component initial, final = 0.367951 1.13149e-11 Final line search alpha, max atom move = 1 1.13149e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28062 | 0.28062 | 0.28062 | 0.0 | 80.98 Neigh | 0.0054402 | 0.0054402 | 0.0054402 | 0.0 | 1.57 Comm | 0.014501 | 0.014501 | 0.014501 | 0.0 | 4.18 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.04 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.19 Other | | 0.04514 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 506653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506653 -407.6591 -407.6591 -373.97615 -650.7626 -399.97335 -71.192513 -407.6591 0 506700 -407.65919 -407.65919 0.7274997 0.15303691 1.9832315 0.046230665 -407.65919 0 506800 -407.65919 -407.65919 -0.56748968 -0.91487076 -0.30124117 -0.48635712 -407.65919 0 506900 -407.6592 -407.6592 0.067357164 0.050972 0.088105997 0.062993497 -407.6592 0 507000 -407.6592 -407.6592 -7.3753452e-05 -0.00081969872 0.00027678614 0.00032165222 -407.6592 0 507068 -407.6592 -407.6592 4.48744e-08 -4.0892121e-06 4.0608582e-06 1.629771e-07 -407.6592 0 Loop time of 0.188738 on 1 procs for 415 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.659096037 -407.659195037 -407.659195037 Force two-norm initial, final = 0.658688 5.29116e-09 Force max component initial, final = 0.558676 3.51063e-09 Final line search alpha, max atom move = 1 3.51063e-09 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1537 | 0.1537 | 0.1537 | 0.0 | 81.44 Neigh | 0.002476 | 0.002476 | 0.002476 | 0.0 | 1.31 Comm | 0.0077152 | 0.0077152 | 0.0077152 | 0.0 | 4.09 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.04 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.22 Other | | 0.02435 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 507068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507068 -407.59971 -407.59971 -414.70869 -959.6309 -311.59184 27.096656 -407.59971 0 507100 -407.60003 -407.60003 -4.8397312 -15.459318 22.583739 -21.643615 -407.60003 0 507200 -407.60004 -407.60004 -0.83765566 1.7772637 -3.6771015 -0.61312921 -407.60004 0 507300 -407.60004 -407.60004 -0.90555447 -0.74624728 -2.2624008 0.29198467 -407.60004 0 507400 -407.60004 -407.60004 -0.11060769 0.084453112 0.015117242 -0.43139342 -407.60004 0 507500 -407.60004 -407.60004 0.001079214 -0.0036560779 -0.0011773186 0.0080710386 -407.60004 0 507600 -407.60004 -407.60004 -0.00092973398 -0.00069315357 -0.0013487374 -0.00074731092 -407.60004 0 507621 -407.60004 -407.60004 -2.6976903e-06 -6.264291e-05 -3.3572841e-06 5.7907124e-05 -407.60004 0 Loop time of 0.298091 on 1 procs for 553 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.599708082 -407.600041661 -407.600041661 Force two-norm initial, final = 0.867687 1.01578e-07 Force max component initial, final = 0.823625 5.37758e-08 Final line search alpha, max atom move = 1 5.37758e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2428 | 0.2428 | 0.2428 | 0.0 | 81.45 Neigh | 0.0083938 | 0.0083938 | 0.0083938 | 0.0 | 2.82 Comm | 0.011328 | 0.011328 | 0.011328 | 0.0 | 3.80 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.04 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.18 Other | | 0.03491 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 507621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507621 -407.51049 -407.51049 -395.96392 -1032.8082 -314.78887 159.70529 -407.51049 0 507700 -407.51094 -407.51094 -0.83407376 -1.1409608 0.04792814 -1.4091887 -407.51094 0 507800 -407.51094 -407.51094 -0.025318077 0.18514489 0.087608594 -0.34870771 -407.51094 0 507900 -407.51094 -407.51094 0.27226659 0.39558919 -0.0059141734 0.42712475 -407.51094 0 508000 -407.51094 -407.51094 0.0035876513 -0.0044869525 0.0080760809 0.0071738256 -407.51094 0 508100 -407.51094 -407.51094 6.2294777e-05 0.00061423749 -0.0011145902 0.00068723705 -407.51094 0 508200 -407.51094 -407.51094 2.0079877e-08 -1.6948048e-07 5.151538e-08 1.7820473e-07 -407.51094 0 508300 -407.51094 -407.51094 2.4234246e-08 7.1299347e-08 -5.2710823e-08 5.4114214e-08 -407.51094 0 508400 -407.51094 -407.51094 2.4325091e-09 1.2615156e-09 -8.1900795e-10 6.8550196e-09 -407.51094 0 508411 -407.51094 -407.51094 3.88704e-09 -2.6208448e-09 5.5017066e-09 8.7802582e-09 -407.51094 0 Loop time of 0.507037 on 1 procs for 790 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.510489567 -407.510940246 -407.510940246 Force two-norm initial, final = 0.93859 9.38037e-12 Force max component initial, final = 0.886182 7.53005e-12 Final line search alpha, max atom move = 1 7.53005e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41307 | 0.41307 | 0.41307 | 0.0 | 81.47 Neigh | 0.0085251 | 0.0085251 | 0.0085251 | 0.0 | 1.68 Comm | 0.027666 | 0.027666 | 0.027666 | 0.0 | 5.46 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.17 Other | | 0.05679 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508411 -407.472 -407.472 -173.10946 -49.074615 -580.53651 110.28276 -407.472 0 508500 -407.47212 -407.47212 0.64672412 0.70855536 0.52972271 0.7018943 -407.47212 0 508600 -407.47213 -407.47213 0.18696938 0.26967144 0.16269749 0.12853921 -407.47213 0 508700 -407.47213 -407.47213 0.024255895 0.049378084 0.066405935 -0.043016333 -407.47213 0 508800 -407.47213 -407.47213 0.0069330333 0.031165629 -0.027467386 0.017100857 -407.47213 0 508900 -407.47213 -407.47213 0.0025332213 0.0013816904 0.0020573423 0.0041606313 -407.47213 0 509000 -407.47213 -407.47213 7.582846e-05 0.00014419984 3.6190588e-05 4.7094953e-05 -407.47213 0 509014 -407.47213 -407.47213 8.2768659e-06 8.4425932e-06 1.2453449e-05 3.9345558e-06 -407.47213 0 Loop time of 0.318 on 1 procs for 603 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.472003245 -407.472125122 -407.472125122 Force two-norm initial, final = 0.509185 1.69851e-08 Force max component initial, final = 0.497987 1.06848e-08 Final line search alpha, max atom move = 1 1.06848e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25668 | 0.25668 | 0.25668 | 0.0 | 80.72 Neigh | 0.0042882 | 0.0042882 | 0.0042882 | 0.0 | 1.35 Comm | 0.012933 | 0.012933 | 0.012933 | 0.0 | 4.07 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.04 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.19 Other | | 0.04336 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 509014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509014 -407.36026 -407.36026 -501.50402 -1291.1162 -394.26807 180.87217 -407.36026 0 509100 -407.36085 -407.36085 -0.95725799 -4.9606523 0.27344982 1.8154285 -407.36085 0 509200 -407.36086 -407.36086 0.065886639 -0.037358665 0.28092514 -0.045906558 -407.36086 0 509300 -407.36086 -407.36086 0.0083251256 0.055509782 0.013636481 -0.044170886 -407.36086 0 509400 -407.36086 -407.36086 4.4876548e-05 -0.00043730215 -0.00017644205 0.00074837384 -407.36086 0 509500 -407.36086 -407.36086 -4.84288e-07 1.3811921e-06 -6.9068077e-07 -2.1433753e-06 -407.36086 0 509600 -407.36086 -407.36086 -4.1099303e-09 -4.3183155e-09 -4.2937136e-09 -3.7177618e-09 -407.36086 0 509624 -407.36086 -407.36086 4.1326142e-09 7.8545815e-09 5.987005e-10 3.9445607e-09 -407.36086 0 Loop time of 0.332693 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.360261794 -407.3608561 -407.3608561 Force two-norm initial, final = 1.16995 7.70576e-12 Force max component initial, final = 1.10739 6.73919e-12 Final line search alpha, max atom move = 1 6.73919e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26164 | 0.26164 | 0.26164 | 0.0 | 78.64 Neigh | 0.011495 | 0.011495 | 0.011495 | 0.0 | 3.46 Comm | 0.013846 | 0.013846 | 0.013846 | 0.0 | 4.16 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.04 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.20 Other | | 0.04493 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509624 -407.25431 -407.25431 -376.1209 -1075.9484 -362.34551 309.93117 -407.25431 0 509700 -407.25511 -407.25511 -2.3884205 -9.2260408 6.5585333 -4.4977539 -407.25511 0 509800 -407.25512 -407.25512 0.056151027 -0.061004009 0.40328902 -0.17383193 -407.25512 0 509900 -407.25512 -407.25512 -0.0310875 -0.1110613 0.20720656 -0.18940776 -407.25512 0 510000 -407.25512 -407.25512 -0.025750071 0.0079526322 -0.066820809 -0.018382036 -407.25512 0 510100 -407.25512 -407.25512 0.00011434205 -0.00042736959 -8.0011474e-07 0.00077119586 -407.25512 0 510200 -407.25512 -407.25512 1.3505467e-05 7.1162437e-06 1.2620332e-05 2.0779826e-05 -407.25512 0 510212 -407.25512 -407.25512 5.7286904e-07 3.1881126e-07 6.3330505e-07 7.664908e-07 -407.25512 0 Loop time of 0.303075 on 1 procs for 588 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.254305891 -407.25511938 -407.25511938 Force two-norm initial, final = 1.01361 1.38017e-09 Force max component initial, final = 0.922542 6.56869e-10 Final line search alpha, max atom move = 1 6.56869e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23713 | 0.23713 | 0.23713 | 0.0 | 78.24 Neigh | 0.01382 | 0.01382 | 0.01382 | 0.0 | 4.56 Comm | 0.012755 | 0.012755 | 0.012755 | 0.0 | 4.21 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.04 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.19 Other | | 0.03869 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510212 -407.15905 -407.15905 -188.60034 -772.76842 -252.64482 459.6122 -407.15905 0 510300 -407.16016 -407.16016 -3.2143055 -4.4537598 -1.7569963 -3.4321603 -407.16016 0 510400 -407.16018 -407.16018 -0.099493845 -0.17065873 -0.20800041 0.080177603 -407.16018 0 510500 -407.16018 -407.16018 0.57812451 0.80357902 0.49000049 0.44079403 -407.16018 0 510571 -407.16018 -407.16018 -0.0044042948 0.039063119 -0.011082769 -0.041193234 -407.16018 0 Loop time of 0.216168 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.159048328 -407.160179268 -407.160179268 Force two-norm initial, final = 0.810739 6.52054e-05 Force max component initial, final = 0.662441 3.52992e-05 Final line search alpha, max atom move = 1 3.52992e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15885 | 0.15885 | 0.15885 | 0.0 | 73.48 Neigh | 0.021121 | 0.021121 | 0.021121 | 0.0 | 9.77 Comm | 0.0094535 | 0.0094535 | 0.0094535 | 0.0 | 4.37 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.16 Other | | 0.02635 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510571 -407.07685 -407.07685 -79.953034 -584.79877 -164.69012 509.62978 -407.07685 0 510600 -407.07799 -407.07799 -38.971958 -23.645062 -95.914212 2.6433981 -407.07799 0 510700 -407.07808 -407.07808 0.66443089 1.1151929 0.027242078 0.85085764 -407.07808 0 510800 -407.07808 -407.07808 0.70220698 0.3353154 -0.17856776 1.9498733 -407.07808 0 510900 -407.07808 -407.07808 0.043201533 0.078459851 -0.0049172894 0.056062038 -407.07808 0 511000 -407.07808 -407.07808 6.0884007e-05 7.078947e-05 3.1506185e-05 8.0356365e-05 -407.07808 0 511044 -407.07808 -407.07808 2.4997437e-07 1.2149529e-07 4.0630381e-08 5.8779743e-07 -407.07808 0 Loop time of 0.266132 on 1 procs for 473 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.076850639 -407.07807939 -407.07807939 Force two-norm initial, final = 0.693351 1.03388e-09 Force max component initial, final = 0.501271 5.03708e-10 Final line search alpha, max atom move = 1 5.03708e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20439 | 0.20439 | 0.20439 | 0.0 | 76.80 Neigh | 0.015702 | 0.015702 | 0.015702 | 0.0 | 5.90 Comm | 0.011421 | 0.011421 | 0.011421 | 0.0 | 4.29 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.05 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.18 Other | | 0.034 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511044 -407.01019 -407.01019 -17.288485 -426.81523 -108.64649 483.59626 -407.01019 0 511100 -407.01123 -407.01123 -6.8255559 9.5645685 14.868969 -44.910205 -407.01123 0 511200 -407.01126 -407.01126 -0.8805937 0.26591271 0.33106712 -3.2387609 -407.01126 0 511300 -407.01126 -407.01126 0.11181734 0.14223117 0.073041295 0.12017955 -407.01126 0 511400 -407.01126 -407.01126 0.36697263 0.33510169 0.39031258 0.37550362 -407.01126 0 511500 -407.01126 -407.01126 -0.0078782482 0.031402713 0.0020377425 -0.0570752 -407.01126 0 511600 -407.01126 -407.01126 -0.00037069899 1.3122132e-05 0.00011801633 -0.0012432354 -407.01126 0 511700 -407.01126 -407.01126 5.9472531e-06 -5.0811936e-05 0.00010868171 -4.0028015e-05 -407.01126 0 511800 -407.01126 -407.01126 -4.9676244e-07 1.7040539e-07 8.8468387e-07 -2.5453766e-06 -407.01126 0 511900 -407.01126 -407.01126 -5.8728817e-09 -6.3779351e-09 -9.8098392e-09 -1.4308707e-09 -407.01126 0 511952 -407.01126 -407.01126 1.02503e-09 1.0051286e-09 9.0650345e-10 1.1634579e-09 -407.01126 0 Loop time of 0.528597 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.010191519 -407.011264235 -407.011264235 Force two-norm initial, final = 0.575409 1.92391e-12 Force max component initial, final = 0.414527 9.97103e-13 Final line search alpha, max atom move = 1 9.97103e-13 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41906 | 0.41906 | 0.41906 | 0.0 | 79.28 Neigh | 0.016156 | 0.016156 | 0.016156 | 0.0 | 3.06 Comm | 0.021818 | 0.021818 | 0.021818 | 0.0 | 4.13 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.19 Other | | 0.07038 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511952 -406.96127 -406.96127 28.016118 -268.81963 -71.021514 423.8895 -406.96127 0 512000 -406.96205 -406.96205 -12.226133 -4.4064121 -34.716417 2.4444287 -406.96205 0 512100 -406.96209 -406.96209 -1.0316732 -2.1605732 -0.94577323 0.011326923 -406.96209 0 512200 -406.96209 -406.96209 0.13810178 -0.093081218 0.36725023 0.14013634 -406.96209 0 512300 -406.96209 -406.96209 0.040173261 0.020085616 0.084125683 0.016308483 -406.96209 0 512400 -406.96209 -406.96209 -0.005612464 -0.020798562 0.019207159 -0.015245989 -406.96209 0 512500 -406.96209 -406.96209 -5.5584811e-05 -6.3908405e-05 -4.4537715e-05 -5.8308314e-05 -406.96209 0 512522 -406.96209 -406.96209 -3.6634196e-07 2.4976655e-06 8.3801296e-07 -4.4347044e-06 -406.96209 0 Loop time of 0.313666 on 1 procs for 570 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.961274121 -406.962085619 -406.962085619 Force two-norm initial, final = 0.449105 1.54381e-08 Force max component initial, final = 0.363367 3.80108e-09 Final line search alpha, max atom move = 1 3.80108e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24081 | 0.24081 | 0.24081 | 0.0 | 76.77 Neigh | 0.019185 | 0.019185 | 0.019185 | 0.0 | 6.12 Comm | 0.01334 | 0.01334 | 0.01334 | 0.0 | 4.25 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.04 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.20 Other | | 0.03959 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512522 -406.93094 -406.93094 40.504561 -143.17646 -41.399393 306.08953 -406.93094 0 512600 -406.93138 -406.93138 -12.28451 9.4236682 -27.574286 -18.702911 -406.93138 0 512700 -406.93139 -406.93139 1.2202878 0.017406778 1.5228536 2.120603 -406.93139 0 512800 -406.93139 -406.93139 0.85463665 1.4646827 0.33872713 0.76050013 -406.93139 0 512900 -406.93139 -406.93139 -0.0077911831 -0.0015490457 -0.01371334 -0.0081111642 -406.93139 0 513000 -406.93139 -406.93139 -8.4045776e-05 -0.00012895828 -0.00047274525 0.00034956621 -406.93139 0 513100 -406.93139 -406.93139 2.2294943e-06 1.9822874e-06 1.9171483e-06 2.7890473e-06 -406.93139 0 513200 -406.93139 -406.93139 1.0984489e-08 -1.7691584e-08 9.0633518e-08 -3.9988467e-08 -406.93139 0 513295 -406.93139 -406.93139 2.9079133e-09 6.6065631e-10 4.5085333e-09 3.5545503e-09 -406.93139 0 Loop time of 0.391455 on 1 procs for 773 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.930942218 -406.931391003 -406.931391003 Force two-norm initial, final = 0.303908 8.25983e-12 Force max component initial, final = 0.262406 3.86533e-12 Final line search alpha, max atom move = 1 3.86533e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31403 | 0.31403 | 0.31403 | 0.0 | 80.22 Neigh | 0.0095468 | 0.0095468 | 0.0095468 | 0.0 | 2.44 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 4.16 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.19 Other | | 0.05076 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513295 -406.91802 -406.91802 20.672061 -59.125895 -18.373852 139.51593 -406.91802 0 513300 -406.91811 -406.91811 -23.372039 -20.855495 -62.557179 13.296557 -406.91811 0 513400 -406.91815 -406.91815 0.71389756 -0.42855732 2.3706766 0.19957336 -406.91815 0 513500 -406.91815 -406.91815 0.72022489 1.0404812 0.097652039 1.0225414 -406.91815 0 513600 -406.91815 -406.91815 -0.34315708 0.15915213 -0.67134525 -0.51727812 -406.91815 0 513700 -406.91815 -406.91815 -0.041079309 -0.31862477 0.37054806 -0.17516121 -406.91815 0 513800 -406.91815 -406.91815 -0.12264832 -0.22916733 -0.10109086 -0.03768678 -406.91815 0 513900 -406.91815 -406.91815 -0.048607781 -0.011403485 -0.072757309 -0.061662547 -406.91815 0 514000 -406.91815 -406.91815 -0.10665708 -0.13408266 -0.088815865 -0.097072709 -406.91815 0 514100 -406.91815 -406.91815 -0.00012769179 -0.00024403491 -9.9890177e-05 -3.915028e-05 -406.91815 0 514180 -406.91815 -406.91815 1.6035806e-06 1.2733594e-07 3.9360726e-07 4.2897985e-06 -406.91815 0 Loop time of 0.480567 on 1 procs for 885 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.918024261 -406.91814789 -406.91814789 Force two-norm initial, final = 0.138271 3.70857e-09 Force max component initial, final = 0.119613 3.67772e-09 Final line search alpha, max atom move = 1 3.67772e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38528 | 0.38528 | 0.38528 | 0.0 | 80.17 Neigh | 0.0090976 | 0.0090976 | 0.0090976 | 0.0 | 1.89 Comm | 0.019442 | 0.019442 | 0.019442 | 0.0 | 4.05 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.20 Other | | 0.0656 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514180 -406.92103 -406.92103 -3.7462624 13.643501 4.6821197 -29.564408 -406.92103 0 514200 -406.92106 -406.92106 -5.3969052 -6.5230991 -8.5739573 -1.0936591 -406.92106 0 514300 -406.92107 -406.92107 -0.34598183 0.79201763 -1.7451827 -0.084780459 -406.92107 0 514400 -406.92107 -406.92107 -0.8577695 -0.38766321 -0.82554938 -1.3600959 -406.92107 0 514500 -406.92107 -406.92107 -0.59682119 -0.55825102 -0.55074258 -0.68146998 -406.92107 0 514600 -406.92107 -406.92107 -0.085237925 -0.19772777 0.032743386 -0.09072939 -406.92107 0 514700 -406.92107 -406.92107 -0.30220413 -0.28012959 -0.32115932 -0.30532348 -406.92107 0 514800 -406.92107 -406.92107 -0.6038885 -0.70940056 -0.56986755 -0.53239738 -406.92107 0 514900 -406.92107 -406.92107 -0.028663047 -0.029460304 -0.040532681 -0.015996156 -406.92107 0 515000 -406.92107 -406.92107 -0.038801204 -0.050285249 -0.029452576 -0.036665786 -406.92107 0 515100 -406.92107 -406.92107 -0.05592508 -0.070723935 -0.030129663 -0.066921643 -406.92107 0 515200 -406.92107 -406.92107 -0.027388061 -0.042959321 -0.016541267 -0.022663597 -406.92107 0 515300 -406.92107 -406.92107 0.021058181 0.022271845 0.027291419 0.013611279 -406.92107 0 515400 -406.92107 -406.92107 -2.6668399e-06 -4.7729711e-05 3.3637187e-05 6.0920045e-06 -406.92107 0 515500 -406.92107 -406.92107 -2.5768002e-07 -4.8441314e-07 1.3841889e-07 -4.2704579e-07 -406.92107 0 515600 -406.92107 -406.92107 -1.7904424e-07 1.7646177e-07 -4.6966912e-07 -2.4392536e-07 -406.92107 0 515700 -406.92107 -406.92107 1.8754262e-08 -5.9237563e-08 5.4353471e-08 6.1146878e-08 -406.92107 0 515749 -406.92107 -406.92107 2.7077383e-09 4.515948e-09 4.0592133e-09 -4.5194634e-10 -406.92107 0 Loop time of 0.801544 on 1 procs for 1569 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.921026574 -406.921068646 -406.921068646 Force two-norm initial, final = 0.0382503 6.16481e-12 Force max component initial, final = 0.0253476 3.87178e-12 Final line search alpha, max atom move = 1 3.87178e-12 Iterations, force evaluations = 1569 3138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65769 | 0.65769 | 0.65769 | 0.0 | 82.05 Neigh | 0.0028236 | 0.0028236 | 0.0028236 | 0.0 | 0.35 Comm | 0.031206 | 0.031206 | 0.031206 | 0.0 | 3.89 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.04 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.18 Other | | 0.1081 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 515749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515749 -406.94025 -406.94025 -25.874979 88.681818 28.695299 -195.00205 -406.94025 0 515800 -406.94045 -406.94045 2.1632697 -3.6705088 -1.4135335 11.573851 -406.94045 0 515900 -406.94046 -406.94046 0.33962895 0.54210767 0.57774334 -0.10096416 -406.94046 0 516000 -406.94046 -406.94046 0.10083129 0.12214778 0.10946988 0.070876211 -406.94046 0 516100 -406.94046 -406.94046 -0.010315297 -0.015664224 -0.0081267588 -0.0071549077 -406.94046 0 516200 -406.94046 -406.94046 -0.0015165583 -0.0026389428 -0.0020492327 0.00013850067 -406.94046 0 516300 -406.94046 -406.94046 4.0346654e-07 -9.9481292e-06 1.008064e-05 1.0778887e-06 -406.94046 0 516400 -406.94046 -406.94046 9.9942923e-09 -5.1914631e-08 -1.9967856e-07 2.8157607e-07 -406.94046 0 516451 -406.94046 -406.94046 4.3175559e-09 8.7512594e-09 5.1280851e-09 -9.2667674e-10 -406.94046 0 Loop time of 0.378211 on 1 procs for 702 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.94025237 -406.940462759 -406.940462759 Force two-norm initial, final = 0.1938 1.07126e-11 Force max component initial, final = 0.167187 7.50235e-12 Final line search alpha, max atom move = 1 7.50235e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30171 | 0.30171 | 0.30171 | 0.0 | 79.77 Neigh | 0.010898 | 0.010898 | 0.010898 | 0.0 | 2.88 Comm | 0.015624 | 0.015624 | 0.015624 | 0.0 | 4.13 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.18 Other | | 0.04919 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516451 -406.97731 -406.97731 -34.871701 183.17391 55.332222 -343.12124 -406.97731 0 516500 -406.97785 -406.97785 17.048495 -16.425239 -7.8298405 75.400564 -406.97785 0 516600 -406.97788 -406.97788 1.6046342 0.41443406 1.6860445 2.7134239 -406.97788 0 516700 -406.97788 -406.97788 -0.64109659 -0.83063093 -0.30146116 -0.79119768 -406.97788 0 516800 -406.97788 -406.97788 -0.44624568 -0.78567568 -0.27778478 -0.27527657 -406.97788 0 516900 -406.97788 -406.97788 0.17244294 0.041018296 0.40265069 0.073659833 -406.97788 0 517000 -406.97788 -406.97788 0.047069732 0.12635446 0.057324442 -0.042469709 -406.97788 0 517100 -406.97788 -406.97788 0.020992656 0.02208511 0.029374876 0.011517983 -406.97788 0 517200 -406.97788 -406.97788 -0.00026117487 0.00092752458 -0.0010349226 -0.0006761266 -406.97788 0 517300 -406.97788 -406.97788 -1.366362e-05 -5.1697161e-06 -2.2948271e-05 -1.2872872e-05 -406.97788 0 517334 -406.97788 -406.97788 -1.3657329e-07 -5.3381743e-07 2.2694701e-08 1.0140285e-07 -406.97788 0 Loop time of 0.479308 on 1 procs for 883 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.977307289 -406.97787813 -406.97787813 Force two-norm initial, final = 0.34941 6.93666e-10 Force max component initial, final = 0.294166 4.5758e-10 Final line search alpha, max atom move = 1 4.5758e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38264 | 0.38264 | 0.38264 | 0.0 | 79.83 Neigh | 0.013696 | 0.013696 | 0.013696 | 0.0 | 2.86 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 4.04 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.18 Other | | 0.06256 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517334 -407.0328 -407.0328 -10.255496 317.06918 88.873732 -436.7094 -407.0328 0 517400 -407.03368 -407.03368 4.2058778 -15.305413 12.730725 15.192322 -407.03368 0 517500 -407.0337 -407.0337 0.66495165 0.74010423 1.0761369 0.17861382 -407.0337 0 517600 -407.0337 -407.0337 -0.093426536 -0.0064690523 -0.22004027 -0.053770285 -407.0337 0 517700 -407.0337 -407.0337 0.00014313896 -0.0015564802 0.0023786562 -0.00039275911 -407.0337 0 517800 -407.0337 -407.0337 -3.3353721e-06 -3.5930126e-06 -3.3939911e-06 -3.0191125e-06 -407.0337 0 517900 -407.0337 -407.0337 -5.8272619e-08 -1.2584423e-08 -1.1069262e-07 -5.1540816e-08 -407.0337 0 518000 -407.0337 -407.0337 -1.3378664e-08 -5.4597234e-09 -3.0284839e-08 -4.3914302e-09 -407.0337 0 518024 -407.0337 -407.0337 -8.1417381e-09 -9.599416e-09 -1.8661502e-09 -1.2959648e-08 -407.0337 0 Loop time of 0.363778 on 1 procs for 690 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.032800541 -407.033703601 -407.033703601 Force two-norm initial, final = 0.483024 1.58272e-11 Force max component initial, final = 0.374374 1.11113e-11 Final line search alpha, max atom move = 1 1.11113e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28539 | 0.28539 | 0.28539 | 0.0 | 78.45 Neigh | 0.01705 | 0.01705 | 0.01705 | 0.0 | 4.69 Comm | 0.014974 | 0.014974 | 0.014974 | 0.0 | 4.12 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.18 Other | | 0.04559 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518024 -407.10531 -407.10531 43.651482 475.51982 129.87839 -474.44377 -407.10531 0 518100 -407.10638 -407.10638 -29.676875 -14.422772 -38.938905 -35.668948 -407.10638 0 518200 -407.1064 -407.1064 -0.23372951 -0.39896393 0.44855861 -0.7507832 -407.1064 0 518300 -407.1064 -407.1064 0.22329775 0.1816026 0.20734482 0.28094585 -407.1064 0 518400 -407.1064 -407.1064 -9.3629881e-05 -0.0011070638 -0.00081249513 0.0016386693 -407.1064 0 518500 -407.1064 -407.1064 1.003856e-06 1.007307e-06 9.7285209e-07 1.031409e-06 -407.1064 0 518600 -407.1064 -407.1064 8.9097468e-09 8.9683163e-09 1.4924801e-08 2.8361234e-09 -407.1064 0 518606 -407.1064 -407.1064 -1.3119024e-09 3.7869348e-09 -3.7349563e-09 -3.9876858e-09 -407.1064 0 Loop time of 0.323845 on 1 procs for 582 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.1053103 -407.10640419 -407.10640419 Force two-norm initial, final = 0.599997 5.98524e-12 Force max component initial, final = 0.407616 3.41897e-12 Final line search alpha, max atom move = 1 3.41897e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25511 | 0.25511 | 0.25511 | 0.0 | 78.78 Neigh | 0.012379 | 0.012379 | 0.012379 | 0.0 | 3.82 Comm | 0.013508 | 0.013508 | 0.013508 | 0.0 | 4.17 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.04 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.18 Other | | 0.04213 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518606 -407.19226 -407.19226 121.66621 642.16129 195.27373 -472.4364 -407.19226 0 518700 -407.1934 -407.1934 0.45766483 -3.432169 4.2967441 0.50841941 -407.1934 0 518800 -407.1934 -407.1934 0.25490548 0.8423337 0.40101057 -0.47862784 -407.1934 0 518900 -407.1934 -407.1934 0.080881618 0.21233208 0.24056802 -0.21025524 -407.1934 0 519000 -407.1934 -407.1934 -0.00013006901 0.0013847086 -0.0041734232 0.0023985076 -407.1934 0 519100 -407.1934 -407.1934 6.4202827e-07 1.4878857e-05 5.2198542e-06 -1.8172626e-05 -407.1934 0 519200 -407.1934 -407.1934 -9.2954511e-08 -1.0448097e-07 -9.107446e-08 -8.3308101e-08 -407.1934 0 519226 -407.1934 -407.1934 4.835804e-09 7.3834186e-09 3.8050066e-09 3.3189868e-09 -407.1934 0 Loop time of 0.33834 on 1 procs for 620 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.192255833 -407.193401465 -407.193401465 Force two-norm initial, final = 0.714958 9.535e-12 Force max component initial, final = 0.550442 6.32688e-12 Final line search alpha, max atom move = 1 6.32688e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26424 | 0.26424 | 0.26424 | 0.0 | 78.10 Neigh | 0.016488 | 0.016488 | 0.016488 | 0.0 | 4.87 Comm | 0.01426 | 0.01426 | 0.01426 | 0.0 | 4.21 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.18 Other | | 0.04263 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519226 -407.29156 -407.29156 249.36148 858.90014 292.5299 -403.3456 -407.29156 0 519300 -407.2925 -407.2925 16.862032 24.57687 4.0538069 21.955421 -407.2925 0 519400 -407.29252 -407.29252 1.7011497 0.38072091 3.1896057 1.5331225 -407.29252 0 519500 -407.29252 -407.29252 4.2377861 3.8761566 3.4207457 5.416456 -407.29252 0 519600 -407.29252 -407.29252 -0.31098501 -0.23214811 -0.39071437 -0.31009256 -407.29252 0 519700 -407.29252 -407.29252 -0.00037963228 -3.2822307e-05 0.00025532442 -0.001361399 -407.29252 0 519800 -407.29252 -407.29252 3.8306444e-05 4.1902988e-05 4.8117291e-05 2.4899052e-05 -407.29252 0 519802 -407.29252 -407.29252 -1.5854813e-05 -2.12896e-05 -7.0894622e-06 -1.9185375e-05 -407.29252 0 Loop time of 0.319579 on 1 procs for 576 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.291558362 -407.292523319 -407.292523319 Force two-norm initial, final = 0.858343 2.75228e-08 Force max component initial, final = 0.736241 1.82435e-08 Final line search alpha, max atom move = 1 1.82435e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24989 | 0.24989 | 0.24989 | 0.0 | 78.19 Neigh | 0.013992 | 0.013992 | 0.013992 | 0.0 | 4.38 Comm | 0.013452 | 0.013452 | 0.013452 | 0.0 | 4.21 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.20 Other | | 0.04151 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519802 -407.40077 -407.40077 427.53362 1172.2755 384.4161 -274.09071 -407.40077 0 519900 -407.40147 -407.40147 -15.945021 21.43974 -35.147995 -34.126808 -407.40147 0 520000 -407.40147 -407.40147 1.0169791 0.74031669 0.1063678 2.2042528 -407.40147 0 520100 -407.40147 -407.40147 0.018618402 -0.16603428 0.073266913 0.14862258 -407.40147 0 520200 -407.40147 -407.40147 -0.023359 -0.018317823 -0.03326674 -0.018492438 -407.40147 0 520300 -407.40147 -407.40147 -1.4417167e-05 0.015430499 0.015994913 -0.031468664 -407.40147 0 520382 -407.40147 -407.40147 -0.006421574 -0.011300781 -0.0058194893 -0.0021444522 -407.40147 0 Loop time of 0.294856 on 1 procs for 580 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.400770031 -407.401474581 -407.401474581 Force two-norm initial, final = 1.08624 1.15446e-05 Force max component initial, final = 1.00499 9.68485e-06 Final line search alpha, max atom move = 1 9.68485e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23145 | 0.23145 | 0.23145 | 0.0 | 78.50 Neigh | 0.011779 | 0.011779 | 0.011779 | 0.0 | 3.99 Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 4.16 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.17 Other | | 0.03877 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 520382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520382 -407.51151 -407.51151 480.20818 1297.8328 373.23911 -230.44736 -407.51151 0 520400 -407.51211 -407.51211 -25.253881 -39.372316 -67.478758 31.089433 -407.51211 0 520500 -407.51215 -407.51215 -0.60891953 -0.83455001 -1.8265663 0.83435769 -407.51215 0 520600 -407.51215 -407.51215 0.2750455 -0.14603581 0.57446719 0.39670513 -407.51215 0 520700 -407.51215 -407.51215 0.15134044 0.25421623 -0.15757113 0.35737624 -407.51215 0 520800 -407.51215 -407.51215 -0.035425178 -0.061662783 -0.016449371 -0.028163378 -407.51215 0 520900 -407.51215 -407.51215 -0.058064895 -0.020964788 -0.098594461 -0.054635436 -407.51215 0 521000 -407.51215 -407.51215 -0.040959719 -0.028347889 -0.04837037 -0.046160897 -407.51215 0 521100 -407.51215 -407.51215 0.015675293 -0.021903366 0.050667328 0.018261916 -407.51215 0 521110 -407.51215 -407.51215 0.0036272899 0.0049516113 0.0015781257 0.0043521327 -407.51215 0 Loop time of 0.388807 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.511510823 -407.512152038 -407.512152038 Force two-norm initial, final = 1.1764 6.89549e-06 Force max component initial, final = 1.11293 4.24455e-06 Final line search alpha, max atom move = 1 4.24455e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30401 | 0.30401 | 0.30401 | 0.0 | 78.19 Neigh | 0.016162 | 0.016162 | 0.016162 | 0.0 | 4.16 Comm | 0.016543 | 0.016543 | 0.016543 | 0.0 | 4.25 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.04 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.19 Other | | 0.05118 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521110 -407.60668 -407.60668 398.89482 1157.3156 290.55171 -251.18283 -407.60668 0 521200 -407.60729 -407.60729 -0.22370925 -0.095846801 2.2861931 -2.861474 -407.60729 0 521300 -407.60729 -407.60729 -0.89175981 -1.4006623 -0.99200477 -0.28261236 -407.60729 0 521400 -407.60729 -407.60729 0.01159493 -0.11668817 0.022299078 0.12917388 -407.60729 0 521500 -407.60729 -407.60729 0.011372466 0.025502952 0.012671495 -0.0040570503 -407.60729 0 521569 -407.60729 -407.60729 -0.00022166454 4.1751139e-05 -0.00052947228 -0.00017727249 -407.60729 0 Loop time of 0.237893 on 1 procs for 459 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.606682291 -407.607294858 -407.607294858 Force two-norm initial, final = 1.04801 5.08449e-07 Force max component initial, final = 0.992746 4.54347e-07 Final line search alpha, max atom move = 1 4.54347e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18319 | 0.18319 | 0.18319 | 0.0 | 77.00 Neigh | 0.014389 | 0.014389 | 0.014389 | 0.0 | 6.05 Comm | 0.010175 | 0.010175 | 0.010175 | 0.0 | 4.28 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.17 Other | | 0.02965 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521569 -407.6728 -407.6728 300.20679 831.10517 303.04611 -233.53092 -407.6728 0 521600 -407.67321 -407.67321 -4.2973266 2.5665328 -9.4581022 -6.0004104 -407.67321 0 521700 -407.67323 -407.67323 2.5024154 1.819986 1.6162704 4.0709898 -407.67323 0 521800 -407.67323 -407.67323 -0.11935809 -0.079073663 -0.26799109 -0.011009517 -407.67323 0 521900 -407.67323 -407.67323 -0.10401761 -0.17524538 0.13947686 -0.27628433 -407.67323 0 522000 -407.67323 -407.67323 -0.0061393519 -0.014089061 -0.0024483928 -0.0018806015 -407.67323 0 522100 -407.67323 -407.67323 -0.00033446882 -0.0010669796 0.00046324693 -0.00039967381 -407.67323 0 522200 -407.67323 -407.67323 -4.2158353e-05 0.00017539062 -4.950418e-05 -0.0002523615 -407.67323 0 522300 -407.67323 -407.67323 -2.1336528e-06 -2.8718993e-06 -1.3455816e-06 -2.1834776e-06 -407.67323 0 522400 -407.67323 -407.67323 -9.3601877e-09 -2.1639069e-08 -5.0279584e-08 4.383809e-08 -407.67323 0 522401 -407.67323 -407.67323 5.6149375e-08 7.0740657e-08 3.1773309e-08 6.5934157e-08 -407.67323 0 Loop time of 0.432684 on 1 procs for 832 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.672804947 -407.673225958 -407.673225958 Force two-norm initial, final = 0.787253 8.75361e-11 Force max component initial, final = 0.713117 6.0683e-11 Final line search alpha, max atom move = 1 6.0683e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33171 | 0.33171 | 0.33171 | 0.0 | 76.66 Neigh | 0.032979 | 0.032979 | 0.032979 | 0.0 | 7.62 Comm | 0.016435 | 0.016435 | 0.016435 | 0.0 | 3.80 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.04 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.16 Other | | 0.05069 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522401 -407.71811 -407.71811 137.22837 263.77071 410.76948 -262.85507 -407.71811 0 522500 -407.71856 -407.71856 4.1246895 2.4731332 -6.8886114 16.789547 -407.71856 0 522600 -407.71857 -407.71857 -1.2487858 0.71784671 -3.4246342 -1.0395701 -407.71857 0 522700 -407.71857 -407.71857 -1.1620256 -1.3830525 -3.4095598 1.3065355 -407.71857 0 522800 -407.71857 -407.71857 0.036935885 0.076303166 0.044330046 -0.0098255558 -407.71857 0 522900 -407.71857 -407.71857 0.00025261937 0.00030248946 0.00022469592 0.00023067275 -407.71857 0 522985 -407.71857 -407.71857 -7.5991815e-07 -3.6132762e-07 -2.3639149e-06 4.4548808e-07 -407.71857 0 Loop time of 0.30324 on 1 procs for 584 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.718113632 -407.718569022 -407.718569022 Force two-norm initial, final = 0.480691 4.66259e-09 Force max component initial, final = 0.352527 2.02848e-09 Final line search alpha, max atom move = 1 2.02848e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23376 | 0.23376 | 0.23376 | 0.0 | 77.09 Neigh | 0.018803 | 0.018803 | 0.018803 | 0.0 | 6.20 Comm | 0.012861 | 0.012861 | 0.012861 | 0.0 | 4.24 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.19 Other | | 0.03715 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522985 -407.76038 -407.76038 -129.78224 -480.56184 489.89779 -398.68268 -407.76038 0 523000 -407.76124 -407.76124 53.632224 121.52885 -36.709658 76.077484 -407.76124 0 523100 -407.76141 -407.76141 -8.0093852 -6.8516285 -4.7002357 -12.476291 -407.76141 0 523200 -407.76142 -407.76142 0.36042465 2.3846559 -0.39941021 -0.9039717 -407.76142 0 523300 -407.76142 -407.76142 0.063091577 0.12414908 -0.06477644 0.12990209 -407.76142 0 523400 -407.76142 -407.76142 0.35799596 0.19801279 0.37260584 0.50336925 -407.76142 0 523500 -407.76142 -407.76142 0.0018621933 0.0018221373 -0.00096493918 0.0047293817 -407.76142 0 523600 -407.76142 -407.76142 5.84e-05 -5.5423357e-05 0.00012766018 0.00010296317 -407.76142 0 523700 -407.76142 -407.76142 6.6448568e-08 1.241114e-07 1.0602375e-07 -3.078945e-08 -407.76142 0 523766 -407.76142 -407.76142 9.3223292e-08 1.0326952e-07 5.2076422e-08 1.2432394e-07 -407.76142 0 Loop time of 0.374174 on 1 procs for 781 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.760383767 -407.7614207 -407.7614207 Force two-norm initial, final = 0.688618 1.47038e-10 Force max component initial, final = 0.420466 1.0671e-10 Final line search alpha, max atom move = 1 1.0671e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29486 | 0.29486 | 0.29486 | 0.0 | 78.80 Neigh | 0.016727 | 0.016727 | 0.016727 | 0.0 | 4.47 Comm | 0.01557 | 0.01557 | 0.01557 | 0.0 | 4.16 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.04 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.18 Other | | 0.0462 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523766 -407.79965 -407.79965 -314.99967 -1018.8209 505.04914 -431.22726 -407.79965 0 523800 -407.80087 -407.80087 60.795613 102.06151 38.656764 41.668563 -407.80087 0 523900 -407.80095 -407.80095 -9.5184916 -11.749491 -6.3692407 -10.436743 -407.80095 0 524000 -407.80095 -407.80095 1.3150468 1.6580078 1.0304679 1.2566646 -407.80095 0 524100 -407.80095 -407.80095 0.029087896 0.053626891 0.0095511371 0.02408566 -407.80095 0 524200 -407.80095 -407.80095 -0.00033770618 -0.00025242623 -0.00045449837 -0.00030619394 -407.80095 0 524300 -407.80095 -407.80095 -0.00044542903 -0.00050804118 -0.00033780317 -0.00049044273 -407.80095 0 524400 -407.80095 -407.80095 -6.3782673e-07 -1.2599506e-06 -5.4382203e-08 -5.9914735e-07 -407.80095 0 524453 -407.80095 -407.80095 1.9027111e-09 7.471467e-09 -2.0328925e-09 2.6955883e-10 -407.80095 0 Loop time of 0.353756 on 1 procs for 687 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.799646346 -407.80095011 -407.80095011 Force two-norm initial, final = 1.04904 1.20671e-10 Force max component initial, final = 0.874317 2.97308e-11 Final line search alpha, max atom move = 1 2.97308e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27619 | 0.27619 | 0.27619 | 0.0 | 78.07 Neigh | 0.016692 | 0.016692 | 0.016692 | 0.0 | 4.72 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 4.21 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.04 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.20 Other | | 0.04516 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524453 -407.82082 -407.82082 -270.79521 -1096.6009 518.16707 -233.95182 -407.82082 0 524500 -407.82167 -407.82167 41.915127 53.828883 50.991635 20.924863 -407.82167 0 524600 -407.8217 -407.8217 0.052572442 1.6105873 -1.401388 -0.051482021 -407.8217 0 524700 -407.8217 -407.8217 1.3530062 -0.38041982 -0.95916763 5.398606 -407.8217 0 524800 -407.8217 -407.8217 -0.027419953 -0.052634201 0.029039029 -0.058664687 -407.8217 0 524893 -407.8217 -407.8217 -0.00012089463 -5.7303412e-05 -0.00020068849 -0.000104692 -407.8217 0 Loop time of 0.192562 on 1 procs for 440 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.820820523 -407.821703402 -407.821703402 Force two-norm initial, final = 1.06242 4.0689e-07 Force max component initial, final = 0.94085 1.72057e-07 Final line search alpha, max atom move = 1 1.72057e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14748 | 0.14748 | 0.14748 | 0.0 | 76.59 Neigh | 0.01233 | 0.01233 | 0.01233 | 0.0 | 6.40 Comm | 0.0084507 | 0.0084507 | 0.0084507 | 0.0 | 4.39 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.04 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.18 Other | | 0.02388 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 46 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 : 524893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524893 -407.8144 -407.8144 -10.351451 -742.54481 585.77139 125.71906 -407.8144 0 524900 -407.81499 -407.81499 31.350935 -146.81653 216.33887 24.530464 -407.81499 0 525000 -407.8151 -407.8151 -3.4207323 -6.8142526 -8.3344526 4.8865084 -407.8151 0 525100 -407.8151 -407.8151 0.30556286 0.50935454 0.77408731 -0.36675327 -407.8151 0 525200 -407.8151 -407.8151 0.10665413 -0.3617097 -0.48361637 1.1652885 -407.8151 0 525248 -407.8151 -407.8151 0.025996696 0.031327417 0.0048299282 0.041832742 -407.8151 0 Loop time of 0.179767 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.814403868 -407.81510393 -407.81510393 Force two-norm initial, final = 0.822061 7.71084e-05 Force max component initial, final = 0.636975 3.58834e-05 Final line search alpha, max atom move = 1 3.58834e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13693 | 0.13693 | 0.13693 | 0.0 | 76.17 Neigh | 0.010424 | 0.010424 | 0.010424 | 0.0 | 5.80 Comm | 0.0080366 | 0.0080366 | 0.0080366 | 0.0 | 4.47 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.04 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.22 Other | | 0.02391 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 37 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525248 -407.78133 -407.78133 296.23012 -274.39642 675.11815 487.96864 -407.78133 0 525300 -407.78305 -407.78305 -28.496048 6.038333 -52.08768 -39.438796 -407.78305 0 525400 -407.7831 -407.7831 -2.801632 -6.8206323 1.2082085 -2.7924722 -407.7831 0 525500 -407.78311 -407.78311 3.4842042 5.8089105 3.4128251 1.230877 -407.78311 0 525600 -407.78311 -407.78311 -0.53687684 2.8855574 -4.0661048 -0.43008305 -407.78311 0 525700 -407.78311 -407.78311 -0.044985336 0.072098805 0.079408588 -0.2864634 -407.78311 0 525800 -407.78311 -407.78311 0.1867332 0.26330609 0.1624295 0.13446401 -407.78311 0 525900 -407.78311 -407.78311 0.028984152 0.031418636 0.019628709 0.035905112 -407.78311 0 525924 -407.78311 -407.78311 -0.060086808 -0.043093092 -0.0053132583 -0.13185407 -407.78311 0 Loop time of 0.295386 on 1 procs for 676 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.781330475 -407.78311111 -407.78311111 Force two-norm initial, final = 0.76833 0.000124141 Force max component initial, final = 0.579152 0.000113121 Final line search alpha, max atom move = 1 0.000113121 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22548 | 0.22548 | 0.22548 | 0.0 | 76.33 Neigh | 0.018582 | 0.018582 | 0.018582 | 0.0 | 6.29 Comm | 0.013182 | 0.013182 | 0.013182 | 0.0 | 4.46 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.04 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.20 Other | | 0.03743 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525924 -407.72962 -407.72962 458.19725 -9.3769311 687.55013 696.41855 -407.72962 0 526000 -407.73236 -407.73236 -4.7485185 -5.9847643 -4.7005949 -3.5601964 -407.73236 0 526100 -407.73241 -407.73241 -2.1034854 1.3828082 -4.0270762 -3.6661882 -407.73241 0 526200 -407.73241 -407.73241 0.50185885 0.33996226 0.79609365 0.36952065 -407.73241 0 526300 -407.73241 -407.73241 -0.019440315 -0.043820835 0.0013494354 -0.015849545 -407.73241 0 526400 -407.73241 -407.73241 -0.00075194891 -0.00075300679 -0.00069048661 -0.00081235331 -407.73241 0 526434 -407.73241 -407.73241 -0.0015167986 -0.0014172085 -0.0016185281 -0.0015146593 -407.73241 0 Loop time of 0.231194 on 1 procs for 510 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.729622466 -407.732409589 -407.732409589 Force two-norm initial, final = 0.863092 2.27448e-06 Force max component initial, final = 0.597579 1.38878e-06 Final line search alpha, max atom move = 1 1.38878e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17318 | 0.17318 | 0.17318 | 0.0 | 74.91 Neigh | 0.019354 | 0.019354 | 0.019354 | 0.0 | 8.37 Comm | 0.010222 | 0.010222 | 0.010222 | 0.0 | 4.42 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.18 Other | | 0.02795 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526434 -407.66831 -407.66831 290.69646 -155.65559 435.80444 591.94054 -407.66831 0 526500 -407.67036 -407.67036 -6.6365876 -19.981371 14.8996 -14.827992 -407.67036 0 526600 -407.67044 -407.67044 -0.13473719 0.72409057 -1.4262255 0.29792338 -407.67044 0 526700 -407.67045 -407.67045 0.64696505 -0.15974863 2.2995181 -0.19887433 -407.67045 0 526800 -407.67045 -407.67045 -0.1918568 0.44046044 0.060731105 -1.0767619 -407.67045 0 526819 -407.67045 -407.67045 0.0017017505 0.0035708831 0.0094618888 -0.0079275204 -407.67045 0 Loop time of 0.183291 on 1 procs for 385 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.668311875 -407.670448008 -407.670448008 Force two-norm initial, final = 0.66755 1.77451e-05 Force max component initial, final = 0.508128 8.12216e-06 Final line search alpha, max atom move = 1 8.12216e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13194 | 0.13194 | 0.13194 | 0.0 | 71.99 Neigh | 0.021394 | 0.021394 | 0.021394 | 0.0 | 11.67 Comm | 0.0083454 | 0.0083454 | 0.0083454 | 0.0 | 4.55 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.04 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.16 Other | | 0.02123 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526819 -407.60442 -407.60442 -129.90713 -572.40857 -37.240042 219.92721 -407.60442 0 526900 -407.605 -407.605 10.192331 -4.462687 12.109214 22.930467 -407.605 0 527000 -407.60502 -407.60502 -0.12362139 -3.1182637 8.0408337 -5.2934342 -407.60502 0 527100 -407.60502 -407.60502 0.052968747 0.31269144 -0.028416816 -0.12536838 -407.60502 0 527200 -407.60502 -407.60502 0.034807238 -0.049406166 0.13719168 0.016636196 -407.60502 0 527300 -407.60502 -407.60502 -0.003717398 -0.0076873924 0.0019949304 -0.0054597321 -407.60502 0 527352 -407.60502 -407.60502 -0.0028806688 -0.0014889769 -0.018212446 0.011059416 -407.60502 0 Loop time of 0.243099 on 1 procs for 533 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.60441981 -407.605020678 -407.605020678 Force two-norm initial, final = 0.534334 2.10355e-05 Force max component initial, final = 0.491494 1.56356e-05 Final line search alpha, max atom move = 1 1.56356e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18431 | 0.18431 | 0.18431 | 0.0 | 75.82 Neigh | 0.017078 | 0.017078 | 0.017078 | 0.0 | 7.03 Comm | 0.010854 | 0.010854 | 0.010854 | 0.0 | 4.46 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.18 Other | | 0.03033 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527352 -407.54378 -407.54378 -421.79168 -807.67527 -396.1862 -61.513567 -407.54378 0 527400 -407.54398 -407.54398 -1.070914 0.33959948 -4.251931 0.69958951 -407.54398 0 527500 -407.54398 -407.54398 0.45937744 1.4303369 -2.9854373 2.9332327 -407.54398 0 527600 -407.54398 -407.54398 -1.6255564 -1.3567815 -1.3296348 -2.190253 -407.54398 0 527697 -407.54398 -407.54398 -0.023180158 -0.023032014 -0.022149994 -0.024358465 -407.54398 0 Loop time of 0.14863 on 1 procs for 345 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.543780196 -407.543983811 -407.543983811 Force two-norm initial, final = 0.774846 3.45219e-05 Force max component initial, final = 0.693461 2.09052e-05 Final line search alpha, max atom move = 1 2.09052e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11473 | 0.11473 | 0.11473 | 0.0 | 77.19 Neigh | 0.0086143 | 0.0086143 | 0.0086143 | 0.0 | 5.80 Comm | 0.006449 | 0.006449 | 0.006449 | 0.0 | 4.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.18 Other | | 0.01853 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 527697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527697 -407.49186 -407.49186 -468.47318 -773.13334 -494.44988 -137.83633 -407.49186 0 527700 -407.49198 -407.49198 27.465021 29.986381 35.380028 17.028653 -407.49198 0 527800 -407.49209 -407.49209 -0.066334569 -0.10092313 0.57890301 -0.67698359 -407.49209 0 527900 -407.49209 -407.49209 -0.21703356 -0.27452603 -0.1804449 -0.19612974 -407.49209 0 528000 -407.49209 -407.49209 0.4833498 0.56150016 0.21957558 0.66897367 -407.49209 0 528100 -407.49209 -407.49209 -0.00071589698 -0.00090397175 2.6507084e-05 -0.0012702263 -407.49209 0 528158 -407.49209 -407.49209 -3.6440509e-05 -0.00051041344 -0.00018348403 0.00058457594 -407.49209 0 Loop time of 0.195139 on 1 procs for 461 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.491860851 -407.492090761 -407.492090761 Force two-norm initial, final = 0.797501 8.00464e-07 Force max component initial, final = 0.663607 5.01544e-07 Final line search alpha, max atom move = 1 5.01544e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15664 | 0.15664 | 0.15664 | 0.0 | 80.27 Neigh | 0.004107 | 0.004107 | 0.004107 | 0.0 | 2.10 Comm | 0.0083766 | 0.0083766 | 0.0083766 | 0.0 | 4.29 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.04 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.18 Other | | 0.02559 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 528158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528158 -407.45186 -407.45186 -359.0103 -589.14615 -407.78285 -80.101906 -407.45186 0 528200 -407.452 -407.452 1.0826014 0.2593555 0.55163051 2.4368181 -407.452 0 528300 -407.452 -407.452 0.13474402 0.73211739 -0.22153133 -0.106354 -407.452 0 528400 -407.452 -407.452 0.097551663 0.016567566 0.22841679 0.047670636 -407.452 0 528500 -407.452 -407.452 0.2986991 0.56701779 -0.116689 0.44576852 -407.452 0 528600 -407.452 -407.452 -0.00060343456 -0.0020016205 -0.0019486627 0.0021399796 -407.452 0 528675 -407.452 -407.452 8.4460528e-07 3.1571427e-06 2.5447294e-06 -3.1680563e-06 -407.452 0 Loop time of 0.218103 on 1 procs for 517 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.451864894 -407.451998127 -407.451998127 Force two-norm initial, final = 0.619311 2.62387e-08 Force max component initial, final = 0.505514 8.20847e-09 Final line search alpha, max atom move = 1 8.20847e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17299 | 0.17299 | 0.17299 | 0.0 | 79.32 Neigh | 0.0071487 | 0.0071487 | 0.0071487 | 0.0 | 3.28 Comm | 0.0092995 | 0.0092995 | 0.0092995 | 0.0 | 4.26 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.04 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.19 Other | | 0.02815 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 528675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528675 -407.42714 -407.42714 -198.81989 -341.41335 -253.6103 -1.4360173 -407.42714 0 528700 -407.42718 -407.42718 -2.7768949 0.94728003 -1.1641757 -8.113789 -407.42718 0 528800 -407.42719 -407.42719 -0.17341765 -0.05142948 -1.8858122 1.4169887 -407.42719 0 528900 -407.42719 -407.42719 -0.70594101 -0.57044552 -0.88558131 -0.66179621 -407.42719 0 529000 -407.42719 -407.42719 -0.052440529 0.080056709 -0.4280427 0.1906644 -407.42719 0 529100 -407.42719 -407.42719 -0.24578205 -0.20661149 -0.31680986 -0.21392482 -407.42719 0 529200 -407.42719 -407.42719 -0.016411908 0.00753257 0.025237376 -0.082005668 -407.42719 0 529300 -407.42719 -407.42719 0.039713314 0.024241247 0.065257871 0.029640824 -407.42719 0 529400 -407.42719 -407.42719 0.0023411419 0.0026423543 0.0019861076 0.0023949638 -407.42719 0 529500 -407.42719 -407.42719 -1.1670461e-05 -1.4733258e-05 -1.2728359e-05 -7.5497669e-06 -407.42719 0 529527 -407.42719 -407.42719 -8.7445213e-09 -2.0170897e-08 -1.2789946e-06 1.2729319e-06 -407.42719 0 Loop time of 0.335107 on 1 procs for 852 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.427135509 -407.427186765 -407.427186765 Force two-norm initial, final = 0.365242 4.38231e-09 Force max component initial, final = 0.292872 1.09708e-09 Final line search alpha, max atom move = 1 1.09708e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27284 | 0.27284 | 0.27284 | 0.0 | 81.42 Neigh | 0.0024698 | 0.0024698 | 0.0024698 | 0.0 | 0.74 Comm | 0.014401 | 0.014401 | 0.014401 | 0.0 | 4.30 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.04 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.19 Other | | 0.04463 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9390 Ave neighs/atom = 80.9483 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 : 529527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529527 -407.42062 -407.42062 -27.453361 -82.790137 -62.433631 62.863686 -407.42062 0 529600 -407.42063 -407.42063 -1.2093177 -3.8418494 4.2571676 -4.0432712 -407.42063 0 529700 -407.42063 -407.42063 -0.85400443 -0.71812217 -1.0688286 -0.77506256 -407.42063 0 529800 -407.42063 -407.42063 0.032362904 0.043915701 0.028276977 0.024896035 -407.42063 0 529900 -407.42063 -407.42063 0.0012328281 -0.0045216229 0.0063723415 0.0018477657 -407.42063 0 529957 -407.42063 -407.42063 -3.6732827e-05 -3.9257554e-05 -3.2404438e-05 -3.8536489e-05 -407.42063 0 Loop time of 0.180728 on 1 procs for 430 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.420623876 -407.42063379 -407.42063379 Force two-norm initial, final = 0.104214 5.7226e-08 Force max component initial, final = 0.0710091 3.36717e-08 Final line search alpha, max atom move = 1 3.36717e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14541 | 0.14541 | 0.14541 | 0.0 | 80.46 Neigh | 0.0028379 | 0.0028379 | 0.0028379 | 0.0 | 1.57 Comm | 0.007858 | 0.007858 | 0.007858 | 0.0 | 4.35 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.20 Other | | 0.02419 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 529957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529957 -407.43323 -407.43323 138.77016 174.88321 134.00246 107.42481 -407.43323 0 530000 -407.43326 -407.43326 4.5121541 4.8931562 4.9483754 3.6949308 -407.43326 0 530100 -407.43326 -407.43326 0.47169679 0.045224368 0.32373917 1.0461268 -407.43326 0 530200 -407.43326 -407.43326 0.20846022 0.80858943 -0.52953304 0.34632427 -407.43326 0 530300 -407.43326 -407.43326 0.2746851 0.23142036 0.5308132 0.061821737 -407.43326 0 530400 -407.43326 -407.43326 0.041865544 0.037473202 -0.0057279929 0.093851424 -407.43326 0 530500 -407.43326 -407.43326 0.011989492 0.011318532 0.01270742 0.011942523 -407.43326 0 530600 -407.43326 -407.43326 0.028972991 0.034106504 0.037911414 0.014901054 -407.43326 0 530700 -407.43326 -407.43326 -0.00032930493 0.0011998471 -0.00069930323 -0.0014884587 -407.43326 0 530791 -407.43326 -407.43326 4.0636411e-07 -2.6396992e-06 1.3930393e-05 -1.0071602e-05 -407.43326 0 Loop time of 0.331527 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.433231754 -407.433262472 -407.433262472 Force two-norm initial, final = 0.21073 1.50911e-08 Force max component initial, final = 0.149995 1.19487e-08 Final line search alpha, max atom move = 1 1.19487e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27079 | 0.27079 | 0.27079 | 0.0 | 81.68 Neigh | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.63 Comm | 0.014048 | 0.014048 | 0.014048 | 0.0 | 4.24 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.04 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.19 Other | | 0.04386 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 530791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530791 -407.46323 -407.46323 305.02552 435.62586 314.54253 164.90816 -407.46323 0 530800 -407.46332 -407.46332 -9.1188698 -14.704822 -4.0364404 -8.6153465 -407.46332 0 530900 -407.46334 -407.46334 -0.28773001 -0.18535299 -0.25527901 -0.42255802 -407.46334 0 531000 -407.46334 -407.46334 -0.45432732 -0.47408495 -0.73060529 -0.15829171 -407.46334 0 531100 -407.46334 -407.46334 -0.019946892 -0.038810933 -0.037944935 0.016915193 -407.46334 0 531200 -407.46334 -407.46334 0.014866455 0.00724658 0.0025305232 0.034822263 -407.46334 0 531235 -407.46334 -407.46334 -0.0024066854 -0.012724792 -0.0020939663 0.0075987024 -407.46334 0 Loop time of 0.192192 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.463233667 -407.463343884 -407.463343884 Force two-norm initial, final = 0.482944 1.30865e-05 Force max component initial, final = 0.373666 1.09155e-05 Final line search alpha, max atom move = 1 1.09155e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15147 | 0.15147 | 0.15147 | 0.0 | 78.81 Neigh | 0.006918 | 0.006918 | 0.006918 | 0.0 | 3.60 Comm | 0.0082858 | 0.0082858 | 0.0082858 | 0.0 | 4.31 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.04 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.20 Other | | 0.02506 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 531235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531235 -407.50734 -407.50734 445.45007 663.94137 452.23902 220.16984 -407.50734 0 531300 -407.50757 -407.50757 23.343316 32.113106 15.455915 22.460927 -407.50757 0 531400 -407.50758 -407.50758 -0.16580084 -0.23792429 -0.0080003199 -0.25147792 -407.50758 0 531500 -407.50758 -407.50758 0.055551436 0.27523393 -0.033755195 -0.074824421 -407.50758 0 531600 -407.50758 -407.50758 0.050123327 0.11499707 0.09602358 -0.060650674 -407.50758 0 531629 -407.50758 -407.50758 -0.0045937052 -0.011848219 -0.02133366 0.019400763 -407.50758 0 Loop time of 0.161438 on 1 procs for 394 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 = -407.507344563 -407.507575088 -407.507575088 Force two-norm initial, final = 0.715882 2.78852e-05 Force max component initial, final = 0.56963 1.83071e-05 Final line search alpha, max atom move = 1 1.83071e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12729 | 0.12729 | 0.12729 | 0.0 | 78.85 Neigh | 0.0064912 | 0.0064912 | 0.0064912 | 0.0 | 4.02 Comm | 0.0070524 | 0.0070524 | 0.0070524 | 0.0 | 4.37 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.04 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.20 Other | | 0.02021 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531629 -407.56243 -407.56243 511.12611 815.49293 493.34576 224.53966 -407.56243 0 531700 -407.56271 -407.56271 -2.0789319 -1.3716325 -2.9378254 -1.9273377 -407.56271 0 531800 -407.56272 -407.56272 0.11853263 0.10897796 0.14171788 0.10490204 -407.56272 0 531900 -407.56272 -407.56272 -0.0087798146 0.015036865 0.014292417 -0.055668727 -407.56272 0 532000 -407.56272 -407.56272 0.0028410442 -0.0036425094 -0.0038760336 0.016041676 -407.56272 0 532100 -407.56272 -407.56272 1.1779961e-05 0.00021840734 1.123195e-05 -0.00019429941 -407.56272 0 532200 -407.56272 -407.56272 -2.1689604e-06 -1.8068966e-06 -2.3329936e-06 -2.366991e-06 -407.56272 0 532300 -407.56272 -407.56272 -2.8939665e-09 -3.1325809e-09 -2.1017195e-09 -3.4475991e-09 -407.56272 0 532305 -407.56272 -407.56272 2.9585584e-09 4.4909503e-09 4.3753656e-09 9.3592955e-12 -407.56272 0 Loop time of 0.281144 on 1 procs for 676 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.562425368 -407.562716296 -407.562716296 Force two-norm initial, final = 0.841574 5.69095e-12 Force max component initial, final = 0.699873 3.85429e-12 Final line search alpha, max atom move = 1 3.85429e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22708 | 0.22708 | 0.22708 | 0.0 | 80.77 Neigh | 0.0039868 | 0.0039868 | 0.0039868 | 0.0 | 1.42 Comm | 0.011971 | 0.011971 | 0.011971 | 0.0 | 4.26 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.05 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.20 Other | | 0.03742 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 532305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532305 -407.62515 -407.62515 359.97643 731.06947 297.04409 51.81574 -407.62515 0 532400 -407.62539 -407.62539 -0.59946687 0.30708703 -2.7502491 0.64476144 -407.62539 0 532500 -407.6254 -407.6254 0.13785067 -0.049434601 0.1813323 0.2816543 -407.6254 0 532600 -407.6254 -407.6254 0.10932662 0.1232332 0.11140199 0.09334465 -407.6254 0 532700 -407.6254 -407.6254 -0.0046840243 -0.0068321784 -0.009235562 0.0020156675 -407.6254 0 532798 -407.6254 -407.6254 1.1848912e-07 4.8821956e-06 3.5711268e-05 -4.0237996e-05 -407.6254 0 Loop time of 0.213116 on 1 procs for 493 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.625145429 -407.625395354 -407.625395354 Force two-norm initial, final = 0.680444 4.65377e-08 Force max component initial, final = 0.627645 3.45578e-08 Final line search alpha, max atom move = 1 3.45578e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16903 | 0.16903 | 0.16903 | 0.0 | 79.31 Neigh | 0.0070341 | 0.0070341 | 0.0070341 | 0.0 | 3.30 Comm | 0.0092664 | 0.0092664 | 0.0092664 | 0.0 | 4.35 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.04 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.18 Other | | 0.02731 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 532798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532798 -407.68824 -407.68824 -24.987948 360.58878 -130.59866 -304.95396 -407.68824 0 532800 -407.68833 -407.68833 -123.71353 -150.40698 -106.72364 -114.00996 -407.68833 0 532900 -407.68906 -407.68906 -0.34173387 8.6230626 1.9390986 -11.587363 -407.68906 0 533000 -407.68906 -407.68906 1.6222249 9.853274 -1.542743 -3.4438563 -407.68906 0 533100 -407.68906 -407.68906 -1.6740995 -1.157458 -2.1817411 -1.6830994 -407.68906 0 533200 -407.68906 -407.68906 -0.00024910071 -0.013594231 0.016763485 -0.0039165562 -407.68906 0 533300 -407.68906 -407.68906 -0.00026590484 -0.00019900054 -0.00039067235 -0.00020804162 -407.68906 0 533400 -407.68906 -407.68906 -1.2773123e-07 -3.4430009e-07 1.1992999e-07 -1.5882358e-07 -407.68906 0 533500 -407.68906 -407.68906 4.3659561e-09 2.2047359e-09 1.0567165e-08 3.259675e-10 -407.68906 0 533536 -407.68906 -407.68906 -1.1381332e-08 -3.3137424e-09 -3.1087312e-09 -2.7721524e-08 -407.68906 0 Loop time of 0.356788 on 1 procs for 738 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.688241385 -407.689062887 -407.689062887 Force two-norm initial, final = 0.435413 2.59901e-11 Force max component initial, final = 0.309654 2.38082e-11 Final line search alpha, max atom move = 1 2.38082e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27794 | 0.27794 | 0.27794 | 0.0 | 77.90 Neigh | 0.014854 | 0.014854 | 0.014854 | 0.0 | 4.16 Comm | 0.015559 | 0.015559 | 0.015559 | 0.0 | 4.36 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.04 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.19 Other | | 0.04759 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533536 -407.74291 -407.74291 -393.82947 -10.503339 -552.57276 -618.41232 -407.74291 0 533600 -407.74496 -407.74496 -9.3580103 -8.8879869 11.137931 -30.323975 -407.74496 0 533700 -407.74499 -407.74499 -1.0165586 -1.9068686 0.86619802 -2.0090054 -407.74499 0 533800 -407.74499 -407.74499 0.97437389 0.9512718 0.86377219 1.1080777 -407.74499 0 533900 -407.74499 -407.74499 -0.0087500949 0.017715418 0.0083229625 -0.052288665 -407.74499 0 533989 -407.74499 -407.74499 0.00010012461 -6.3369829e-05 0.0001407794 0.00022296426 -407.74499 0 Loop time of 0.222909 on 1 procs for 453 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.742905507 -407.744986474 -407.744986474 Force two-norm initial, final = 0.734208 4.90062e-07 Force max component initial, final = 0.531043 1.91436e-07 Final line search alpha, max atom move = 1 1.91436e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16462 | 0.16462 | 0.16462 | 0.0 | 73.85 Neigh | 0.020023 | 0.020023 | 0.020023 | 0.0 | 8.98 Comm | 0.010079 | 0.010079 | 0.010079 | 0.0 | 4.52 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.17 Other | | 0.02772 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533989 -407.78452 -407.78452 -443.50438 25.896089 -718.85981 -637.5494 -407.78452 0 534000 -407.78626 -407.78626 22.918456 66.253521 -24.540899 27.042746 -407.78626 0 534100 -407.78669 -407.78669 3.4754148 6.4293355 -0.72930457 4.7262134 -407.78669 0 534200 -407.78671 -407.78671 -0.44498607 -5.5068127 3.2868522 0.88500229 -407.78671 0 534300 -407.78671 -407.78671 0.029929242 0.083392195 0.10458245 -0.098186921 -407.78671 0 534400 -407.78671 -407.78671 -0.051554194 -0.0079328527 -0.16235787 0.015628137 -407.78671 0 534500 -407.78671 -407.78671 0.0018316208 0.001549048 0.0024158756 0.0015299387 -407.78671 0 534579 -407.78671 -407.78671 0.00022480278 0.00071232457 0.00086340668 -0.00090132291 -407.78671 0 Loop time of 0.261262 on 1 procs for 590 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.784517097 -407.786708949 -407.786708949 Force two-norm initial, final = 0.844436 1.30666e-06 Force max component initial, final = 0.617119 7.73605e-07 Final line search alpha, max atom move = 1 7.73605e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1989 | 0.1989 | 0.1989 | 0.0 | 76.13 Neigh | 0.016555 | 0.016555 | 0.016555 | 0.0 | 6.34 Comm | 0.011918 | 0.011918 | 0.011918 | 0.0 | 4.56 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.06 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.19 Other | | 0.03325 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534579 -407.80744 -407.80744 -210.44084 430.30852 -660.85978 -400.77125 -407.80744 0 534600 -407.80845 -407.80845 13.953571 0.11334812 -6.1271637 47.87453 -407.80845 0 534700 -407.80853 -407.80853 -10.502071 5.9751986 -0.082754629 -37.398657 -407.80853 0 534800 -407.80854 -407.80854 -0.65221697 -0.70995068 -0.56295144 -0.68374878 -407.80854 0 534900 -407.80854 -407.80854 -0.35166051 -0.55219593 -0.047860853 -0.45492475 -407.80854 0 535000 -407.80854 -407.80854 -7.6023842e-05 0.00027811868 0.00019656493 -0.00070275514 -407.80854 0 535069 -407.80854 -407.80854 2.3257213e-05 1.4223273e-05 2.994902e-05 2.5599347e-05 -407.80854 0 Loop time of 0.220959 on 1 procs for 490 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.807437225 -407.808536873 -407.808536873 Force two-norm initial, final = 0.768005 4.50856e-08 Force max component initial, final = 0.567139 2.57106e-08 Final line search alpha, max atom move = 1 2.57106e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16527 | 0.16527 | 0.16527 | 0.0 | 74.80 Neigh | 0.017565 | 0.017565 | 0.017565 | 0.0 | 7.95 Comm | 0.0099702 | 0.0099702 | 0.0099702 | 0.0 | 4.51 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.19 Other | | 0.02764 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535069 -407.80506 -407.80506 78.906374 906.32573 -576.68379 -92.922826 -407.80506 0 535100 -407.80564 -407.80564 -9.8628683 -10.208978 -9.5826008 -9.7970261 -407.80564 0 535200 -407.80565 -407.80565 -2.6807585 -4.0092143 -7.0332543 3.0001932 -407.80565 0 535300 -407.80565 -407.80565 0.47333883 0.54106405 0.23996257 0.63898987 -407.80565 0 535400 -407.80565 -407.80565 0.57876601 0.99260719 -0.025655773 0.7693466 -407.80565 0 535500 -407.80565 -407.80565 0.019482809 0.021195435 0.031417416 0.0058355768 -407.80565 0 535600 -407.80565 -407.80565 -0.0028542641 -0.00053568856 -0.0032649455 -0.0047621583 -407.80565 0 535700 -407.80565 -407.80565 -9.0258282e-05 -0.00024155438 -5.1048431e-05 2.1827963e-05 -407.80565 0 535796 -407.80565 -407.80565 1.4634039e-05 1.3130228e-05 6.0184985e-06 2.4753391e-05 -407.80565 0 Loop time of 0.332027 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.805062721 -407.805652901 -407.805652901 Force two-norm initial, final = 0.926816 2.49675e-08 Force max component initial, final = 0.777665 2.12418e-08 Final line search alpha, max atom move = 1 2.12418e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26376 | 0.26376 | 0.26376 | 0.0 | 79.44 Neigh | 0.012772 | 0.012772 | 0.012772 | 0.0 | 3.85 Comm | 0.01377 | 0.01377 | 0.01377 | 0.0 | 4.15 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.17 Other | | 0.04103 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535796 -407.77827 -407.77827 251.07666 1100.4175 -521.34137 174.15387 -407.77827 0 535800 -407.7788 -407.7788 -99.098418 72.517984 38.851482 -408.66472 -407.7788 0 535900 -407.77911 -407.77911 -5.1654039 -6.6525827 5.9592776 -14.802907 -407.77911 0 536000 -407.77911 -407.77911 3.1168078 3.8741858 6.5725241 -1.0962865 -407.77911 0 536100 -407.77911 -407.77911 -2.0138331 -0.092226565 -3.9949913 -1.9542815 -407.77911 0 536200 -407.77911 -407.77911 -0.0062676283 -0.0015282455 -0.0018718768 -0.015402763 -407.77911 0 536300 -407.77911 -407.77911 0.0002482271 0.0011985864 0.00053302997 -0.00098693503 -407.77911 0 536400 -407.77911 -407.77911 9.39896e-07 -6.8050892e-06 5.6150948e-06 4.0096823e-06 -407.77911 0 536448 -407.77911 -407.77911 2.4402226e-05 3.4896747e-05 6.2003212e-05 -2.369328e-05 -407.77911 0 Loop time of 0.291833 on 1 procs for 652 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.778267796 -407.77911136 -407.77911136 Force two-norm initial, final = 1.05819 6.51541e-08 Force max component initial, final = 0.944235 5.32425e-08 Final line search alpha, max atom move = 1 5.32425e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23273 | 0.23273 | 0.23273 | 0.0 | 79.75 Neigh | 0.01079 | 0.01079 | 0.01079 | 0.0 | 3.70 Comm | 0.011958 | 0.011958 | 0.011958 | 0.0 | 4.10 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.05 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.18 Other | | 0.0357 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536448 -407.73873 -407.73873 209.71213 859.09634 -508.41556 278.4556 -407.73873 0 536500 -407.73971 -407.73971 -2.6836964 -2.6325369 -3.8840364 -1.5345159 -407.73971 0 536600 -407.73972 -407.73972 0.13044286 0.44559592 -2.0238085 1.9695411 -407.73972 0 536700 -407.73972 -407.73972 0.30697555 0.39966261 0.24932863 0.27193541 -407.73972 0 536800 -407.73972 -407.73972 -0.056195162 0.035896109 -0.11532874 -0.089152859 -407.73972 0 536900 -407.73972 -407.73972 0.00030335403 0.0086908618 0.0046366068 -0.012417406 -407.73972 0 537000 -407.73972 -407.73972 -0.00017951067 0.00039667851 -0.0013318459 0.0003966354 -407.73972 0 537057 -407.73972 -407.73972 1.7204374e-05 -0.0012811987 0.00068917619 0.00064363559 -407.73972 0 Loop time of 0.3035 on 1 procs for 609 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.738725361 -407.73972056 -407.73972056 Force two-norm initial, final = 0.894973 1.53343e-06 Force max component initial, final = 0.737291 1.09904e-06 Final line search alpha, max atom move = 1 1.09904e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23875 | 0.23875 | 0.23875 | 0.0 | 78.67 Neigh | 0.012842 | 0.012842 | 0.012842 | 0.0 | 4.23 Comm | 0.012713 | 0.012713 | 0.012713 | 0.0 | 4.19 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.18 Other | | 0.03854 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537057 -407.699 -407.699 -19.890338 226.51541 -475.39507 189.20864 -407.699 0 537100 -407.69947 -407.69947 -5.2002398 0.20532566 -3.0842049 -12.72184 -407.69947 0 537200 -407.69949 -407.69949 2.9498991 7.335165 -2.0259158 3.5404481 -407.69949 0 537300 -407.69949 -407.69949 0.67360043 0.68149072 0.64779094 0.69151961 -407.69949 0 537400 -407.69949 -407.69949 0.13961115 -0.032034327 0.31922982 0.13163795 -407.69949 0 537500 -407.69949 -407.69949 0.0012471401 -0.0027671297 0.010427127 -0.0039185774 -407.69949 0 537600 -407.69949 -407.69949 -0.00044608022 -0.00083868017 -0.00027314615 -0.00022641433 -407.69949 0 537700 -407.69949 -407.69949 5.9012672e-06 1.0894116e-06 5.7573084e-06 1.0857082e-05 -407.69949 0 537800 -407.69949 -407.69949 1.0912477e-09 -6.5056807e-09 5.5320032e-09 4.2474206e-09 -407.69949 0 537843 -407.69949 -407.69949 -2.2990868e-08 -3.3088126e-08 -9.1676761e-09 -2.6716801e-08 -407.69949 0 Loop time of 0.369118 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.698997826 -407.699488526 -407.699488526 Force two-norm initial, final = 0.486752 3.8347e-11 Force max component initial, final = 0.408063 2.83949e-11 Final line search alpha, max atom move = 1 2.83949e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29682 | 0.29682 | 0.29682 | 0.0 | 80.41 Neigh | 0.0085006 | 0.0085006 | 0.0085006 | 0.0 | 2.30 Comm | 0.015402 | 0.015402 | 0.015402 | 0.0 | 4.17 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.04 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.19 Other | | 0.04754 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537843 -407.65057 -407.65057 -277.40824 -532.97281 -371.0685 71.816599 -407.65057 0 537900 -407.65075 -407.65075 -3.1148148 1.494608 -5.2697731 -5.5692792 -407.65075 0 538000 -407.65075 -407.65075 0.12848211 0.73394618 -0.71481741 0.36631757 -407.65075 0 538100 -407.65075 -407.65075 -0.014190021 -0.043732257 -0.0078562152 0.0090184084 -407.65075 0 538200 -407.65075 -407.65075 0.028162725 0.27786345 0.038043772 -0.23141905 -407.65075 0 538300 -407.65075 -407.65075 0.0052745515 -9.8057295e-05 0.012623437 0.003298275 -407.65075 0 538400 -407.65075 -407.65075 0.014457088 0.011663786 0.011504958 0.020202519 -407.65075 0 538445 -407.65075 -407.65075 -0.0039578017 -0.011290348 -0.0049767444 0.0043936878 -407.65075 0 Loop time of 0.26878 on 1 procs for 602 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650572836 -407.650752411 -407.650752411 Force two-norm initial, final = 0.562741 1.30502e-05 Force max component initial, final = 0.457488 9.69175e-06 Final line search alpha, max atom move = 1 9.69175e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21914 | 0.21914 | 0.21914 | 0.0 | 81.53 Neigh | 0.0034704 | 0.0034704 | 0.0034704 | 0.0 | 1.29 Comm | 0.011061 | 0.011061 | 0.011061 | 0.0 | 4.12 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.04 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.20 Other | | 0.03445 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 538445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538445 -407.57474 -407.57474 -405.78199 -1016.4322 -294.08212 93.168368 -407.57474 0 538500 -407.57511 -407.57511 -1.6597757 0.054501318 -1.6767006 -3.3571279 -407.57511 0 538600 -407.57512 -407.57512 -0.48561326 -0.67255742 -1.1132454 0.32896306 -407.57512 0 538700 -407.57512 -407.57512 -0.1105518 0.01726431 -0.05807372 -0.29084598 -407.57512 0 538800 -407.57512 -407.57512 0.016401487 0.012495629 0.016565302 0.02014353 -407.57512 0 538900 -407.57512 -407.57512 -0.00088136114 -0.00020122816 -7.1732031e-05 -0.0023711232 -407.57512 0 539000 -407.57512 -407.57512 0.00084598093 0.001011693 0.00086788838 0.00065836138 -407.57512 0 539100 -407.57512 -407.57512 -1.8013551e-07 -9.4578564e-07 2.0674008e-07 1.9863903e-07 -407.57512 0 539152 -407.57512 -407.57512 -3.0564047e-08 -3.76546e-07 -5.3489014e-07 8.19744e-07 -407.57512 0 Loop time of 0.363238 on 1 procs for 707 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 = -407.57473714 -407.575116417 -407.575116417 Force two-norm initial, final = 0.913179 9.08336e-10 Force max component initial, final = 0.872308 7.03178e-10 Final line search alpha, max atom move = 1 7.03178e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29067 | 0.29067 | 0.29067 | 0.0 | 80.02 Neigh | 0.0073516 | 0.0073516 | 0.0073516 | 0.0 | 2.02 Comm | 0.015251 | 0.015251 | 0.015251 | 0.0 | 4.20 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.21 Other | | 0.04907 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539152 -407.47218 -407.47218 -466.65449 -1228.0904 -324.38903 152.51595 -407.47218 0 539200 -407.47272 -407.47272 0.53288648 8.3590252 8.9466404 -15.707006 -407.47272 0 539300 -407.47272 -407.47272 0.066976672 0.061891177 0.1209754 0.018063442 -407.47272 0 539400 -407.47272 -407.47272 -0.012545518 -0.0089830848 -0.013455545 -0.015197924 -407.47272 0 539500 -407.47272 -407.47272 -0.023366859 -0.042546836 -0.0072800001 -0.02027374 -407.47272 0 539600 -407.47272 -407.47272 -2.9748024e-07 4.107783e-06 6.5822229e-06 -1.1582447e-05 -407.47272 0 539700 -407.47272 -407.47272 -6.2197773e-08 -7.1352266e-08 -5.1755349e-08 -6.3485703e-08 -407.47272 0 539737 -407.47272 -407.47272 -9.287909e-10 -8.1531929e-10 -3.6953914e-09 1.724338e-09 -407.47272 0 Loop time of 0.280311 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.472178878 -407.472719967 -407.472719967 Force two-norm initial, final = 1.09938 4.26898e-12 Force max component initial, final = 1.05366 3.16925e-12 Final line search alpha, max atom move = 1 3.16925e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22368 | 0.22368 | 0.22368 | 0.0 | 79.80 Neigh | 0.0082359 | 0.0082359 | 0.0082359 | 0.0 | 2.94 Comm | 0.011687 | 0.011687 | 0.011687 | 0.0 | 4.17 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.20 Other | | 0.03605 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 539737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539737 -407.4371 -407.4371 -150.90526 -84.363077 -473.12266 104.76996 -407.4371 0 539800 -407.43718 -407.43718 -0.19211819 -0.44780138 -0.8191994 0.69064621 -407.43718 0 539900 -407.43719 -407.43719 0.039227667 0.050149933 -0.0079685691 0.075501637 -407.43719 0 540000 -407.43719 -407.43719 -0.0010561651 -0.014178829 0.0053917621 0.0056185722 -407.43719 0 540100 -407.43719 -407.43719 1.7690455e-06 5.2484069e-05 6.3338476e-05 -0.00011051541 -407.43719 0 540199 -407.43719 -407.43719 -3.2531128e-09 1.0821185e-08 9.986137e-10 -2.1579137e-08 -407.43719 0 Loop time of 0.205725 on 1 procs for 462 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.437098544 -407.437185634 -407.437185634 Force two-norm initial, final = 0.422461 2.36128e-11 Force max component initial, final = 0.405799 1.85047e-11 Final line search alpha, max atom move = 1 1.85047e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16639 | 0.16639 | 0.16639 | 0.0 | 80.88 Neigh | 0.0044723 | 0.0044723 | 0.0044723 | 0.0 | 2.17 Comm | 0.0083802 | 0.0083802 | 0.0083802 | 0.0 | 4.07 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.04 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.18 Other | | 0.02603 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 540199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540199 -407.31868 -407.31868 -512.5215 -1397.1674 -355.61149 215.21444 -407.31868 0 540200 -407.31904 -407.31904 252.62435 -206.91709 395.29623 569.49391 -407.31904 0 540300 -407.31946 -407.31946 -0.45666239 3.6126416 -2.5752206 -2.4074082 -407.31946 0 540400 -407.31946 -407.31946 -2.7374936 -3.5438668 0.044937759 -4.7135516 -407.31946 0 540500 -407.31946 -407.31946 -0.087828718 0.12205237 0.0077717347 -0.39331026 -407.31946 0 540600 -407.31946 -407.31946 0.033487645 0.044733902 0.020490581 0.035238452 -407.31946 0 540700 -407.31946 -407.31946 0.0024099349 0.0030619264 0.026200844 -0.022032966 -407.31946 0 540800 -407.31946 -407.31946 -0.0026041724 -0.0071066904 0.0026353855 -0.0033412124 -407.31946 0 540900 -407.31946 -407.31946 -0.00074903029 -0.0027238537 -0.0010800055 0.0015567683 -407.31946 0 541000 -407.31946 -407.31946 8.864278e-07 1.0779212e-06 1.2067187e-06 3.7464357e-07 -407.31946 0 541100 -407.31946 -407.31946 9.8857934e-09 1.215307e-08 1.7147382e-08 3.5692822e-10 -407.31946 0 541151 -407.31946 -407.31946 -5.1823782e-09 -3.534751e-09 -9.628072e-09 -2.3843115e-09 -407.31946 0 Loop time of 0.45588 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.318683085 -407.319459512 -407.319459512 Force two-norm initial, final = 1.25253 9.51707e-12 Force max component initial, final = 1.19823 8.25353e-12 Final line search alpha, max atom move = 1 8.25353e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36584 | 0.36584 | 0.36584 | 0.0 | 80.25 Neigh | 0.011301 | 0.011301 | 0.011301 | 0.0 | 2.48 Comm | 0.018785 | 0.018785 | 0.018785 | 0.0 | 4.12 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.04 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.18 Other | | 0.05895 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541151 -407.20902 -407.20902 -319.23476 -1066.9904 -288.03367 397.31977 -407.20902 0 541200 -407.21009 -407.21009 -12.448733 -8.0350089 -63.560869 34.249677 -407.21009 0 541300 -407.21013 -407.21013 -0.56829636 0.015871228 -0.68040766 -1.0403526 -407.21013 0 541400 -407.21013 -407.21013 -1.4912606 -5.6057012 1.7849237 -0.65300432 -407.21013 0 541500 -407.21013 -407.21013 0.036757996 0.10721699 -0.050663218 0.053720213 -407.21013 0 541600 -407.21013 -407.21013 -0.019034436 0.039051552 0.062394771 -0.15854963 -407.21013 0 541700 -407.21013 -407.21013 4.7499155e-05 -0.0003560459 0.00089748311 -0.00039893975 -407.21013 0 541800 -407.21013 -407.21013 4.1368384e-06 -2.3980184e-05 -3.3351998e-05 6.9742697e-05 -407.21013 0 541900 -407.21013 -407.21013 -4.869675e-09 6.8366233e-07 7.406339e-07 -1.4389053e-06 -407.21013 0 541940 -407.21013 -407.21013 -8.2756094e-08 -1.6886983e-07 -2.6385518e-08 -5.3012935e-08 -407.21013 0 Loop time of 0.383914 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.209020789 -407.210133266 -407.210133266 Force two-norm initial, final = 1.01389 2.46858e-10 Force max component initial, final = 0.914768 1.44835e-10 Final line search alpha, max atom move = 1 1.44835e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30064 | 0.30064 | 0.30064 | 0.0 | 78.31 Neigh | 0.018566 | 0.018566 | 0.018566 | 0.0 | 4.84 Comm | 0.015996 | 0.015996 | 0.015996 | 0.0 | 4.17 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.19 Other | | 0.04785 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 64 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541940 -407.11199 -407.11199 -132.29335 -739.33545 -196.80058 539.25597 -407.11199 0 542000 -407.11341 -407.11341 -1.936029 -9.8339807 4.2478775 -0.22198391 -407.11341 0 542100 -407.11346 -407.11346 -0.37080658 1.7590511 -1.8274481 -1.0440227 -407.11346 0 542200 -407.11346 -407.11346 0.18815289 0.68455933 -0.25765903 0.13755838 -407.11346 0 542300 -407.11346 -407.11346 -0.015122365 0.057892838 0.17159015 -0.27485008 -407.11346 0 542400 -407.11346 -407.11346 -0.00048806995 -0.0054778071 -0.0041450506 0.0081586478 -407.11346 0 542500 -407.11346 -407.11346 1.5290876e-05 1.6473216e-05 1.58684e-05 1.3531013e-05 -407.11346 0 542600 -407.11346 -407.11346 1.6507177e-08 3.4875971e-07 -9.4943687e-08 -2.0429449e-07 -407.11346 0 542700 -407.11346 -407.11346 -1.1209384e-08 -1.5346443e-09 -2.0466198e-08 -1.1627311e-08 -407.11346 0 542760 -407.11346 -407.11346 2.7543781e-10 4.846366e-09 -2.3807807e-09 -1.6392719e-09 -407.11346 0 Loop time of 0.423482 on 1 procs for 820 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.111987988 -407.113463534 -407.113463534 Force two-norm initial, final = 0.816081 5.97356e-12 Force max component initial, final = 0.63375 4.15578e-12 Final line search alpha, max atom move = 1 4.15578e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33105 | 0.33105 | 0.33105 | 0.0 | 78.17 Neigh | 0.021343 | 0.021343 | 0.021343 | 0.0 | 5.04 Comm | 0.017515 | 0.017515 | 0.017515 | 0.0 | 4.14 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.05 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.18 Other | | 0.05263 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542760 -407.02963 -407.02963 -33.565246 -541.84135 -136.05276 577.19837 -407.02963 0 542800 -407.03105 -407.03105 31.187595 19.597887 36.871393 37.093504 -407.03105 0 542900 -407.03116 -407.03116 0.73525495 -0.12051529 1.2945525 1.0317276 -407.03116 0 543000 -407.03116 -407.03116 -1.1492563 -0.3889139 -1.8900469 -1.1688081 -407.03116 0 543100 -407.03116 -407.03116 -0.3494775 -0.13122213 -0.42009115 -0.49711923 -407.03116 0 543200 -407.03116 -407.03116 0.014461984 0.015107205 0.016209948 0.0120688 -407.03116 0 543252 -407.03116 -407.03116 -0.0062291177 -0.0066525288 -0.0055938671 -0.0064409572 -407.03116 0 Loop time of 0.267493 on 1 procs for 492 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.029629328 -407.031161724 -407.031161724 Force two-norm initial, final = 0.70568 9.28017e-06 Force max component initial, final = 0.494756 5.70424e-06 Final line search alpha, max atom move = 1 5.70424e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20781 | 0.20781 | 0.20781 | 0.0 | 77.69 Neigh | 0.01406 | 0.01406 | 0.01406 | 0.0 | 5.26 Comm | 0.011367 | 0.011367 | 0.011367 | 0.0 | 4.25 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.04 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.20 Other | | 0.03363 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543252 -406.96378 -406.96378 23.288785 -378.99596 -94.078724 542.94104 -406.96378 0 543300 -406.96505 -406.96505 5.5963354 9.236399 6.6599485 0.89265885 -406.96505 0 543400 -406.9651 -406.9651 6.5963047 0.73315446 8.8937445 10.162015 -406.9651 0 543500 -406.9651 -406.9651 -0.038984173 0.34656855 -0.16418852 -0.29933254 -406.9651 0 543600 -406.9651 -406.9651 -0.20798416 -0.62845725 -0.22104964 0.22555441 -406.9651 0 543700 -406.9651 -406.9651 0.0082978206 0.0053280619 0.014523301 0.0050420988 -406.9651 0 543749 -406.9651 -406.9651 -0.0045267506 -0.0073210297 0.0011183639 -0.0073775861 -406.9651 0 Loop time of 0.254405 on 1 procs for 497 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 = -406.9637757 -406.965102803 -406.965102803 Force two-norm initial, final = 0.591296 1.37795e-05 Force max component initial, final = 0.465414 6.32311e-06 Final line search alpha, max atom move = 1 6.32311e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19596 | 0.19596 | 0.19596 | 0.0 | 77.02 Neigh | 0.016604 | 0.016604 | 0.016604 | 0.0 | 6.53 Comm | 0.010864 | 0.010864 | 0.010864 | 0.0 | 4.27 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.18 Other | | 0.03043 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543749 -406.91625 -406.91625 57.671481 -231.96049 -58.404171 463.3791 -406.91625 0 543800 -406.91718 -406.91718 -17.196593 -10.128636 -4.6240623 -36.837081 -406.91718 0 543900 -406.91722 -406.91722 4.1561847 5.3125651 3.4340356 3.7219533 -406.91722 0 544000 -406.91722 -406.91722 -0.15500087 0.02265816 0.24723136 -0.73489214 -406.91722 0 544100 -406.91722 -406.91722 -0.080773525 -0.16863205 -0.017887946 -0.055800578 -406.91722 0 544200 -406.91722 -406.91722 -0.010360109 -0.19407406 0.12392804 0.039065694 -406.91722 0 544300 -406.91722 -406.91722 -0.00024386823 -0.00089417143 0.00014393691 1.8629833e-05 -406.91722 0 544400 -406.91722 -406.91722 -1.8443906e-07 7.4824869e-07 -7.8784618e-08 -1.2227813e-06 -406.91722 0 544500 -406.91722 -406.91722 1.8669391e-07 1.725663e-07 2.1972565e-07 1.6778978e-07 -406.91722 0 544600 -406.91722 -406.91722 -1.3214838e-09 -1.3683699e-09 -3.4590761e-09 8.6299459e-10 -406.91722 0 544651 -406.91722 -406.91722 1.6960389e-09 -2.6732889e-09 1.219843e-09 6.5415624e-09 -406.91722 0 Loop time of 0.434656 on 1 procs for 902 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.916253034 -406.917216118 -406.917216118 Force two-norm initial, final = 0.463905 6.27925e-12 Force max component initial, final = 0.397248 5.60743e-12 Final line search alpha, max atom move = 1 5.60743e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34642 | 0.34642 | 0.34642 | 0.0 | 79.70 Neigh | 0.015146 | 0.015146 | 0.015146 | 0.0 | 3.48 Comm | 0.017923 | 0.017923 | 0.017923 | 0.0 | 4.12 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.04 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.18 Other | | 0.05421 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544651 -406.88715 -406.88715 59.283815 -119.40023 -30.920342 328.17202 -406.88715 0 544700 -406.88763 -406.88763 -8.467004 -6.3226194 -7.6997281 -11.378665 -406.88763 0 544800 -406.88765 -406.88765 -0.38639674 -4.6076399 3.5603715 -0.11192185 -406.88765 0 544900 -406.88765 -406.88765 -0.16828261 -0.73456258 -0.070291889 0.30000666 -406.88765 0 545000 -406.88765 -406.88765 -0.051578855 -0.039984509 -0.028455647 -0.086296408 -406.88765 0 545100 -406.88765 -406.88765 -0.069113877 -0.080427227 -0.060765327 -0.066149076 -406.88765 0 545200 -406.88765 -406.88765 2.2147735e-05 0.00010618244 -8.7341431e-05 4.7602198e-05 -406.88765 0 545300 -406.88765 -406.88765 6.9566977e-05 -0.00033807127 3.3416845e-06 0.00054343051 -406.88765 0 545400 -406.88765 -406.88765 1.1295897e-06 6.3328926e-06 -9.8758176e-07 -1.9565418e-06 -406.88765 0 545500 -406.88765 -406.88765 7.3160423e-09 7.4723826e-09 1.2397647e-08 2.0780977e-09 -406.88765 0 545600 -406.88765 -406.88765 -2.4795826e-09 2.5364039e-09 -5.7780909e-09 -4.1970608e-09 -406.88765 0 545650 -406.88765 -406.88765 -6.3845558e-09 -3.7020892e-09 -8.92011e-09 -6.5314682e-09 -406.88765 0 Loop time of 0.464276 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.887148681 -406.887654308 -406.887654308 Force two-norm initial, final = 0.31385 1.02896e-11 Force max component initial, final = 0.281365 7.64841e-12 Final line search alpha, max atom move = 1 7.64841e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37311 | 0.37311 | 0.37311 | 0.0 | 80.36 Neigh | 0.01375 | 0.01375 | 0.01375 | 0.0 | 2.96 Comm | 0.01873 | 0.01873 | 0.01873 | 0.0 | 4.03 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.04 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.19 Other | | 0.05766 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545650 -406.87473 -406.87473 32.288555 -45.182711 -11.100459 153.14884 -406.87473 0 545700 -406.87486 -406.87486 13.53798 15.432977 -1.2892863 26.470249 -406.87486 0 545800 -406.87487 -406.87487 0.49692444 0.51018242 1.9839145 -1.0033236 -406.87487 0 545900 -406.87487 -406.87487 0.0095045648 -0.077691737 -0.39402662 0.50023205 -406.87487 0 545967 -406.87487 -406.87487 0.075846176 0.0958912 0.062276866 0.069370462 -406.87487 0 Loop time of 0.158181 on 1 procs for 317 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.87472874 -406.874870649 -406.874870649 Force two-norm initial, final = 0.145399 0.000142765 Force max component initial, final = 0.131316 8.22262e-05 Final line search alpha, max atom move = 1 8.22262e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12117 | 0.12117 | 0.12117 | 0.0 | 76.60 Neigh | 0.011294 | 0.011294 | 0.011294 | 0.0 | 7.14 Comm | 0.0066442 | 0.0066442 | 0.0066442 | 0.0 | 4.20 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.16 Other | | 0.01876 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545967 -406.87753 -406.87753 -5.8306095 10.460363 3.0817494 -31.03394 -406.87753 0 546000 -406.87758 -406.87758 4.7516739 12.403599 -0.85733142 2.7087547 -406.87758 0 546100 -406.87758 -406.87758 -6.1195735 -5.6711598 -5.4603537 -7.2272071 -406.87758 0 546200 -406.87758 -406.87758 -0.18228837 0.0034300896 -0.27662163 -0.27367358 -406.87758 0 546300 -406.87758 -406.87758 -0.27859214 0.15897016 -0.71683068 -0.27791589 -406.87758 0 546349 -406.87758 -406.87758 -0.0096884211 -0.0088860646 -0.0043859264 -0.015793272 -406.87758 0 Loop time of 0.177538 on 1 procs for 382 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.877527991 -406.877581801 -406.877581801 Force two-norm initial, final = 0.0407439 3.35735e-05 Force max component initial, final = 0.0266108 1.35424e-05 Final line search alpha, max atom move = 1 1.35424e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14573 | 0.14573 | 0.14573 | 0.0 | 82.08 Neigh | 0.0026219 | 0.0026219 | 0.0026219 | 0.0 | 1.48 Comm | 0.0068719 | 0.0068719 | 0.0068719 | 0.0 | 3.87 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.04 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.18 Other | | 0.02193 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 546349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546349 -406.89586 -406.89586 -40.512774 69.793806 18.793581 -210.12571 -406.89586 0 546400 -406.89608 -406.89608 -12.000213 -8.1334869 -36.076124 8.208971 -406.89608 0 546500 -406.89609 -406.89609 1.2371578 -0.45072384 2.907396 1.2548012 -406.89609 0 546600 -406.89609 -406.89609 -0.7445445 -0.59540476 -1.0715723 -0.5666564 -406.89609 0 546700 -406.89609 -406.89609 -0.34784066 -0.26376654 -0.32987947 -0.44987598 -406.89609 0 546800 -406.89609 -406.89609 -0.0031880656 -0.0039555793 -0.012908643 0.007300025 -406.89609 0 546900 -406.89609 -406.89609 0.0004719929 0.00092555137 -0.0026780705 0.0031684978 -406.89609 0 547000 -406.89609 -406.89609 1.6966074e-06 -4.65076e-06 7.6824296e-06 2.0581526e-06 -406.89609 0 547052 -406.89609 -406.89609 5.4924917e-06 1.827036e-06 1.1391065e-06 1.3511333e-05 -406.89609 0 Loop time of 0.356934 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.895857124 -406.896091052 -406.896091052 Force two-norm initial, final = 0.199808 1.30073e-08 Force max component initial, final = 0.180176 1.15859e-08 Final line search alpha, max atom move = 1 1.15859e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28633 | 0.28633 | 0.28633 | 0.0 | 80.22 Neigh | 0.010064 | 0.010064 | 0.010064 | 0.0 | 2.82 Comm | 0.014385 | 0.014385 | 0.014385 | 0.0 | 4.03 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.04 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.18 Other | | 0.04538 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547052 -406.93137 -406.93137 -57.538335 153.74317 42.789648 -369.14782 -406.93137 0 547100 -406.93199 -406.93199 -3.4254303 -2.4405878 -10.894368 3.0586649 -406.93199 0 547200 -406.93203 -406.93203 -4.8351623 -3.4107047 -0.056005808 -11.038776 -406.93203 0 547300 -406.93203 -406.93203 -0.042934722 -0.056650843 0.034226528 -0.10637985 -406.93203 0 547400 -406.93203 -406.93203 -0.26276722 -0.25237567 -0.25475201 -0.28117398 -406.93203 0 547500 -406.93203 -406.93203 -0.00011808271 0.00059906795 0.00022787673 -0.0011811928 -406.93203 0 547577 -406.93203 -406.93203 -4.0220481e-06 -5.7636578e-06 -7.2325107e-06 9.3002422e-07 -406.93203 0 Loop time of 0.276297 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.931373761 -406.932029669 -406.932029669 Force two-norm initial, final = 0.358994 1.61414e-08 Force max component initial, final = 0.316515 6.20079e-09 Final line search alpha, max atom move = 1 6.20079e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21485 | 0.21485 | 0.21485 | 0.0 | 77.76 Neigh | 0.015479 | 0.015479 | 0.015479 | 0.0 | 5.60 Comm | 0.011494 | 0.011494 | 0.011494 | 0.0 | 4.16 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.19 Other | | 0.03386 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547577 -406.98539 -406.98539 -44.564148 274.46306 73.391776 -481.54728 -406.98539 0 547600 -406.98637 -406.98637 -30.419654 -14.234164 -84.737149 7.7123518 -406.98637 0 547700 -406.98647 -406.98647 2.080815 2.7486681 1.3753472 2.1184298 -406.98647 0 547800 -406.98647 -406.98647 -0.056847435 -0.030155014 -0.28927055 0.14888326 -406.98647 0 547900 -406.98647 -406.98647 0.057975603 0.10426552 0.29234415 -0.22268286 -406.98647 0 548000 -406.98647 -406.98647 -9.963659e-06 8.8602586e-06 1.3348151e-05 -5.2099387e-05 -406.98647 0 548100 -406.98647 -406.98647 -1.2077745e-09 1.04301e-07 -3.6125269e-09 -1.043118e-07 -406.98647 0 548169 -406.98647 -406.98647 -2.8905653e-09 -3.2154774e-09 -2.5624024e-09 -2.8938161e-09 -406.98647 0 Loop time of 0.303623 on 1 procs for 592 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.98538537 -406.98646909 -406.98646909 Force two-norm initial, final = 0.496064 5.23697e-12 Force max component initial, final = 0.41285 2.7561e-12 Final line search alpha, max atom move = 1 2.7561e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23609 | 0.23609 | 0.23609 | 0.0 | 77.76 Neigh | 0.016825 | 0.016825 | 0.016825 | 0.0 | 5.54 Comm | 0.012738 | 0.012738 | 0.012738 | 0.0 | 4.20 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.19 Other | | 0.03728 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548169 -407.05719 -407.05719 0.31591991 425.96835 111.89687 -536.91746 -407.05719 0 548200 -407.05844 -407.05844 -49.723118 5.2034144 -77.47791 -76.894859 -407.05844 0 548300 -407.05855 -407.05855 12.845124 6.5405766 17.099788 14.895006 -407.05855 0 548400 -407.05856 -407.05856 -0.18177256 -0.22313158 0.10109855 -0.42328467 -407.05856 0 548500 -407.05856 -407.05856 0.034528775 0.015936588 -0.07958682 0.16723656 -407.05856 0 548600 -407.05856 -407.05856 -0.054842756 -0.07911682 -0.0027241403 -0.082687308 -407.05856 0 548611 -407.05856 -407.05856 0.010519109 0.01071517 -0.00022633267 0.02106849 -407.05856 0 Loop time of 0.243376 on 1 procs for 442 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.057188012 -407.058559658 -407.058559658 Force two-norm initial, final = 0.612139 4.29494e-05 Force max component initial, final = 0.460275 1.80645e-05 Final line search alpha, max atom move = 1 1.80645e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18454 | 0.18454 | 0.18454 | 0.0 | 75.83 Neigh | 0.019483 | 0.019483 | 0.019483 | 0.0 | 8.01 Comm | 0.010513 | 0.010513 | 0.010513 | 0.0 | 4.32 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.04 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.19 Other | | 0.0283 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548611 -407.14467 -407.14467 71.260118 602.23962 156.68053 -545.13979 -407.14467 0 548700 -407.14613 -407.14613 -2.6705615 -2.3025416 -7.7656873 2.0565443 -407.14613 0 548800 -407.14614 -407.14614 -2.3774745 1.4542931 -5.378169 -3.2085478 -407.14614 0 548900 -407.14614 -407.14614 -0.010029172 -0.034396184 -0.023552449 0.027861117 -407.14614 0 549000 -407.14614 -407.14614 0.00082193711 -0.0060149912 -0.0099872008 0.018468003 -407.14614 0 549100 -407.14614 -407.14614 -6.0597589e-05 -9.2254721e-05 -8.9099644e-05 -4.3840074e-07 -407.14614 0 549200 -407.14614 -407.14614 -1.1337292e-07 1.7611669e-06 -1.2697867e-06 -8.3149903e-07 -407.14614 0 549300 -407.14614 -407.14614 1.8038476e-08 1.033165e-08 2.0833667e-08 2.295011e-08 -407.14614 0 549400 -407.14614 -407.14614 -2.0966753e-09 -2.0180881e-09 -3.812166e-09 -4.5977189e-10 -407.14614 0 549461 -407.14614 -407.14614 5.9980218e-10 8.0779978e-10 7.215689e-10 2.7003787e-10 -407.14614 0 Loop time of 0.427068 on 1 procs for 850 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.144665243 -407.146144204 -407.146144204 Force two-norm initial, final = 0.723907 1.89621e-12 Force max component initial, final = 0.516234 6.92197e-13 Final line search alpha, max atom move = 1 6.92197e-13 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3397 | 0.3397 | 0.3397 | 0.0 | 79.54 Neigh | 0.016565 | 0.016565 | 0.016565 | 0.0 | 3.88 Comm | 0.017207 | 0.017207 | 0.017207 | 0.0 | 4.03 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.18 Other | | 0.05267 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549461 -407.2463 -407.2463 187.49828 830.08649 225.70295 -493.29459 -407.2463 0 549500 -407.24756 -407.24756 -7.1226367 -24.844959 -8.8576934 12.334742 -407.24756 0 549600 -407.24763 -407.24763 -7.4918939 -5.2781685 -9.3267345 -7.8707788 -407.24763 0 549700 -407.24763 -407.24763 0.39607515 1.5438826 0.22852301 -0.58418019 -407.24763 0 549800 -407.24764 -407.24764 0.18089371 0.34703814 -0.18711957 0.38276257 -407.24764 0 549900 -407.24764 -407.24764 0.17413036 0.10736076 0.31729553 0.097734795 -407.24764 0 550000 -407.24764 -407.24764 0.00012951143 0.00019960954 -0.0005039118 0.00069283656 -407.24764 0 550100 -407.24764 -407.24764 -3.8741452e-05 -2.8653622e-05 -7.7785244e-05 -9.7854905e-06 -407.24764 0 Loop time of 0.312073 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.24629506 -407.247635293 -407.247635293 Force two-norm initial, final = 0.86032 8.10195e-08 Force max component initial, final = 0.711523 6.66834e-08 Final line search alpha, max atom move = 1 6.66834e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24095 | 0.24095 | 0.24095 | 0.0 | 77.21 Neigh | 0.020606 | 0.020606 | 0.020606 | 0.0 | 6.60 Comm | 0.013055 | 0.013055 | 0.013055 | 0.0 | 4.18 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.04 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.17 Other | | 0.03682 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550100 -407.36004 -407.36004 390.49796 1201.3258 319.81737 -349.64933 -407.36004 0 550200 -407.36101 -407.36101 -1.7222331 -13.745323 10.542342 -1.9637175 -407.36101 0 550300 -407.36102 -407.36102 -0.15824739 -0.61136747 0.75343818 -0.61681288 -407.36102 0 550400 -407.36102 -407.36102 0.26985547 1.2760375 0.08544593 -0.55191701 -407.36102 0 550500 -407.36102 -407.36102 -0.20566623 -0.028734145 -0.3419978 -0.24626674 -407.36102 0 550600 -407.36102 -407.36102 -0.11635108 -0.14376759 -0.13285763 -0.072428031 -407.36102 0 550700 -407.36102 -407.36102 -0.016852483 -0.018317746 -0.028409947 -0.0038297578 -407.36102 0 550758 -407.36102 -407.36102 -0.013089336 -0.025414262 0.013097015 -0.026950761 -407.36102 0 Loop time of 0.325701 on 1 procs for 658 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.360043939 -407.361019973 -407.361019973 Force two-norm initial, final = 1.11139 4.50544e-05 Force max component initial, final = 1.0298 2.31154e-05 Final line search alpha, max atom move = 1 2.31154e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25507 | 0.25507 | 0.25507 | 0.0 | 78.31 Neigh | 0.015128 | 0.015128 | 0.015128 | 0.0 | 4.64 Comm | 0.013794 | 0.013794 | 0.013794 | 0.0 | 4.24 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.17 Other | | 0.04105 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550758 -407.47898 -407.47898 519.34865 1451.3427 353.20967 -246.50643 -407.47898 0 550800 -407.47973 -407.47973 3.3258107 7.6302564 6.0591276 -3.7119521 -407.47973 0 550900 -407.47975 -407.47975 0.83835799 0.58870091 0.59098255 1.3353905 -407.47975 0 551000 -407.47975 -407.47975 0.15982317 0.22218815 0.15492905 0.1023523 -407.47975 0 551100 -407.47975 -407.47975 0.0023545403 0.030086906 -0.034254405 0.01123112 -407.47975 0 551200 -407.47975 -407.47975 0.00015599491 0.00012757915 0.000177541 0.00016286459 -407.47975 0 551300 -407.47975 -407.47975 8.2541723e-08 -7.8697689e-07 5.9510178e-07 4.3950028e-07 -407.47975 0 551388 -407.47975 -407.47975 -8.2801036e-09 -1.8355561e-08 -4.0389367e-09 -2.4458135e-09 -407.47975 0 Loop time of 0.330101 on 1 procs for 630 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.478977612 -407.479753118 -407.479753118 Force two-norm initial, final = 1.29972 1.65822e-11 Force max component initial, final = 1.2444 1.57314e-11 Final line search alpha, max atom move = 1 1.57314e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2523 | 0.2523 | 0.2523 | 0.0 | 76.43 Neigh | 0.021977 | 0.021977 | 0.021977 | 0.0 | 6.66 Comm | 0.014095 | 0.014095 | 0.014095 | 0.0 | 4.27 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.18 Other | | 0.04103 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 86 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551388 -407.58736 -407.58736 468.64884 1352.8738 297.1071 -244.03441 -407.58736 0 551400 -407.588 -407.588 23.930748 33.297824 50.916928 -12.422509 -407.588 0 551500 -407.58807 -407.58807 -0.29253986 3.0973694 -2.1017786 -1.8732104 -407.58807 0 551600 -407.58807 -407.58807 -0.68528137 -0.054293325 -1.4679596 -0.53359116 -407.58807 0 551700 -407.58807 -407.58807 -0.22893224 -0.27306022 -0.14573117 -0.26800533 -407.58807 0 551706 -407.58807 -407.58807 -0.033511007 -0.15074788 0.057924422 -0.0077095662 -407.58807 0 Loop time of 0.165831 on 1 procs for 318 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.587359189 -407.588073557 -407.588073557 Force two-norm initial, final = 1.208 0.000147679 Force max component initial, final = 1.16037 0.000129241 Final line search alpha, max atom move = 1 0.000129241 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12256 | 0.12256 | 0.12256 | 0.0 | 73.90 Neigh | 0.016376 | 0.016376 | 0.016376 | 0.0 | 9.87 Comm | 0.0072184 | 0.0072184 | 0.0072184 | 0.0 | 4.35 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.08 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.18 Other | | 0.01925 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 52 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551706 -407.66977 -407.66977 290.62034 881.8829 284.01553 -294.03741 -407.66977 0 551800 -407.67039 -407.67039 1.3904365 -1.6970218 2.5937865 3.2745449 -407.67039 0 551900 -407.67039 -407.67039 -0.70938034 -1.0790748 -1.2662122 0.21714596 -407.67039 0 552000 -407.67039 -407.67039 0.059714643 0.11393897 0.1452847 -0.080079735 -407.67039 0 552100 -407.67039 -407.67039 0.00044732418 0.0029315199 0.0063875221 -0.0079770695 -407.67039 0 552200 -407.67039 -407.67039 3.0746462e-05 8.1176531e-05 -4.1260971e-05 5.2323826e-05 -407.67039 0 552240 -407.67039 -407.67039 -5.3029323e-06 -3.0598765e-06 3.1287284e-06 -1.5977649e-05 -407.67039 0 Loop time of 0.262105 on 1 procs for 534 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.66977389 -407.670391712 -407.670391712 Force two-norm initial, final = 0.837436 1.44106e-08 Force max component initial, final = 0.756639 1.37149e-08 Final line search alpha, max atom move = 1 1.37149e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20882 | 0.20882 | 0.20882 | 0.0 | 79.67 Neigh | 0.0088594 | 0.0088594 | 0.0088594 | 0.0 | 3.38 Comm | 0.010775 | 0.010775 | 0.010775 | 0.0 | 4.11 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.05 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.18 Other | | 0.03304 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 552240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552240 -407.73189 -407.73189 34.894354 147.3864 362.88489 -405.58823 -407.73189 0 552300 -407.73284 -407.73284 12.400788 -46.667602 68.713969 15.155997 -407.73284 0 552400 -407.73287 -407.73287 4.2707398 4.9341096 3.8730183 4.0050913 -407.73287 0 552500 -407.73288 -407.73288 -0.15671236 -0.14671754 -0.13396653 -0.18945299 -407.73288 0 552600 -407.73288 -407.73288 0.020378921 -0.071000373 0.34095232 -0.20881518 -407.73288 0 552700 -407.73288 -407.73288 -0.016732852 -0.055348426 -0.02722671 0.032376579 -407.73288 0 552734 -407.73288 -407.73288 0.014350751 -0.01248546 0.0074595234 0.048078191 -407.73288 0 Loop time of 0.249294 on 1 procs for 494 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.731887005 -407.732876157 -407.732876157 Force two-norm initial, final = 0.495973 4.41536e-05 Force max component initial, final = 0.348055 4.1268e-05 Final line search alpha, max atom move = 1 4.1268e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19727 | 0.19727 | 0.19727 | 0.0 | 79.13 Neigh | 0.010245 | 0.010245 | 0.010245 | 0.0 | 4.11 Comm | 0.0103 | 0.0103 | 0.0103 | 0.0 | 4.13 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.04 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.19 Other | | 0.03091 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552734 -407.78946 -407.78946 -247.30077 -637.9898 454.03026 -557.94277 -407.78946 0 552800 -407.79127 -407.79127 3.5456871 1.3818114 5.4913604 3.7638896 -407.79127 0 552900 -407.79132 -407.79132 -1.2964563 -18.293261 37.650012 -23.246119 -407.79132 0 553000 -407.79132 -407.79132 0.21828535 -0.41882224 0.57056823 0.50311007 -407.79132 0 553100 -407.79132 -407.79132 -0.33346754 -0.35220057 -0.35316994 -0.2950321 -407.79132 0 553200 -407.79132 -407.79132 -0.00024078246 0.0014355106 -0.0022824822 0.00012462424 -407.79132 0 553275 -407.79132 -407.79132 0.00010435872 0.00021076456 2.070141e-05 8.1610176e-05 -407.79132 0 Loop time of 0.275054 on 1 procs for 541 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.789459459 -407.791317611 -407.791317611 Force two-norm initial, final = 0.837881 1.9817e-07 Force max component initial, final = 0.547485 1.80907e-07 Final line search alpha, max atom move = 1 1.80907e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21368 | 0.21368 | 0.21368 | 0.0 | 77.69 Neigh | 0.015158 | 0.015158 | 0.015158 | 0.0 | 5.51 Comm | 0.011446 | 0.011446 | 0.011446 | 0.0 | 4.16 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.19 Other | | 0.03416 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553275 -407.84066 -407.84066 -395.09047 -1149.2301 530.14273 -566.18398 -407.84066 0 553300 -407.84251 -407.84251 -39.602743 -55.839738 -71.300189 8.3316984 -407.84251 0 553400 -407.84269 -407.84269 -13.608663 -8.57651 -17.475036 -14.774443 -407.84269 0 553500 -407.84269 -407.84269 0.1051713 0.1653428 0.032806299 0.1173648 -407.84269 0 553600 -407.84269 -407.84269 0.15792668 -0.045414441 0.40874809 0.11044641 -407.84269 0 553700 -407.84269 -407.84269 0.25631592 0.16904179 0.050139854 0.54976612 -407.84269 0 553800 -407.84269 -407.84269 0.16674206 0.22145278 0.32785357 -0.049080166 -407.84269 0 553900 -407.84269 -407.84269 0.2244649 0.0034051394 0.3661364 0.30385317 -407.84269 0 554000 -407.84269 -407.84269 0.30431133 0.20437268 0.44168728 0.26687403 -407.84269 0 554100 -407.84269 -407.84269 0.0054257895 0.0022126731 0.00052539249 0.013539303 -407.84269 0 554200 -407.84269 -407.84269 0.0072570063 0.0071175208 0.00073701434 0.013916484 -407.84269 0 554300 -407.84269 -407.84269 0.00051812888 0.00048367093 0.00040916405 0.00066155167 -407.84269 0 554400 -407.84269 -407.84269 2.4807742e-06 2.5617582e-06 2.4220301e-06 2.4585343e-06 -407.84269 0 554500 -407.84269 -407.84269 -1.4592286e-09 5.1522538e-09 -2.5231703e-09 -7.0067694e-09 -407.84269 0 554512 -407.84269 -407.84269 -5.2951027e-09 -8.8122025e-09 1.1334754e-09 -8.206581e-09 -407.84269 0 Loop time of 0.547923 on 1 procs for 1237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.840661919 -407.842691325 -407.842691325 Force two-norm initial, final = 1.19838 1.40271e-11 Force max component initial, final = 0.986001 7.56392e-12 Final line search alpha, max atom move = 1 7.56392e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43932 | 0.43932 | 0.43932 | 0.0 | 80.18 Neigh | 0.017272 | 0.017272 | 0.017272 | 0.0 | 3.15 Comm | 0.022462 | 0.022462 | 0.022462 | 0.0 | 4.10 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.04 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.18 Other | | 0.06765 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554512 -407.87074 -407.87074 -288.69988 -1162.2621 607.03213 -310.86966 -407.87074 0 554600 -407.87196 -407.87196 -5.8254995 19.35074 -25.373179 -11.45406 -407.87196 0 554700 -407.87197 -407.87197 10.651941 5.5101384 15.108315 11.337369 -407.87197 0 554800 -407.87197 -407.87197 0.063732733 0.086195517 0.075289482 0.029713201 -407.87197 0 554900 -407.87197 -407.87197 0.0031548934 0.0053423346 -0.0030418934 0.007164239 -407.87197 0 555000 -407.87197 -407.87197 -0.00015625936 -0.00017953927 -0.00021983049 -6.9408328e-05 -407.87197 0 555036 -407.87197 -407.87197 -5.2374244e-05 0.0002645026 -0.00049662162 7.4996289e-05 -407.87197 0 Loop time of 0.253385 on 1 procs for 524 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 = -407.870737679 -407.871970639 -407.871970639 Force two-norm initial, final = 1.16013 4.92106e-07 Force max component initial, final = 0.996914 4.25621e-07 Final line search alpha, max atom move = 1 4.25621e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19666 | 0.19666 | 0.19666 | 0.0 | 77.61 Neigh | 0.014201 | 0.014201 | 0.014201 | 0.0 | 5.60 Comm | 0.010824 | 0.010824 | 0.010824 | 0.0 | 4.27 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.04 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.18 Other | | 0.03114 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555036 -407.87133 -407.87133 7.9510475 -760.66915 689.46606 95.05623 -407.87133 0 555100 -407.87201 -407.87201 -0.85669312 -6.1093355 1.9376412 1.6016149 -407.87201 0 555200 -407.87202 -407.87202 -0.79325353 -0.91344635 -1.997041 0.53072674 -407.87202 0 555300 -407.87202 -407.87202 -0.25210519 0.16043341 -0.44753047 -0.46921851 -407.87202 0 555400 -407.87202 -407.87202 -9.6010837e-05 -0.001279113 -0.0008890037 0.0018800842 -407.87202 0 555419 -407.87202 -407.87202 -0.00067225549 -0.0060974347 0.0037742767 0.00030639159 -407.87202 0 Loop time of 0.160734 on 1 procs for 383 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.871326974 -407.872022559 -407.872022559 Force two-norm initial, final = 0.887256 6.35257e-06 Force max component initial, final = 0.652341 5.23246e-06 Final line search alpha, max atom move = 1 5.23246e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12599 | 0.12599 | 0.12599 | 0.0 | 78.38 Neigh | 0.0066803 | 0.0066803 | 0.0066803 | 0.0 | 4.16 Comm | 0.0071335 | 0.0071335 | 0.0071335 | 0.0 | 4.44 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.05 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.18 Other | | 0.02057 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555419 -407.84355 -407.84355 309.40277 -297.30854 766.95566 458.56119 -407.84355 0 555500 -407.8451 -407.8451 -6.9019388 -1.7806587 -13.22492 -5.7002376 -407.8451 0 555600 -407.84513 -407.84513 -0.38406358 -0.030876012 -0.051662156 -1.0696526 -407.84513 0 555700 -407.84513 -407.84513 0.40346616 -0.059905296 -1.2672954 2.5375992 -407.84513 0 555800 -407.84513 -407.84513 0.19285471 0.61887616 -0.28635341 0.24604138 -407.84513 0 555900 -407.84513 -407.84513 0.06438261 0.17393253 -0.0097832096 0.028998509 -407.84513 0 556000 -407.84513 -407.84513 0.025861631 0.075939894 -0.01688922 0.01853422 -407.84513 0 556059 -407.84513 -407.84513 -0.0074046838 1.3139133e-05 -0.0073040135 -0.014923177 -407.84513 0 Loop time of 0.290828 on 1 procs for 640 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.843547815 -407.845134585 -407.845134585 Force two-norm initial, final = 0.821432 1.82604e-05 Force max component initial, final = 0.657753 1.27996e-05 Final line search alpha, max atom move = 1 1.27996e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21978 | 0.21978 | 0.21978 | 0.0 | 75.57 Neigh | 0.020075 | 0.020075 | 0.020075 | 0.0 | 6.90 Comm | 0.01324 | 0.01324 | 0.01324 | 0.0 | 4.55 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.04 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.20 Other | | 0.03704 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556059 -407.7947 -407.7947 514.18577 11.782899 823.21714 707.55728 -407.7947 0 556100 -407.79741 -407.79741 9.7203312 19.791228 8.1131246 1.2566408 -407.79741 0 556200 -407.79753 -407.79753 3.095517 -1.8901465 10.566174 0.61052309 -407.79753 0 556300 -407.79754 -407.79754 -1.742541 -1.0687071 -0.16259734 -3.9963185 -407.79754 0 556400 -407.79754 -407.79754 -0.77067176 -0.98334359 -1.3434221 0.014750455 -407.79754 0 556500 -407.79754 -407.79754 0.014940296 0.011299655 0.025900118 0.0076211134 -407.79754 0 556600 -407.79754 -407.79754 4.1180975e-05 -0.00014976409 9.667512e-05 0.0001766319 -407.79754 0 556612 -407.79754 -407.79754 -0.00062285693 -0.00050005663 -0.0013246064 -4.3907797e-05 -407.79754 0 Loop time of 0.26276 on 1 procs for 553 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.794702248 -407.797537141 -407.797537141 Force two-norm initial, final = 0.953618 1.2195e-06 Force max component initial, final = 0.706174 1.13622e-06 Final line search alpha, max atom move = 1 1.13622e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19971 | 0.19971 | 0.19971 | 0.0 | 76.00 Neigh | 0.017765 | 0.017765 | 0.017765 | 0.0 | 6.76 Comm | 0.011433 | 0.011433 | 0.011433 | 0.0 | 4.35 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.04 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.18 Other | | 0.03327 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556612 -407.73454 -407.73454 471.35664 -34.975029 732.22667 716.81829 -407.73454 0 556700 -407.73734 -407.73734 -10.732506 -24.441849 20.36625 -28.12192 -407.73734 0 556800 -407.73738 -407.73738 2.5130871 0.046138133 1.6652885 5.8278346 -407.73738 0 556900 -407.73738 -407.73738 0.16095401 0.21532845 0.12925853 0.13827506 -407.73738 0 557000 -407.73738 -407.73738 -0.005726248 -0.0098291859 -0.00041784853 -0.0069317094 -407.73738 0 557100 -407.73738 -407.73738 -0.003160837 -0.00081863405 -0.0049235127 -0.0037403642 -407.73738 0 557127 -407.73738 -407.73738 1.5441703e-05 2.5589745e-05 -0.00050512694 0.0005258623 -407.73738 0 Loop time of 0.254943 on 1 procs for 515 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.734542986 -407.737384529 -407.737384529 Force two-norm initial, final = 0.902718 7.41332e-07 Force max component initial, final = 0.628371 4.51342e-07 Final line search alpha, max atom move = 1 4.51342e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18713 | 0.18713 | 0.18713 | 0.0 | 73.40 Neigh | 0.024345 | 0.024345 | 0.024345 | 0.0 | 9.55 Comm | 0.011701 | 0.011701 | 0.011701 | 0.0 | 4.59 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.17 Other | | 0.03124 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557127 -407.67197 -407.67197 143.01298 -381.54164 377.1598 433.42077 -407.67197 0 557200 -407.67328 -407.67328 1.4057706 5.2011068 -4.2753725 3.2915776 -407.67328 0 557300 -407.67331 -407.67331 3.9596375 5.330061 -2.2467469 8.7955985 -407.67331 0 557400 -407.67331 -407.67331 1.2555228 -0.64568122 3.2491648 1.1630849 -407.67331 0 557500 -407.67331 -407.67331 0.0035524559 0.036515781 0.014848283 -0.040706696 -407.67331 0 557600 -407.67331 -407.67331 -8.3484514e-05 0.0025066594 -0.0018551714 -0.00090194158 -407.67331 0 557700 -407.67331 -407.67331 0.00014222868 0.00019307067 0.00013604109 9.7574274e-05 -407.67331 0 557766 -407.67331 -407.67331 2.0320128e-06 -1.5259092e-06 5.2602776e-07 7.09592e-06 -407.67331 0 Loop time of 0.286727 on 1 procs for 639 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.671968681 -407.673310539 -407.673310539 Force two-norm initial, final = 0.607068 1.10586e-08 Force max component initial, final = 0.372091 6.09154e-09 Final line search alpha, max atom move = 1 6.09154e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21995 | 0.21995 | 0.21995 | 0.0 | 76.71 Neigh | 0.017165 | 0.017165 | 0.017165 | 0.0 | 5.99 Comm | 0.012634 | 0.012634 | 0.012634 | 0.0 | 4.41 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.18 Other | | 0.03637 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557766 -407.61368 -407.61368 -227.34557 -686.00328 -79.428323 83.394877 -407.61368 0 557800 -407.61397 -407.61397 5.0100851 6.3867836 6.5934407 2.050031 -407.61397 0 557900 -407.61399 -407.61399 -5.3033015 -16.268139 0.79763137 -0.4393967 -407.61399 0 558000 -407.61399 -407.61399 -2.9315692 -3.3900985 -2.2230899 -3.1815192 -407.61399 0 558100 -407.61399 -407.61399 -0.671513 -0.57307046 -1.1810384 -0.2604301 -407.61399 0 558200 -407.61399 -407.61399 -0.29779376 0.26254396 -1.0184504 -0.13747481 -407.61399 0 558300 -407.61399 -407.61399 0.36892616 0.12019528 1.0846863 -0.098103072 -407.61399 0 558400 -407.61399 -407.61399 -0.3255964 -0.30612707 -0.19190777 -0.47875437 -407.61399 0 558500 -407.61399 -407.61399 -0.30443143 -0.82373262 -0.43011435 0.3405527 -407.61399 0 558600 -407.61399 -407.61399 0.022939495 0.07949862 0.10106513 -0.11174526 -407.61399 0 558700 -407.61399 -407.61399 0.042505259 0.14185788 -0.058014438 0.043672332 -407.61399 0 558800 -407.61399 -407.61399 -0.0073558772 0.027596037 0.0091934661 -0.058857135 -407.61399 0 558900 -407.61399 -407.61399 -0.065210213 -0.057777578 -0.11262775 -0.025225311 -407.61399 0 559000 -407.61399 -407.61399 0.00013597208 0.00010600035 0.00032040705 -1.8491169e-05 -407.61399 0 559100 -407.61399 -407.61399 -2.5456761e-05 -0.00017854721 1.0367926e-05 9.1809003e-05 -407.61399 0 559102 -407.61399 -407.61399 2.3447026e-05 2.3709128e-05 2.7064763e-05 1.9567188e-05 -407.61399 0 Loop time of 0.557823 on 1 procs for 1336 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.613682488 -407.613988861 -407.613988861 Force two-norm initial, final = 0.599619 4.04494e-08 Force max component initial, final = 0.589022 2.32331e-08 Final line search alpha, max atom move = 1 2.32331e-08 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4469 | 0.4469 | 0.4469 | 0.0 | 80.11 Neigh | 0.012249 | 0.012249 | 0.012249 | 0.0 | 2.20 Comm | 0.024098 | 0.024098 | 0.024098 | 0.0 | 4.32 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.05 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.20 Other | | 0.07322 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559102 -407.5645 -407.5645 -411.54002 -763.11503 -364.88889 -106.61614 -407.5645 0 559200 -407.56469 -407.56469 1.2042665 1.8892069 -1.6621296 3.3857221 -407.56469 0 559300 -407.56469 -407.56469 -1.0524531 -0.79338197 -0.63017966 -1.7337977 -407.56469 0 559400 -407.56469 -407.56469 -0.25619801 0.062234454 -1.5513117 0.72048323 -407.56469 0 559500 -407.56469 -407.56469 0.027271548 0.11611317 -0.010262892 -0.024035634 -407.56469 0 559600 -407.56469 -407.56469 -0.0068864654 -0.011580658 -0.0039172262 -0.0051615125 -407.56469 0 559700 -407.56469 -407.56469 0.00013892697 0.0001690284 1.1401371e-05 0.00023635115 -407.56469 0 559800 -407.56469 -407.56469 -7.4071185e-07 -8.0359078e-07 -5.5810565e-07 -8.6043912e-07 -407.56469 0 559900 -407.56469 -407.56469 2.6429821e-08 5.5905345e-08 3.2465542e-08 -9.0814242e-09 -407.56469 0 559927 -407.56469 -407.56469 -8.1176306e-09 2.7265308e-09 -4.0558077e-09 -2.3023615e-08 -407.56469 0 Loop time of 0.353697 on 1 procs for 825 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.564500451 -407.564690203 -407.564690203 Force two-norm initial, final = 0.732703 2.0974e-11 Force max component initial, final = 0.65514 1.97584e-11 Final line search alpha, max atom move = 1 1.97584e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28415 | 0.28415 | 0.28415 | 0.0 | 80.34 Neigh | 0.0058134 | 0.0058134 | 0.0058134 | 0.0 | 1.64 Comm | 0.015108 | 0.015108 | 0.015108 | 0.0 | 4.27 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.05 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.23 Other | | 0.04764 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 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 : 559927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559927 -407.52732 -407.52732 -360.60222 -607.46962 -379.79988 -94.537179 -407.52732 0 560000 -407.52748 -407.52748 -1.5815711 -1.5517796 -1.064325 -2.1286087 -407.52748 0 560100 -407.52748 -407.52748 0.081541622 -0.11320392 2.0376531 -1.6798243 -407.52748 0 560200 -407.52748 -407.52748 -0.13259573 -0.235646 0.23780729 -0.39994849 -407.52748 0 560300 -407.52748 -407.52748 0.089587733 0.18128312 0.12505994 -0.037579863 -407.52748 0 560400 -407.52748 -407.52748 0.019669917 0.028545918 0.022580086 0.0078837471 -407.52748 0 560500 -407.52748 -407.52748 0.01515773 0.024408721 0.026994605 -0.0059301354 -407.52748 0 560600 -407.52748 -407.52748 0.0057452552 0.0048840508 0.011827634 0.00052408055 -407.52748 0 560700 -407.52748 -407.52748 0.00090263772 0.0010580472 0.0010238793 0.00062598664 -407.52748 0 560800 -407.52748 -407.52748 6.0812795e-09 -8.0323057e-07 2.9620523e-07 5.2526917e-07 -407.52748 0 560900 -407.52748 -407.52748 1.6854396e-08 1.784595e-08 -1.2705491e-08 4.5422728e-08 -407.52748 0 560970 -407.52748 -407.52748 4.4084421e-09 8.5924831e-11 2.0285181e-09 1.1110883e-08 -407.52748 0 Loop time of 0.467256 on 1 procs for 1043 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.52732339 -407.527481002 -407.527481002 Force two-norm initial, final = 0.621217 9.82142e-12 Force max component initial, final = 0.521367 9.53284e-12 Final line search alpha, max atom move = 1 9.53284e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37522 | 0.37522 | 0.37522 | 0.0 | 80.30 Neigh | 0.0067279 | 0.0067279 | 0.0067279 | 0.0 | 1.44 Comm | 0.020015 | 0.020015 | 0.020015 | 0.0 | 4.28 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.04 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.19 Other | | 0.06421 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 560970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560970 -407.5043 -407.5043 -197.28292 -353.66983 -234.51754 -3.6613921 -407.5043 0 561000 -407.50435 -407.50435 -0.50190692 0.39679112 1.5985345 -3.5010463 -407.50435 0 561100 -407.50435 -407.50435 -0.8078008 -1.6353098 -2.7186432 1.9305506 -407.50435 0 561200 -407.50435 -407.50435 -0.50896408 -0.19579721 -0.29785551 -1.0332395 -407.50435 0 561300 -407.50435 -407.50435 0.31686623 0.34104708 0.41956071 0.1899909 -407.50435 0 561400 -407.50435 -407.50435 -0.0024794035 0.059315419 0.0017240383 -0.068477668 -407.50435 0 561500 -407.50435 -407.50435 0.0060718581 0.0059981735 0.0065598152 0.0056575857 -407.50435 0 561600 -407.50435 -407.50435 0.00026074334 -0.00043164325 0.0042980861 -0.0030842128 -407.50435 0 561700 -407.50435 -407.50435 -0.0006320693 -0.00062272729 -0.00056839251 -0.00070508811 -407.50435 0 561800 -407.50435 -407.50435 -6.1839222e-07 -3.0486196e-07 -6.8733944e-07 -8.6297525e-07 -407.50435 0 561900 -407.50435 -407.50435 2.949567e-09 8.8130976e-09 -9.7865091e-10 1.0142544e-09 -407.50435 0 562000 -407.50435 -407.50435 -6.2574515e-10 -2.9615614e-10 -1.0909644e-08 9.3285652e-09 -407.50435 0 562009 -407.50435 -407.50435 3.7614443e-09 4.3634755e-09 -3.5578894e-09 1.0478747e-08 -407.50435 0 Loop time of 0.456185 on 1 procs for 1039 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.50429512 -407.504352846 -407.504352846 Force two-norm initial, final = 0.364713 1.03217e-11 Force max component initial, final = 0.303463 8.98933e-12 Final line search alpha, max atom move = 1 8.98933e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3674 | 0.3674 | 0.3674 | 0.0 | 80.54 Neigh | 0.005404 | 0.005404 | 0.005404 | 0.0 | 1.18 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 4.25 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.04 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.21 Other | | 0.06284 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 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 : 562009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562009 -407.49799 -407.49799 -23.345026 -87.904429 -57.549408 75.418758 -407.49799 0 562100 -407.498 -407.498 -2.911466 -0.89242519 -3.949442 -3.8925308 -407.498 0 562200 -407.498 -407.498 -0.10790771 -0.28843716 0.011773499 -0.047059469 -407.498 0 562300 -407.498 -407.498 -0.22313844 0.14203367 -0.44889886 -0.36255014 -407.498 0 562400 -407.498 -407.498 -0.0010570722 -0.0028793835 0.00050578002 -0.00079761321 -407.498 0 562500 -407.498 -407.498 -2.020936e-06 3.4984607e-06 -4.158445e-06 -5.4028235e-06 -407.498 0 562600 -407.498 -407.498 -1.4254983e-06 -4.1350456e-06 1.9845904e-06 -2.1260398e-06 -407.498 0 562700 -407.498 -407.498 -1.9839415e-08 -2.5236129e-08 -2.0882601e-08 -1.3399514e-08 -407.498 0 562800 -407.498 -407.498 2.2948825e-09 -2.3322976e-11 2.0274113e-09 4.8805592e-09 -407.498 0 562839 -407.498 -407.498 -6.2932972e-10 -8.7763202e-10 -1.1168782e-09 1.065211e-10 -407.498 0 Loop time of 0.373103 on 1 procs for 830 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.497989722 -407.498004032 -407.498004032 Force two-norm initial, final = 0.111322 2.23717e-12 Force max component initial, final = 0.0754151 9.58203e-13 Final line search alpha, max atom move = 1 9.58203e-13 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30022 | 0.30022 | 0.30022 | 0.0 | 80.46 Neigh | 0.0042109 | 0.0042109 | 0.0042109 | 0.0 | 1.13 Comm | 0.016071 | 0.016071 | 0.016071 | 0.0 | 4.31 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.04 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.22 Other | | 0.05165 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 562839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562839 -407.50939 -407.50939 144.38502 179.57452 120.0702 133.51036 -407.50939 0 562900 -407.50943 -407.50943 0.74568646 0.4695744 0.96504455 0.80244044 -407.50943 0 563000 -407.50943 -407.50943 0.71063903 -0.77038863 2.0912464 0.81105936 -407.50943 0 563100 -407.50943 -407.50943 -0.068951381 -0.01986308 -0.11986091 -0.067130151 -407.50943 0 563200 -407.50943 -407.50943 0.0018259224 -0.0016082636 -0.00046637275 0.0075524036 -407.50943 0 563300 -407.50943 -407.50943 2.1188328e-05 -7.2681141e-05 -0.00011018086 0.00024642698 -407.50943 0 563400 -407.50943 -407.50943 -3.4396814e-08 -5.4111166e-08 -6.0819789e-08 1.1740513e-08 -407.50943 0 563451 -407.50943 -407.50943 -4.0519268e-08 -1.6299383e-08 -5.8433045e-08 -4.6825375e-08 -407.50943 0 Loop time of 0.286598 on 1 procs for 612 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 = -407.509389792 -407.509433205 -407.509433205 Force two-norm initial, final = 0.21866 8.30018e-11 Force max component initial, final = 0.154058 5.01344e-11 Final line search alpha, max atom move = 1 5.01344e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22767 | 0.22767 | 0.22767 | 0.0 | 79.44 Neigh | 0.0067778 | 0.0067778 | 0.0067778 | 0.0 | 2.36 Comm | 0.012536 | 0.012536 | 0.012536 | 0.0 | 4.37 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.05 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.21 Other | | 0.03888 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563451 -407.5368 -407.5368 315.97357 449.94359 295.84724 202.12988 -407.5368 0 563500 -407.53694 -407.53694 -2.3912092 -2.7430285 -2.0684873 -2.3621117 -407.53694 0 563600 -407.53695 -407.53695 0.32423702 0.30502479 0.48169741 0.18598887 -407.53695 0 563700 -407.53695 -407.53695 -0.0026940754 -0.020102752 0.017092679 -0.005072154 -407.53695 0 563743 -407.53695 -407.53695 0.00011679199 0.00051760216 -0.00069424771 0.00052702152 -407.53695 0 Loop time of 0.139087 on 1 procs for 292 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.536799728 -407.536945809 -407.536945809 Force two-norm initial, final = 0.494805 1.45324e-06 Force max component initial, final = 0.386048 5.95759e-07 Final line search alpha, max atom move = 1 5.95759e-07 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1033 | 0.1033 | 0.1033 | 0.0 | 74.27 Neigh | 0.012079 | 0.012079 | 0.012079 | 0.0 | 8.68 Comm | 0.0063519 | 0.0063519 | 0.0063519 | 0.0 | 4.57 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.04 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.21 Other | | 0.01701 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563743 -407.57762 -407.57762 437.95951 673.04014 396.98216 243.85623 -407.57762 0 563800 -407.57787 -407.57787 -0.66918032 -0.63842845 7.0630508 -8.4321633 -407.57787 0 563900 -407.57787 -407.57787 1.1389354 2.2983326 0.88230026 0.23617345 -407.57787 0 564000 -407.57787 -407.57787 0.76921715 0.9505312 0.53824793 0.81887231 -407.57787 0 564100 -407.57787 -407.57787 -0.61905827 -0.62343274 -0.66076541 -0.57297667 -407.57787 0 564200 -407.57787 -407.57787 -0.00025366027 0.00076207216 -0.00035001986 -0.0011730331 -407.57787 0 564300 -407.57787 -407.57787 2.6273902e-07 -1.7054978e-07 -1.2128723e-06 2.1716391e-06 -407.57787 0 564397 -407.57787 -407.57787 -1.9080027e-08 4.194764e-07 -2.0033868e-07 -2.7637779e-07 -407.57787 0 Loop time of 0.29314 on 1 procs for 654 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.577617137 -407.577872502 -407.577872502 Force two-norm initial, final = 0.703978 4.67065e-10 Force max component initial, final = 0.577587 3.59989e-10 Final line search alpha, max atom move = 1 3.59989e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23115 | 0.23115 | 0.23115 | 0.0 | 78.85 Neigh | 0.0089595 | 0.0089595 | 0.0089595 | 0.0 | 3.06 Comm | 0.012899 | 0.012899 | 0.012899 | 0.0 | 4.40 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.04 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.20 Other | | 0.03942 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 34 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 : 564397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564397 -407.6302 -407.6302 410.16705 759.38752 302.2181 168.89553 -407.6302 0 564400 -407.63031 -407.63031 11.884142 17.052823 -12.641048 31.240652 -407.63031 0 564500 -407.63042 -407.63042 0.90655316 1.6869146 5.203202 -4.1704572 -407.63042 0 564600 -407.63042 -407.63042 -0.0043110682 0.0010423559 -0.015734763 0.0017592028 -407.63042 0 564700 -407.63042 -407.63042 -0.00016786584 0.0015741886 -0.00016199339 -0.0019157928 -407.63042 0 564719 -407.63042 -407.63042 -0.011590222 -0.011753167 -0.014458756 -0.0085587428 -407.63042 0 Loop time of 0.14853 on 1 procs for 322 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.630203397 -407.63042132 -407.63042132 Force two-norm initial, final = 0.717351 1.76218e-05 Force max component initial, final = 0.651885 1.24156e-05 Final line search alpha, max atom move = 1 1.24156e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11415 | 0.11415 | 0.11415 | 0.0 | 76.85 Neigh | 0.0084417 | 0.0084417 | 0.0084417 | 0.0 | 5.68 Comm | 0.0065241 | 0.0065241 | 0.0065241 | 0.0 | 4.39 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.04 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.17 Other | | 0.0191 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 564719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564719 -407.69044 -407.69044 131.76457 565.27204 -57.806733 -112.1716 -407.69044 0 564800 -407.69086 -407.69086 -3.6651889 -3.4385265 -4.3755024 -3.1815379 -407.69086 0 564900 -407.69087 -407.69087 -0.3947009 -0.87433446 -1.5050185 1.1952502 -407.69087 0 565000 -407.69087 -407.69087 -0.045160551 0.024495401 -0.052121256 -0.1078558 -407.69087 0 565100 -407.69087 -407.69087 -0.0018754716 0.007378553 0.030525446 -0.043530413 -407.69087 0 565200 -407.69087 -407.69087 1.7758311e-05 0.00018151795 -0.00010129495 -2.6948068e-05 -407.69087 0 565286 -407.69087 -407.69087 1.1753536e-07 3.5212668e-07 1.8188299e-07 -1.8140359e-07 -407.69087 0 Loop time of 0.2516 on 1 procs for 567 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.690437968 -407.690868382 -407.690868382 Force two-norm initial, final = 0.503051 5.72806e-10 Force max component initial, final = 0.485386 3.02286e-10 Final line search alpha, max atom move = 1 3.02286e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19701 | 0.19701 | 0.19701 | 0.0 | 78.30 Neigh | 0.010986 | 0.010986 | 0.010986 | 0.0 | 4.37 Comm | 0.010865 | 0.010865 | 0.010865 | 0.0 | 4.32 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.18 Other | | 0.0322 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565286 -407.7503 -407.7503 -298.39942 152.53267 -541.27162 -506.45931 -407.7503 0 565300 -407.75178 -407.75178 -21.817036 -46.150559 -31.015667 11.715119 -407.75178 0 565400 -407.75191 -407.75191 -0.33536725 0.28969491 1.3471508 -2.6429474 -407.75191 0 565500 -407.75191 -407.75191 0.58443329 0.96862853 0.79806766 -0.013396309 -407.75191 0 565600 -407.75191 -407.75191 0.024691384 0.048708152 -0.10449684 0.12986284 -407.75191 0 565700 -407.75191 -407.75191 0.0001223592 0.00090969424 0.00056857196 -0.0011111886 -407.75191 0 565800 -407.75191 -407.75191 -1.4587544e-07 -7.5065873e-06 6.9603145e-06 1.0864649e-07 -407.75191 0 565872 -407.75191 -407.75191 1.6620071e-07 -1.2378229e-06 1.4386939e-06 2.9773109e-07 -407.75191 0 Loop time of 0.24935 on 1 procs for 586 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 = -407.750301372 -407.751914701 -407.751914701 Force two-norm initial, final = 0.669521 1.66386e-09 Force max component initial, final = 0.464815 1.23562e-09 Final line search alpha, max atom move = 1 1.23562e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19731 | 0.19731 | 0.19731 | 0.0 | 79.13 Neigh | 0.009382 | 0.009382 | 0.009382 | 0.0 | 3.76 Comm | 0.010535 | 0.010535 | 0.010535 | 0.0 | 4.22 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.04 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.19 Other | | 0.03155 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 565872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565872 -407.80218 -407.80218 -543.5073 -99.643802 -818.89379 -711.98432 -407.80218 0 565900 -407.80462 -407.80462 29.304808 14.077964 24.663511 49.172949 -407.80462 0 566000 -407.80475 -407.80475 -5.6600395 -0.77639036 -16.286448 0.082719894 -407.80475 0 566100 -407.80475 -407.80475 1.1177312 2.0257063 0.55105639 0.77643078 -407.80475 0 566200 -407.80475 -407.80475 0.07871619 0.12886741 -0.070920598 0.17820176 -407.80475 0 566300 -407.80475 -407.80475 -0.0063420852 -0.08189737 0.021198532 0.041672583 -407.80475 0 566400 -407.80475 -407.80475 -2.1077938e-05 0.00018717874 -0.00011035961 -0.00014005295 -407.80475 0 566444 -407.80475 -407.80475 -5.1082529e-05 -0.00014953888 -3.5464793e-06 -1.6222781e-07 -407.80475 0 Loop time of 0.267232 on 1 procs for 572 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.802184114 -407.804746583 -407.804746583 Force two-norm initial, final = 0.957387 1.53436e-07 Force max component initial, final = 0.703073 1.28317e-07 Final line search alpha, max atom move = 1 1.28317e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20686 | 0.20686 | 0.20686 | 0.0 | 77.41 Neigh | 0.012546 | 0.012546 | 0.012546 | 0.0 | 4.69 Comm | 0.011666 | 0.011666 | 0.011666 | 0.0 | 4.37 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.05 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.19 Other | | 0.03552 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566444 -407.84019 -407.84019 -473.45836 38.01353 -830.73159 -627.65701 -407.84019 0 566500 -407.8422 -407.8422 -16.036458 2.2543232 -46.003289 -4.3604098 -407.8422 0 566600 -407.84224 -407.84224 1.1492753 1.9560134 0.75664784 0.73516468 -407.84224 0 566700 -407.84224 -407.84224 0.20998361 -0.075590988 0.63540425 0.070137573 -407.84224 0 566800 -407.84224 -407.84224 -0.011762028 0.17113448 0.23225865 -0.43867921 -407.84224 0 566900 -407.84224 -407.84224 -0.00031518771 -0.00090953955 -0.00022834268 0.0001923191 -407.84224 0 567000 -407.84224 -407.84224 -4.2481134e-05 -0.00011496755 -0.00012434006 0.0001118642 -407.84224 0 567100 -407.84224 -407.84224 -1.2994561e-05 -9.2943511e-06 -2.4947174e-05 -4.7421587e-06 -407.84224 0 567200 -407.84224 -407.84224 4.6436101e-08 1.1645452e-07 -1.5896341e-07 1.8181719e-07 -407.84224 0 567239 -407.84224 -407.84224 -6.3947205e-09 -4.7536156e-09 -2.9368116e-09 -1.1493734e-08 -407.84224 0 Loop time of 0.351931 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.84018754 -407.84223971 -407.84223971 Force two-norm initial, final = 0.911931 1.24989e-11 Force max component initial, final = 0.712973 9.86239e-12 Final line search alpha, max atom move = 1 9.86239e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27902 | 0.27902 | 0.27902 | 0.0 | 79.28 Neigh | 0.010074 | 0.010074 | 0.010074 | 0.0 | 2.86 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 4.32 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.04 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.19 Other | | 0.0468 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567239 -407.8575 -407.8575 -232.53067 442.69979 -756.45642 -383.83538 -407.8575 0 567300 -407.85849 -407.85849 0.82158025 -2.9045035 2.4446018 2.9246424 -407.85849 0 567400 -407.8585 -407.8585 1.211053 -1.9824042 0.24428388 5.3712794 -407.8585 0 567500 -407.8585 -407.8585 -0.69295796 0.19030166 -1.6320887 -0.63708681 -407.8585 0 567600 -407.8585 -407.8585 0.0055639639 -0.0029199272 0.025525628 -0.0059138095 -407.8585 0 567700 -407.8585 -407.8585 0.00010617693 9.1413773e-05 9.7181611e-05 0.00012993541 -407.8585 0 567800 -407.8585 -407.8585 3.0326456e-05 3.543288e-05 4.0460812e-05 1.5085675e-05 -407.8585 0 567893 -407.8585 -407.8585 1.9378019e-08 -2.3591148e-08 1.2017608e-07 -3.8450872e-08 -407.8585 0 Loop time of 0.284197 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.857496322 -407.858504526 -407.858504526 Force two-norm initial, final = 0.828543 1.20105e-10 Force max component initial, final = 0.64902 1.03147e-10 Final line search alpha, max atom move = 1 1.03147e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2222 | 0.2222 | 0.2222 | 0.0 | 78.19 Neigh | 0.011469 | 0.011469 | 0.011469 | 0.0 | 4.04 Comm | 0.012582 | 0.012582 | 0.012582 | 0.0 | 4.43 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.22 Other | | 0.03721 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567893 -407.84847 -407.84847 57.134859 920.57677 -679.88356 -69.288628 -407.84847 0 567900 -407.84906 -407.84906 -5.5378237 11.096038 22.578647 -50.288156 -407.84906 0 568000 -407.84911 -407.84911 -21.615649 -3.9588102 -29.281123 -31.607015 -407.84911 0 568100 -407.84911 -407.84911 0.11683288 -0.53678184 1.8640896 -0.97680913 -407.84911 0 568200 -407.84911 -407.84911 0.35508797 0.22813591 0.16276192 0.6743661 -407.84911 0 568300 -407.84911 -407.84911 0.052480163 -0.073196124 0.08359468 0.14704193 -407.84911 0 568400 -407.84911 -407.84911 -2.1477636e-05 -5.7376012e-05 -1.4857178e-05 7.8002827e-06 -407.84911 0 568500 -407.84911 -407.84911 -3.594968e-07 1.3498494e-07 -1.7754779e-07 -1.0359275e-06 -407.84911 0 568600 -407.84911 -407.84911 1.9382601e-09 -8.6176661e-09 -4.6905855e-09 1.9123032e-08 -407.84911 0 568610 -407.84911 -407.84911 3.8983791e-09 4.6647756e-09 2.9343742e-09 4.0959876e-09 -407.84911 0 Loop time of 0.314314 on 1 procs for 717 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.848474776 -407.849110495 -407.849110495 Force two-norm initial, final = 0.985169 6.5027e-12 Force max component initial, final = 0.789703 3.99894e-12 Final line search alpha, max atom move = 1 3.99894e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25248 | 0.25248 | 0.25248 | 0.0 | 80.33 Neigh | 0.0086253 | 0.0086253 | 0.0086253 | 0.0 | 2.74 Comm | 0.013231 | 0.013231 | 0.013231 | 0.0 | 4.21 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.05 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.19 Other | | 0.03924 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 34 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 : 568610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568610 -407.81298 -407.81298 282.91648 1182.5548 -588.8117 255.00635 -407.81298 0 568700 -407.81419 -407.81419 -2.4566113 -2.1867535 -1.5513741 -3.6317062 -407.81419 0 568800 -407.8142 -407.8142 -2.5967329 -13.607334 5.8587151 -0.041579603 -407.8142 0 568900 -407.8142 -407.8142 0.086430346 -0.11133309 0.25990654 0.11071759 -407.8142 0 569000 -407.8142 -407.8142 -0.034440313 -0.020390819 -0.23136653 0.14843641 -407.8142 0 569100 -407.8142 -407.8142 -0.0018830699 -0.023575818 -0.0010742489 0.019000858 -407.8142 0 569200 -407.8142 -407.8142 8.8678942e-05 0.00012554347 0.00034365548 -0.00020316212 -407.8142 0 569284 -407.8142 -407.8142 -4.5156946e-05 -0.0001487012 -0.00020913889 0.00022236925 -407.8142 0 Loop time of 0.312171 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.812977516 -407.814197167 -407.814197167 Force two-norm initial, final = 1.15899 3.73699e-07 Force max component initial, final = 1.01446 1.90795e-07 Final line search alpha, max atom move = 1 1.90795e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24362 | 0.24362 | 0.24362 | 0.0 | 78.04 Neigh | 0.016867 | 0.016867 | 0.016867 | 0.0 | 5.40 Comm | 0.0133 | 0.0133 | 0.0133 | 0.0 | 4.26 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.20 Other | | 0.03767 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569284 -407.76109 -407.76109 307.3351 1004.3678 -505.53809 423.17557 -407.76109 0 569300 -407.76265 -407.76265 -16.119419 -13.759817 -24.150758 -10.447684 -407.76265 0 569400 -407.76276 -407.76276 -4.3564579 -7.0348057 -4.0325978 -2.0019703 -407.76276 0 569500 -407.76276 -407.76276 1.3585987 1.8018855 0.53899367 1.7349169 -407.76276 0 569600 -407.76276 -407.76276 0.010811508 -0.013223065 0.057694584 -0.012036995 -407.76276 0 569606 -407.76276 -407.76276 0.017592157 -0.049183068 0.067426694 0.034532845 -407.76276 0 Loop time of 0.150588 on 1 procs for 322 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.761086597 -407.762759315 -407.762759315 Force two-norm initial, final = 1.04056 7.83748e-05 Force max component initial, final = 0.861761 5.78983e-05 Final line search alpha, max atom move = 1 5.78983e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11387 | 0.11387 | 0.11387 | 0.0 | 75.61 Neigh | 0.012599 | 0.012599 | 0.012599 | 0.0 | 8.37 Comm | 0.006423 | 0.006423 | 0.006423 | 0.0 | 4.27 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.05 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.17 Other | | 0.01736 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569606 -407.70604 -407.70604 98.653822 377.97925 -430.34457 348.32679 -407.70604 0 569700 -407.70709 -407.70709 9.112028 5.475449 7.4139041 14.446731 -407.70709 0 569800 -407.7071 -407.7071 1.5707651 1.9053711 1.8287762 0.97814807 -407.7071 0 569900 -407.7071 -407.7071 0.5438974 0.98500498 0.45086258 0.19582465 -407.7071 0 570000 -407.7071 -407.7071 -0.6115329 -0.74454207 -0.3879261 -0.70213051 -407.7071 0 570100 -407.7071 -407.7071 0.00039906395 -0.015644057 0.0062602311 0.010581018 -407.7071 0 570200 -407.7071 -407.7071 2.1194049e-05 2.6702007e-05 2.0693979e-05 1.6186162e-05 -407.7071 0 570219 -407.7071 -407.7071 -4.113786e-07 -2.4210946e-06 9.0372738e-08 1.0965861e-06 -407.7071 0 Loop time of 0.279733 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.706044218 -407.707100301 -407.707100301 Force two-norm initial, final = 0.588619 1.43804e-08 Force max component initial, final = 0.369328 3.96631e-09 Final line search alpha, max atom move = 1 3.96631e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22225 | 0.22225 | 0.22225 | 0.0 | 79.45 Neigh | 0.010747 | 0.010747 | 0.010747 | 0.0 | 3.84 Comm | 0.011522 | 0.011522 | 0.011522 | 0.0 | 4.12 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.04 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.18 Other | | 0.03461 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570219 -407.64145 -407.64145 -187.52072 -435.93704 -330.70787 204.08274 -407.64145 0 570300 -407.6419 -407.6419 7.7105139 18.04256 -1.2327068 6.3216882 -407.6419 0 570400 -407.6419 -407.6419 -0.15329048 -0.061501084 -0.228785 -0.16958536 -407.6419 0 570500 -407.6419 -407.6419 0.058907987 -0.055669641 0.23205639 0.00033720871 -407.6419 0 570600 -407.6419 -407.6419 0.069354681 -0.078649928 0.18242576 0.10428821 -407.6419 0 570700 -407.6419 -407.6419 -0.0011336365 0.00071377357 -0.00075238817 -0.0033622948 -407.6419 0 570745 -407.6419 -407.6419 6.111334e-06 -0.00011564469 0.00015935896 -2.5380262e-05 -407.6419 0 Loop time of 0.234811 on 1 procs for 526 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.641454064 -407.641902505 -407.641902505 Force two-norm initial, final = 0.508433 1.78432e-07 Force max component initial, final = 0.374161 1.3677e-07 Final line search alpha, max atom move = 1 1.3677e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18737 | 0.18737 | 0.18737 | 0.0 | 79.80 Neigh | 0.0084014 | 0.0084014 | 0.0084014 | 0.0 | 3.58 Comm | 0.0096693 | 0.0096693 | 0.0096693 | 0.0 | 4.12 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.17 Other | | 0.02889 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 570745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570745 -407.55091 -407.55091 -417.7623 -1102.0001 -283.16926 131.88243 -407.55091 0 570800 -407.55137 -407.55137 -0.89406921 0.057222088 -2.3344695 -0.40496026 -407.55137 0 570900 -407.55137 -407.55137 0.0034222523 0.042837435 -0.062255166 0.029684488 -407.55137 0 571000 -407.55137 -407.55137 0.032260724 0.051305988 0.02006091 0.025415273 -407.55137 0 571100 -407.55137 -407.55137 5.1879298e-05 5.2388704e-05 4.716033e-05 5.608886e-05 -407.55137 0 571124 -407.55137 -407.55137 -7.3480342e-07 -5.016369e-05 -6.4088661e-05 0.00011204794 -407.55137 0 Loop time of 0.173112 on 1 procs for 379 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.550909284 -407.551369728 -407.551369728 Force two-norm initial, final = 0.984837 1.19923e-07 Force max component initial, final = 0.945712 9.61088e-08 Final line search alpha, max atom move = 1 9.61088e-08 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13754 | 0.13754 | 0.13754 | 0.0 | 79.45 Neigh | 0.0060484 | 0.0060484 | 0.0060484 | 0.0 | 3.49 Comm | 0.0072501 | 0.0072501 | 0.0072501 | 0.0 | 4.19 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.05 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.17 Other | | 0.02189 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 571124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571124 -407.43738 -407.43738 -547.61617 -1441.2814 -330.55297 128.98582 -407.43738 0 571200 -407.438 -407.438 1.1573072 -0.14721407 1.8952345 1.7239012 -407.438 0 571300 -407.438 -407.438 0.0067587796 0.030107156 0.33372614 -0.34355696 -407.438 0 571400 -407.438 -407.438 0.0028248534 0.0048484149 0.047592294 -0.043966148 -407.438 0 571500 -407.438 -407.438 -8.8711872e-05 -0.018000695 0.012298161 0.0054363986 -407.438 0 571600 -407.438 -407.438 -0.004873857 -0.004802965 -0.0042965314 -0.0055220746 -407.438 0 571700 -407.438 -407.438 3.10138e-06 1.5838239e-07 6.5643489e-06 2.5814087e-06 -407.438 0 571800 -407.438 -407.438 1.056519e-08 -4.4329171e-07 3.6171173e-07 1.1327555e-07 -407.438 0 571843 -407.438 -407.438 3.2524704e-07 1.5021077e-07 3.870967e-07 4.3843366e-07 -407.438 0 Loop time of 0.319049 on 1 procs for 719 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.437377212 -407.438001403 -407.438001403 Force two-norm initial, final = 1.27468 5.19729e-10 Force max component initial, final = 1.23652 3.75909e-10 Final line search alpha, max atom move = 1 3.75909e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25646 | 0.25646 | 0.25646 | 0.0 | 80.38 Neigh | 0.0084665 | 0.0084665 | 0.0084665 | 0.0 | 2.65 Comm | 0.013118 | 0.013118 | 0.013118 | 0.0 | 4.11 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.04 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.18 Other | | 0.0403 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 571843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571843 -407.40649 -407.40649 -109.20308 -89.050356 -351.89081 113.33194 -407.40649 0 571900 -407.40656 -407.40656 1.2702163 1.3350999 1.1156612 1.3598879 -407.40656 0 572000 -407.40656 -407.40656 0.056328678 0.27521367 0.041240559 -0.1474682 -407.40656 0 572100 -407.40656 -407.40656 -0.073597991 -0.25696849 0.074327179 -0.038152663 -407.40656 0 572200 -407.40656 -407.40656 -0.002747678 -0.01161933 0.00850246 -0.0051261642 -407.40656 0 572300 -407.40656 -407.40656 -7.0009214e-05 -6.7122449e-05 -7.5266008e-05 -6.7639186e-05 -407.40656 0 572400 -407.40656 -407.40656 -2.7316886e-09 9.8887481e-10 2.5640576e-09 -1.1747998e-08 -407.40656 0 572425 -407.40656 -407.40656 5.1053114e-09 9.5741517e-09 4.4579795e-09 1.2838028e-09 -407.40656 0 Loop time of 0.255271 on 1 procs for 582 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.406488341 -407.406559865 -407.406559865 Force two-norm initial, final = 0.32706 1.06831e-11 Force max component initial, final = 0.301788 8.21024e-12 Final line search alpha, max atom move = 1 8.21024e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20584 | 0.20584 | 0.20584 | 0.0 | 80.63 Neigh | 0.0063257 | 0.0063257 | 0.0063257 | 0.0 | 2.48 Comm | 0.010521 | 0.010521 | 0.010521 | 0.0 | 4.12 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.18 Other | | 0.03202 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 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 : 572425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572425 -407.28292 -407.28292 -510.29573 -1474.7481 -308.65766 252.51858 -407.28292 0 572500 -407.2839 -407.2839 -14.243207 -3.1738553 -28.28013 -11.275636 -407.2839 0 572600 -407.28391 -407.28391 -0.9547274 -0.81358396 -0.76482533 -1.2857729 -407.28391 0 572700 -407.28391 -407.28391 -0.012034308 -0.17671655 0.035585299 0.10502832 -407.28391 0 572800 -407.28391 -407.28391 -0.00073756822 0.0075131491 -0.0037096815 -0.0060161722 -407.28391 0 572900 -407.28391 -407.28391 -1.6794823e-07 -6.4628526e-07 -3.6796936e-08 1.7923751e-07 -407.28391 0 572906 -407.28391 -407.28391 -1.6968288e-06 -1.5598882e-06 -1.8335446e-06 -1.6970536e-06 -407.28391 0 Loop time of 0.231296 on 1 procs for 481 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.282922181 -407.283910578 -407.283910578 Force two-norm initial, final = 1.3134 3.29976e-09 Force max component initial, final = 1.26468 1.57161e-09 Final line search alpha, max atom move = 1 1.57161e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17946 | 0.17946 | 0.17946 | 0.0 | 77.59 Neigh | 0.013417 | 0.013417 | 0.013417 | 0.0 | 5.80 Comm | 0.0098038 | 0.0098038 | 0.0098038 | 0.0 | 4.24 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.18 Other | | 0.02812 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572906 -407.17025 -407.17025 -268.02883 -1054.6586 -228.67096 479.24304 -407.17025 0 573000 -407.17166 -407.17166 -5.2612354 5.7484937 -6.1268373 -15.405363 -407.17166 0 573100 -407.17168 -407.17168 -0.81325843 -3.454374 -1.739121 2.7537197 -407.17168 0 573200 -407.17168 -407.17168 -0.76373803 -0.4759394 -1.2950889 -0.52018578 -407.17168 0 573300 -407.17168 -407.17168 -0.089236657 -0.17727426 -0.4914933 0.4010576 -407.17168 0 573400 -407.17168 -407.17168 0.00122771 -0.0010694109 0.0018928432 0.0028596978 -407.17168 0 573500 -407.17168 -407.17168 -0.0001255973 -6.2376014e-05 -0.00032869267 1.4276789e-05 -407.17168 0 573600 -407.17168 -407.17168 -3.1660559e-06 -6.7012524e-06 6.2511137e-06 -9.0480289e-06 -407.17168 0 573700 -407.17168 -407.17168 -9.8688304e-10 -7.4882211e-09 -4.7754579e-09 9.3030298e-09 -407.17168 0 573782 -407.17168 -407.17168 5.6346982e-10 3.5137889e-09 -9.7551064e-09 7.931727e-09 -407.17168 0 Loop time of 0.425143 on 1 procs for 876 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.170252397 -407.17168137 -407.17168137 Force two-norm initial, final = 1.02196 1.13591e-11 Force max component initial, final = 0.90414 8.36088e-12 Final line search alpha, max atom move = 1 8.36088e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33017 | 0.33017 | 0.33017 | 0.0 | 77.66 Neigh | 0.023561 | 0.023561 | 0.023561 | 0.0 | 5.54 Comm | 0.018292 | 0.018292 | 0.018292 | 0.0 | 4.30 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.19 Other | | 0.05216 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 86 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573782 -407.07191 -407.07191 -90.393489 -716.15764 -163.43084 608.40801 -407.07191 0 573800 -407.07348 -407.07348 103.83857 108.10648 83.444786 119.96444 -407.07348 0 573900 -407.0737 -407.0737 1.7090273 1.1310756 -2.0954384 6.0914445 -407.0737 0 574000 -407.07371 -407.07371 0.75268038 1.5507651 0.14407377 0.56320229 -407.07371 0 574100 -407.07371 -407.07371 0.54247072 0.73151014 0.42211883 0.47378319 -407.07371 0 574200 -407.07371 -407.07371 0.26349249 -0.1819457 0.4389138 0.53350938 -407.07371 0 574300 -407.07371 -407.07371 -0.0014635055 0.050588222 0.037446192 -0.09242493 -407.07371 0 574400 -407.07371 -407.07371 0.0048755173 0.0093147856 0.0035325079 0.0017792584 -407.07371 0 574500 -407.07371 -407.07371 9.6161642e-05 0.00063451412 0.00063807416 -0.00098410335 -407.07371 0 574560 -407.07371 -407.07371 -1.8009292e-09 -7.326663e-07 6.5459531e-07 7.2668203e-08 -407.07371 0 Loop time of 0.376939 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.071909469 -407.073706662 -407.073706662 Force two-norm initial, final = 0.83454 9.31105e-10 Force max component initial, final = 0.613871 6.2827e-10 Final line search alpha, max atom move = 1 6.2827e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30105 | 0.30105 | 0.30105 | 0.0 | 79.87 Neigh | 0.01283 | 0.01283 | 0.01283 | 0.0 | 3.40 Comm | 0.015209 | 0.015209 | 0.015209 | 0.0 | 4.03 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.04 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.18 Other | | 0.04704 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574560 -406.98956 -406.98956 7.5072053 -505.73844 -114.31384 642.5739 -406.98956 0 574600 -406.99132 -406.99132 -2.4646074 -7.4615651 -5.4735386 5.5412816 -406.99132 0 574700 -406.9914 -406.9914 -1.7463693 -6.7198288 -1.8348432 3.3155641 -406.9914 0 574800 -406.99141 -406.99141 -1.0878301 -0.79778662 -1.3104736 -1.1552301 -406.99141 0 574900 -406.99141 -406.99141 -0.49712022 -0.39268574 -0.25771676 -0.84095815 -406.99141 0 575000 -406.99141 -406.99141 0.66137364 0.60964925 0.66206072 0.71241095 -406.99141 0 575100 -406.99141 -406.99141 -0.01960788 0.031632018 0.017914002 -0.10836966 -406.99141 0 575179 -406.99141 -406.99141 -0.076972136 -0.063211827 -0.051038971 -0.11666561 -406.99141 0 Loop time of 0.284472 on 1 procs for 619 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.989564674 -406.991405739 -406.991405739 Force two-norm initial, final = 0.72827 0.000141633 Force max component initial, final = 0.550802 9.99816e-05 Final line search alpha, max atom move = 1 9.99816e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22139 | 0.22139 | 0.22139 | 0.0 | 77.83 Neigh | 0.016504 | 0.016504 | 0.016504 | 0.0 | 5.80 Comm | 0.011765 | 0.011765 | 0.011765 | 0.0 | 4.14 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.04 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.18 Other | | 0.0342 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575179 -406.9247 -406.9247 67.073586 -332.72838 -72.587684 606.53682 -406.9247 0 575200 -406.92614 -406.92614 -40.62718 -51.974423 39.857466 -109.76458 -406.92614 0 575300 -406.92631 -406.92631 14.040957 18.591933 13.889624 9.6413138 -406.92631 0 575400 -406.92631 -406.92631 1.837395 2.8858577 -1.4159618 4.0422892 -406.92631 0 575500 -406.92631 -406.92631 -0.016086915 -0.040247621 0.0020761368 -0.010089261 -406.92631 0 575600 -406.92631 -406.92631 -0.00025829918 -0.0005483076 3.93987e-05 -0.00026598864 -406.92631 0 575700 -406.92631 -406.92631 2.9249179e-05 -0.00011423845 3.4387378e-05 0.00016759861 -406.92631 0 575800 -406.92631 -406.92631 6.2201722e-06 -6.8755056e-06 -1.5413821e-05 4.0949843e-05 -406.92631 0 575900 -406.92631 -406.92631 -2.3149149e-06 -2.6421762e-06 -3.9541947e-06 -3.4837388e-07 -406.92631 0 575962 -406.92631 -406.92631 -1.1636046e-08 -3.0748209e-07 2.4802787e-07 2.4546083e-08 -406.92631 0 Loop time of 0.387244 on 1 procs for 783 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.92470481 -406.926314483 -406.926314483 Force two-norm initial, final = 0.61776 3.48217e-10 Force max component initial, final = 0.519954 2.63666e-10 Final line search alpha, max atom move = 1 2.63666e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30578 | 0.30578 | 0.30578 | 0.0 | 78.96 Neigh | 0.018149 | 0.018149 | 0.018149 | 0.0 | 4.69 Comm | 0.015723 | 0.015723 | 0.015723 | 0.0 | 4.06 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.04 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.18 Other | | 0.04674 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575962 -406.87861 -406.87861 88.983242 -197.34713 -41.113748 505.41061 -406.87861 0 576000 -406.87966 -406.87966 -13.176191 -1.7105895 -32.415648 -5.4023359 -406.87966 0 576100 -406.87973 -406.87973 1.04714 1.06991 1.0380435 1.0334666 -406.87973 0 576200 -406.87973 -406.87973 1.4797091 1.97949 1.2104947 1.2491426 -406.87973 0 576300 -406.87973 -406.87973 0.039526888 0.2947964 -0.16317335 -0.013042387 -406.87973 0 576400 -406.87973 -406.87973 0.21329184 0.11935115 0.11266188 0.40786248 -406.87973 0 576500 -406.87973 -406.87973 0.014159768 -0.018949727 -0.033836968 0.095265999 -406.87973 0 576600 -406.87973 -406.87973 -0.079617005 -0.16013046 -0.024522306 -0.054198253 -406.87973 0 576700 -406.87973 -406.87973 0.042486701 0.11615034 0.079433205 -0.068123439 -406.87973 0 576800 -406.87973 -406.87973 0.00027316329 0.001282607 -0.0013280619 0.00086494482 -406.87973 0 576900 -406.87973 -406.87973 7.9183648e-06 -8.2819958e-07 2.5189523e-05 -6.062294e-07 -406.87973 0 576949 -406.87973 -406.87973 -9.2692836e-06 -1.0282106e-05 -8.821274e-06 -8.7044709e-06 -406.87973 0 Loop time of 0.456899 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.87860871 -406.879734058 -406.879734058 Force two-norm initial, final = 0.485724 1.70726e-08 Force max component initial, final = 0.433316 8.81737e-09 Final line search alpha, max atom move = 1 8.81737e-09 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3679 | 0.3679 | 0.3679 | 0.0 | 80.52 Neigh | 0.013762 | 0.013762 | 0.013762 | 0.0 | 3.01 Comm | 0.018515 | 0.018515 | 0.018515 | 0.0 | 4.05 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.04 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.18 Other | | 0.0557 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576949 -406.85056 -406.85056 77.26222 -99.243255 -18.583236 349.61315 -406.85056 0 577000 -406.85109 -406.85109 3.6013058 5.3116979 1.7347242 3.7574953 -406.85109 0 577100 -406.85111 -406.85111 0.89832979 -1.3508806 2.785485 1.260385 -406.85111 0 577200 -406.85111 -406.85111 0.33726763 0.66263752 0.8186761 -0.46951073 -406.85111 0 577300 -406.85111 -406.85111 0.037482651 -0.061808186 -0.066501227 0.24075737 -406.85111 0 577400 -406.85111 -406.85111 -0.0063029682 0.074619251 -0.04973505 -0.043793105 -406.85111 0 577403 -406.85111 -406.85111 0.0058667624 0.015658307 -0.0056782168 0.0076201972 -406.85111 0 Loop time of 0.216382 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.850558234 -406.851112586 -406.851112586 Force two-norm initial, final = 0.326296 2.11712e-05 Force max component initial, final = 0.299779 1.34283e-05 Final line search alpha, max atom move = 1 1.34283e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17194 | 0.17194 | 0.17194 | 0.0 | 79.46 Neigh | 0.0090749 | 0.0090749 | 0.0090749 | 0.0 | 4.19 Comm | 0.008925 | 0.008925 | 0.008925 | 0.0 | 4.12 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.05 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.19 Other | | 0.02593 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577403 -406.83848 -406.83848 43.180186 -33.279374 -4.0781537 166.89808 -406.83848 0 577500 -406.83864 -406.83864 9.8261697 10.613377 9.1336612 9.7314709 -406.83864 0 577600 -406.83864 -406.83864 0.81910491 2.1474024 0.087356756 0.22255555 -406.83864 0 577700 -406.83864 -406.83864 0.40283703 0.61993491 -0.22761982 0.816196 -406.83864 0 577800 -406.83864 -406.83864 0.022269222 -0.036658726 -0.045373762 0.14884016 -406.83864 0 577900 -406.83864 -406.83864 0.0092460118 0.016000409 0.0052816753 0.006455951 -406.83864 0 578000 -406.83864 -406.83864 -2.4011151e-05 -5.7189243e-05 0.00018404578 -0.00019888999 -406.83864 0 578100 -406.83864 -406.83864 -2.5406672e-06 -1.3712918e-05 2.2798091e-06 3.8111069e-06 -406.83864 0 578175 -406.83864 -406.83864 -1.6912197e-07 -1.4726866e-07 -1.4995107e-07 -2.1014616e-07 -406.83864 0 Loop time of 0.351085 on 1 procs for 772 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.838476262 -406.838638983 -406.838638983 Force two-norm initial, final = 0.154919 3.24848e-10 Force max component initial, final = 0.143122 1.80206e-10 Final line search alpha, max atom move = 1 1.80206e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28317 | 0.28317 | 0.28317 | 0.0 | 80.65 Neigh | 0.0091414 | 0.0091414 | 0.0091414 | 0.0 | 2.60 Comm | 0.014506 | 0.014506 | 0.014506 | 0.0 | 4.13 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.04 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.19 Other | | 0.04347 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 578175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578175 -406.84109 -406.84109 -8.4857726 6.6630991 1.0300491 -33.150466 -406.84109 0 578200 -406.84115 -406.84115 4.3209712 1.9011248 26.392417 -15.330628 -406.84115 0 578300 -406.84116 -406.84116 -1.682518 -3.047681 -2.5359657 0.53609267 -406.84116 0 578400 -406.84116 -406.84116 0.80150432 -0.081410525 0.69048242 1.7954411 -406.84116 0 578500 -406.84116 -406.84116 0.2692547 0.44398641 -0.050237603 0.4140153 -406.84116 0 578600 -406.84116 -406.84116 0.0024318035 0.019977391 0.038443888 -0.051125868 -406.84116 0 578700 -406.84116 -406.84116 -3.858419e-05 6.6857062e-05 -8.4116266e-05 -9.8493366e-05 -406.84116 0 578701 -406.84116 -406.84116 0.00015553691 0.00030042559 -0.00078613847 0.00095232361 -406.84116 0 Loop time of 0.245544 on 1 procs for 526 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 = -406.841094168 -406.841157986 -406.841157986 Force two-norm initial, final = 0.0433084 1.10278e-06 Force max component initial, final = 0.0284292 8.16696e-07 Final line search alpha, max atom move = 1 8.16696e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19937 | 0.19937 | 0.19937 | 0.0 | 81.19 Neigh | 0.0056055 | 0.0056055 | 0.0056055 | 0.0 | 2.28 Comm | 0.0097821 | 0.0097821 | 0.0097821 | 0.0 | 3.98 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.05 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.18 Other | | 0.03025 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 578701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578701 -406.85868 -406.85868 -53.960583 53.426365 9.2972673 -224.60538 -406.85868 0 578800 -406.85894 -406.85894 0.94894483 0.86588465 0.60918872 1.3717611 -406.85894 0 578900 -406.85894 -406.85894 -0.53651291 0.37708027 -1.1962105 -0.79040847 -406.85894 0 579000 -406.85894 -406.85894 0.2298156 0.31682656 0.041341876 0.33127837 -406.85894 0 579100 -406.85894 -406.85894 0.017431517 0.24770104 -0.19290372 -0.0025027712 -406.85894 0 579200 -406.85894 -406.85894 0.00064058759 -0.00034616983 -0.0013741143 0.0036420469 -406.85894 0 579300 -406.85894 -406.85894 2.8366283e-05 2.5164209e-05 3.2457438e-05 2.7477202e-05 -406.85894 0 579362 -406.85894 -406.85894 -8.8071281e-07 -1.4467874e-06 -3.1585229e-06 1.9631718e-06 -406.85894 0 Loop time of 0.314645 on 1 procs for 661 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.858680222 -406.858938489 -406.858938489 Force two-norm initial, final = 0.208165 4.22972e-09 Force max component initial, final = 0.192615 2.7085e-09 Final line search alpha, max atom move = 1 2.7085e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25433 | 0.25433 | 0.25433 | 0.0 | 80.83 Neigh | 0.008321 | 0.008321 | 0.008321 | 0.0 | 2.64 Comm | 0.012683 | 0.012683 | 0.012683 | 0.0 | 4.03 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.04 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.18 Other | | 0.03862 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 579362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579362 -406.89276 -406.89276 -77.174889 130.00214 28.938469 -390.46528 -406.89276 0 579400 -406.89344 -406.89344 10.436158 65.62461 -4.9566798 -29.359457 -406.89344 0 579500 -406.89348 -406.89348 -3.2213672 -2.3251134 -3.4206397 -3.9183485 -406.89348 0 579600 -406.89348 -406.89348 -0.3263784 0.11060702 -0.69174368 -0.39799855 -406.89348 0 579700 -406.89348 -406.89348 -0.012642704 -0.13290211 0.140291 -0.045317007 -406.89348 0 579750 -406.89348 -406.89348 0.049223255 0.063956387 0.049192417 0.034520961 -406.89348 0 Loop time of 0.188325 on 1 procs for 388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.892760414 -406.893478658 -406.893478658 Force two-norm initial, final = 0.369053 8.23485e-05 Force max component initial, final = 0.33483 5.48342e-05 Final line search alpha, max atom move = 1 5.48342e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14442 | 0.14442 | 0.14442 | 0.0 | 76.69 Neigh | 0.014046 | 0.014046 | 0.014046 | 0.0 | 7.46 Comm | 0.0077853 | 0.0077853 | 0.0077853 | 0.0 | 4.13 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.17 Other | | 0.02166 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579750 -406.94513 -406.94513 -77.243011 236.63196 54.766768 -523.12776 -406.94513 0 579800 -406.94635 -406.94635 8.2223887 -6.2229722 3.9970444 26.893094 -406.94635 0 579900 -406.94639 -406.94639 -2.0785145 -4.0083817 -0.75954464 -1.4676171 -406.94639 0 580000 -406.9464 -406.9464 -0.37013765 -0.065864694 -0.84516325 -0.199385 -406.9464 0 580100 -406.9464 -406.9464 -0.0018769344 -0.0050824562 0.14537675 -0.1459251 -406.9464 0 580200 -406.9464 -406.9464 -0.13118391 -0.15185364 -0.10796076 -0.13373735 -406.9464 0 580300 -406.9464 -406.9464 -0.04247613 -0.051720905 -0.031270977 -0.044436508 -406.9464 0 580400 -406.9464 -406.9464 -0.00053523726 0.0033970293 0.0046747625 -0.0096775036 -406.9464 0 580500 -406.9464 -406.9464 0.0014937214 0.00057139758 0.00203894 0.0018708267 -406.9464 0 580600 -406.9464 -406.9464 -3.535711e-09 1.740615e-08 -2.4038761e-08 -3.9745223e-09 -406.9464 0 580700 -406.9464 -406.9464 1.1043499e-08 1.1371984e-08 -5.9145727e-09 2.7673087e-08 -406.9464 0 580733 -406.9464 -406.9464 2.0754979e-10 -9.5507129e-11 -1.9683947e-11 7.3784043e-10 -406.9464 0 Loop time of 0.46185 on 1 procs for 983 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.945134226 -406.946395136 -406.946395136 Force two-norm initial, final = 0.513611 1.31858e-12 Force max component initial, final = 0.448543 6.32706e-13 Final line search alpha, max atom move = 1 6.32706e-13 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37148 | 0.37148 | 0.37148 | 0.0 | 80.43 Neigh | 0.01492 | 0.01492 | 0.01492 | 0.0 | 3.23 Comm | 0.018672 | 0.018672 | 0.018672 | 0.0 | 4.04 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.04 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.18 Other | | 0.05579 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580733 -407.0159 -407.0159 -43.651844 378.85327 89.248378 -599.05718 -407.0159 0 580800 -407.01754 -407.01754 6.2065548 10.800781 2.170095 5.6487881 -407.01754 0 580900 -407.01757 -407.01757 -1.0688175 -2.1427021 -0.73618412 -0.32756616 -407.01757 0 581000 -407.01757 -407.01757 -0.025726101 -0.044225423 -0.10443162 0.071478736 -407.01757 0 581100 -407.01757 -407.01757 0.00030485615 0.004034541 0.000374018 -0.0034939906 -407.01757 0 581185 -407.01757 -407.01757 1.6122012e-06 -1.158157e-05 1.4874515e-05 1.5436588e-06 -407.01757 0 Loop time of 0.222029 on 1 procs for 452 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 = -407.01590282 -407.017570024 -407.017570024 Force two-norm initial, final = 0.632643 2.4411e-08 Force max component initial, final = 0.513582 1.27512e-08 Final line search alpha, max atom move = 1 1.27512e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17251 | 0.17251 | 0.17251 | 0.0 | 77.70 Neigh | 0.013667 | 0.013667 | 0.013667 | 0.0 | 6.16 Comm | 0.0091939 | 0.0091939 | 0.0091939 | 0.0 | 4.14 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.05 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.16 Other | | 0.02619 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581185 -407.10359 -407.10359 33.149623 570.49155 134.55222 -605.5949 -407.10359 0 581200 -407.10502 -407.10502 25.320886 13.32809 -0.080849091 62.715416 -407.10502 0 581300 -407.10536 -407.10536 0.49881987 2.0867899 -4.4405919 3.8502616 -407.10536 0 581400 -407.10537 -407.10537 -0.17330344 -0.86693391 0.65072447 -0.30370088 -407.10537 0 581500 -407.10537 -407.10537 0.16745302 -0.56643938 0.41482727 0.65397116 -407.10537 0 581600 -407.10537 -407.10537 -0.15070481 0.12135276 -0.4311892 -0.14227798 -407.10537 0 581700 -407.10537 -407.10537 -0.0051295131 -0.0075564136 -0.0060355397 -0.0017965861 -407.10537 0 581800 -407.10537 -407.10537 -0.013141169 -0.022806266 0.0031448806 -0.019762121 -407.10537 0 581900 -407.10537 -407.10537 -8.6780621e-06 0.0003737263 0.0004473127 -0.00084707319 -407.10537 0 582000 -407.10537 -407.10537 -9.5668825e-09 -2.9380153e-08 -3.0190505e-08 3.0870011e-08 -407.10537 0 582100 -407.10537 -407.10537 -1.9389773e-09 -1.2364144e-09 2.7736514e-09 -7.3541688e-09 -407.10537 0 582169 -407.10537 -407.10537 -2.4014119e-09 -2.4813896e-09 -1.8320256e-09 -2.8908204e-09 -407.10537 0 Loop time of 0.48779 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.103586348 -407.105369971 -407.105369971 Force two-norm initial, final = 0.740172 3.91542e-12 Force max component initial, final = 0.519129 2.4787e-12 Final line search alpha, max atom move = 1 2.4787e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38669 | 0.38669 | 0.38669 | 0.0 | 79.27 Neigh | 0.021223 | 0.021223 | 0.021223 | 0.0 | 4.35 Comm | 0.01981 | 0.01981 | 0.01981 | 0.0 | 4.06 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.04 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.19 Other | | 0.05899 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582169 -407.2069 -407.2069 144.9377 810.0461 186.55022 -561.78321 -407.2069 0 582200 -407.20848 -407.20848 -2.6767827 21.186597 2.9214029 -32.138348 -407.20848 0 582300 -407.20857 -407.20857 3.4350327 2.8384653 3.4178573 4.0487757 -407.20857 0 582400 -407.20858 -407.20858 0.25822908 0.59321118 -0.061838436 0.2433145 -407.20858 0 582500 -407.20858 -407.20858 -0.040000447 0.078612316 -0.0052864615 -0.1933272 -407.20858 0 582570 -407.20858 -407.20858 -0.0025491666 0.0039299491 -0.025982892 0.014405443 -407.20858 0 Loop time of 0.212843 on 1 procs for 401 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.206901895 -407.208577662 -407.208577662 Force two-norm initial, final = 0.873021 2.62769e-05 Force max component initial, final = 0.694346 2.2274e-05 Final line search alpha, max atom move = 1 2.2274e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15731 | 0.15731 | 0.15731 | 0.0 | 73.91 Neigh | 0.021053 | 0.021053 | 0.021053 | 0.0 | 9.89 Comm | 0.0093102 | 0.0093102 | 0.0093102 | 0.0 | 4.37 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.17 Other | | 0.02473 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582570 -407.32407 -407.32407 340.67361 1195.9044 258.08104 -431.96467 -407.32407 0 582600 -407.32529 -407.32529 -16.495736 -9.3640278 -18.297985 -21.825196 -407.32529 0 582700 -407.32537 -407.32537 2.2363995 1.7731278 6.8150384 -1.8789677 -407.32537 0 582800 -407.32537 -407.32537 2.7173153 1.5684522 -0.70745476 7.2909484 -407.32537 0 582900 -407.32537 -407.32537 -0.75165729 0.24712335 -1.1758359 -1.3262593 -407.32537 0 583000 -407.32537 -407.32537 0.0084270337 -0.0058816402 0.018456377 0.012706364 -407.32537 0 583100 -407.32537 -407.32537 1.5711308e-06 3.6262216e-05 -5.1212487e-05 1.9663663e-05 -407.32537 0 583200 -407.32537 -407.32537 8.3644039e-08 4.4093581e-06 -3.6277141e-06 -5.3071193e-07 -407.32537 0 583300 -407.32537 -407.32537 -7.0506158e-09 -1.9147107e-08 -9.1897432e-10 -1.0857662e-09 -407.32537 0 583361 -407.32537 -407.32537 2.392712e-08 3.5932668e-08 2.1097819e-08 1.4750872e-08 -407.32537 0 Loop time of 0.365132 on 1 procs for 791 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.324071729 -407.325373263 -407.325373263 Force two-norm initial, final = 1.11849 3.8229e-11 Force max component initial, final = 1.02511 3.07863e-11 Final line search alpha, max atom move = 1 3.07863e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29012 | 0.29012 | 0.29012 | 0.0 | 79.46 Neigh | 0.013995 | 0.013995 | 0.013995 | 0.0 | 3.83 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 4.13 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.04 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.20 Other | | 0.04503 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583361 -407.44928 -407.44928 541.20029 1569.7746 321.05856 -267.23232 -407.44928 0 583400 -407.45019 -407.45019 7.4940395 -5.9527545 -11.430447 39.86532 -407.45019 0 583500 -407.45023 -407.45023 -7.0540712 -11.071588 0.97479282 -11.065418 -407.45023 0 583600 -407.45023 -407.45023 5.5021844 6.6296192 3.824989 6.0519448 -407.45023 0 583700 -407.45023 -407.45023 0.052916889 0.070939421 0.051672905 0.03613834 -407.45023 0 583800 -407.45023 -407.45023 0.0037736325 0.013347625 0.010161826 -0.012188554 -407.45023 0 583900 -407.45023 -407.45023 -4.2008939e-05 -0.00017096985 0.00016779217 -0.00012284914 -407.45023 0 584000 -407.45023 -407.45023 -5.1844318e-07 -4.1830315e-07 -2.8296596e-07 -8.5406042e-07 -407.45023 0 584100 -407.45023 -407.45023 -3.4297196e-08 -4.0085067e-08 -4.3130808e-08 -1.9675713e-08 -407.45023 0 584123 -407.45023 -407.45023 7.1732265e-09 9.9059443e-09 5.3278548e-09 6.2858803e-09 -407.45023 0 Loop time of 0.356498 on 1 procs for 762 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 = -407.449278497 -407.450234572 -407.450234572 Force two-norm initial, final = 1.39469 1.12298e-11 Force max component initial, final = 1.34582 8.48839e-12 Final line search alpha, max atom move = 1 8.48839e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26374 | 0.26374 | 0.26374 | 0.0 | 73.98 Neigh | 0.036002 | 0.036002 | 0.036002 | 0.0 | 10.10 Comm | 0.015878 | 0.015878 | 0.015878 | 0.0 | 4.45 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.04 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.17 Other | | 0.04014 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 140 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584123 -407.56836 -407.56836 559.9926 1577.313 308.64364 -205.97884 -407.56836 0 584200 -407.56914 -407.56914 -18.503577 -27.879717 -15.306356 -12.324659 -407.56914 0 584300 -407.56915 -407.56915 -0.57329012 0.31951456 -0.46658624 -1.5727987 -407.56915 0 584400 -407.56915 -407.56915 -0.028612446 -0.0032856686 -0.031104145 -0.051447526 -407.56915 0 584500 -407.56915 -407.56915 0.088085066 0.06940054 0.21818705 -0.023332392 -407.56915 0 584600 -407.56915 -407.56915 0.0036404955 0.0040391261 0.003779783 0.0031025773 -407.56915 0 584700 -407.56915 -407.56915 3.103957e-08 8.7447315e-08 -9.6424945e-07 9.6992085e-07 -407.56915 0 584800 -407.56915 -407.56915 -5.1255901e-09 -4.4355531e-08 6.112895e-08 -3.2150189e-08 -407.56915 0 584840 -407.56915 -407.56915 3.5972479e-09 1.1808977e-09 5.0911919e-09 4.519654e-09 -407.56915 0 Loop time of 0.312565 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.568360677 -407.569147446 -407.569147446 Force two-norm initial, final = 1.39073 8.29032e-12 Force max component initial, final = 1.35276 4.36879e-12 Final line search alpha, max atom move = 1 4.36879e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25212 | 0.25212 | 0.25212 | 0.0 | 80.66 Neigh | 0.0081189 | 0.0081189 | 0.0081189 | 0.0 | 2.60 Comm | 0.012856 | 0.012856 | 0.012856 | 0.0 | 4.11 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.04 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.19 Other | | 0.03874 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 584840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584840 -407.66534 -407.66534 306.77413 975.10469 269.39061 -324.17291 -407.66534 0 584900 -407.66615 -407.66615 -6.6498564 -6.0942178 -11.718712 -2.1366394 -407.66615 0 585000 -407.66617 -407.66617 0.74464126 0.43479223 -1.6238317 3.4229632 -407.66617 0 585100 -407.66617 -407.66617 1.5367437 1.5598221 1.6501865 1.4002223 -407.66617 0 585200 -407.66617 -407.66617 -0.099930066 -0.13647079 -0.14490824 -0.018411166 -407.66617 0 585300 -407.66617 -407.66617 0.0014375409 0.0023866467 0.0019767847 -5.0808718e-05 -407.66617 0 585371 -407.66617 -407.66617 -0.00046371003 -0.00052427059 -0.00041784181 -0.00044901768 -407.66617 0 Loop time of 0.23589 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.665344188 -407.666173462 -407.666173462 Force two-norm initial, final = 0.915765 7.33995e-07 Force max component initial, final = 0.8366 4.49644e-07 Final line search alpha, max atom move = 1 4.49644e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18577 | 0.18577 | 0.18577 | 0.0 | 78.75 Neigh | 0.011915 | 0.011915 | 0.011915 | 0.0 | 5.05 Comm | 0.0097356 | 0.0097356 | 0.0097356 | 0.0 | 4.13 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.04 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.17 Other | | 0.02798 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585371 -407.74322 -407.74322 -58.553212 42.561419 313.98767 -532.20872 -407.74322 0 585400 -407.74473 -407.74473 -58.4136 -103.27497 58.002713 -129.96854 -407.74473 0 585500 -407.74488 -407.74488 10.886888 4.9917108 26.283199 1.3857529 -407.74488 0 585600 -407.74489 -407.74489 2.2438584 4.8726894 5.2393836 -3.3804979 -407.74489 0 585700 -407.74489 -407.74489 -1.1696429 -0.75822478 -1.5651725 -1.1855315 -407.74489 0 585800 -407.74489 -407.74489 0.014963121 0.23542337 -0.0052534863 -0.18528052 -407.74489 0 585900 -407.74489 -407.74489 -0.025793733 -0.044166001 0.081100233 -0.11431543 -407.74489 0 586000 -407.74489 -407.74489 -0.013097349 -0.064590836 -0.0076713098 0.032970099 -407.74489 0 586100 -407.74489 -407.74489 0.12576946 0.19751701 0.068218241 0.11157312 -407.74489 0 586200 -407.74489 -407.74489 0.0012744598 0.0003003676 0.0047202643 -0.0011972527 -407.74489 0 586241 -407.74489 -407.74489 -0.00046285703 -0.00087538182 0.00045247591 -0.00096566518 -407.74489 0 Loop time of 0.378354 on 1 procs for 870 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.743219458 -407.744892076 -407.744892076 Force two-norm initial, final = 0.551396 1.20736e-06 Force max component initial, final = 0.456704 8.28835e-07 Final line search alpha, max atom move = 1 8.28835e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30316 | 0.30316 | 0.30316 | 0.0 | 80.13 Neigh | 0.014263 | 0.014263 | 0.014263 | 0.0 | 3.77 Comm | 0.01534 | 0.01534 | 0.01534 | 0.0 | 4.05 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.16 Other | | 0.04482 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586241 -407.81514 -407.81514 -378.05098 -812.1627 396.13705 -718.12729 -407.81514 0 586300 -407.81799 -407.81799 -20.162037 -25.78735 -12.70974 -21.989022 -407.81799 0 586400 -407.81807 -407.81807 3.8029712 17.759963 -7.3334487 0.98239911 -407.81807 0 586500 -407.81808 -407.81808 -0.97976293 -1.6228804 -1.7240483 0.40763992 -407.81808 0 586600 -407.81808 -407.81808 -1.0591722 -1.3753603 -0.93621929 -0.86593698 -407.81808 0 586700 -407.81808 -407.81808 -0.11373749 -0.39423495 -0.26131175 0.31433424 -407.81808 0 586800 -407.81808 -407.81808 0.092641256 0.14142769 -0.58075949 0.71725557 -407.81808 0 586900 -407.81808 -407.81808 0.01556574 -0.05102847 -0.014543766 0.11226946 -407.81808 0 587000 -407.81808 -407.81808 -0.056742367 -0.12776773 -0.11540707 0.072947693 -407.81808 0 587100 -407.81808 -407.81808 -0.0038201153 -0.0048386797 -0.0025563636 -0.0040653027 -407.81808 0 587200 -407.81808 -407.81808 -0.0057684837 -0.005019355 -0.0063820335 -0.0059040626 -407.81808 0 587300 -407.81808 -407.81808 2.4093522e-05 0.00010895332 0.00012899986 -0.00016567261 -407.81808 0 587400 -407.81808 -407.81808 -9.2790868e-07 -7.8904581e-07 -1.0986436e-06 -8.9603659e-07 -407.81808 0 587500 -407.81808 -407.81808 -8.0975493e-09 -5.8793591e-09 -3.1197212e-09 -1.5293568e-08 -407.81808 0 587542 -407.81808 -407.81808 -1.1099255e-08 -1.2471303e-08 -9.0655633e-10 -1.9919907e-08 -407.81808 0 Loop time of 0.575083 on 1 procs for 1301 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.815143486 -407.818082198 -407.818082198 Force two-norm initial, final = 1.00882 2.10654e-11 Force max component initial, final = 0.696886 1.70921e-11 Final line search alpha, max atom move = 1 1.70921e-11 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46087 | 0.46087 | 0.46087 | 0.0 | 80.14 Neigh | 0.018816 | 0.018816 | 0.018816 | 0.0 | 3.27 Comm | 0.023495 | 0.023495 | 0.023495 | 0.0 | 4.09 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.04 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.18 Other | | 0.07063 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587542 -407.87802 -407.87802 -522.97073 -1301.1886 465.22164 -732.94527 -407.87802 0 587600 -407.88105 -407.88105 -9.4975147 -25.730562 3.0047783 -5.7667604 -407.88105 0 587700 -407.88113 -407.88113 0.65595344 0.70183699 0.53420843 0.7318149 -407.88113 0 587800 -407.88113 -407.88113 -0.042737555 -0.017414018 -1.4859629 1.3751642 -407.88113 0 587900 -407.88113 -407.88113 0.0021868874 0.025595493 0.018348645 -0.037383476 -407.88113 0 588000 -407.88113 -407.88113 0.011047271 0.017826524 0.017409154 -0.0020938645 -407.88113 0 588100 -407.88113 -407.88113 0.0012206915 0.0017742525 0.0027490896 -0.00086126773 -407.88113 0 588168 -407.88113 -407.88113 0.0040634958 -0.013132831 -0.0071098971 0.032433216 -407.88113 0 Loop time of 0.279268 on 1 procs for 626 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.878024051 -407.881132618 -407.881132618 Force two-norm initial, final = 1.35563 3.12301e-05 Force max component initial, final = 1.11618 2.78177e-05 Final line search alpha, max atom move = 1 2.78177e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21747 | 0.21747 | 0.21747 | 0.0 | 77.87 Neigh | 0.01695 | 0.01695 | 0.01695 | 0.0 | 6.07 Comm | 0.011552 | 0.011552 | 0.011552 | 0.0 | 4.14 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.17 Other | | 0.03272 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 588168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588168 -407.91771 -407.91771 -364.8966 -1244.7518 589.1829 -439.12085 -407.91771 0 588200 -407.91941 -407.91941 54.751433 103.13151 43.358312 17.764471 -407.91941 0 588300 -407.91951 -407.91951 -4.3647109 1.9008486 -3.6039182 -11.391063 -407.91951 0 588400 -407.91951 -407.91951 -0.0034929696 1.9373303 -3.2864253 1.3386161 -407.91951 0 588500 -407.91951 -407.91951 -0.19633078 0.11165371 -0.36113059 -0.33951545 -407.91951 0 588553 -407.91951 -407.91951 -0.047414925 -0.063927423 -0.026309927 -0.052007424 -407.91951 0 Loop time of 0.169956 on 1 procs for 385 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.917707327 -407.919513135 -407.919513135 Force two-norm initial, final = 1.24686 8.43219e-05 Force max component initial, final = 1.06739 5.48498e-05 Final line search alpha, max atom move = 1 5.48498e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13142 | 0.13142 | 0.13142 | 0.0 | 77.32 Neigh | 0.011362 | 0.011362 | 0.011362 | 0.0 | 6.69 Comm | 0.0072107 | 0.0072107 | 0.0072107 | 0.0 | 4.24 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.04 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.16 Other | | 0.01963 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588553 -407.92634 -407.92634 -7.1996859 -790.85164 740.44926 28.803327 -407.92634 0 588600 -407.92705 -407.92705 -30.202085 -8.6443719 -55.102392 -26.85949 -407.92705 0 588700 -407.92706 -407.92706 1.9838618 7.5036874 0.21679719 -1.7688992 -407.92706 0 588800 -407.92707 -407.92707 0.38262704 2.7090798 -1.3902386 -0.17096009 -407.92707 0 588900 -407.92707 -407.92707 0.094920243 0.038584252 0.12378262 0.12239386 -407.92707 0 589000 -407.92707 -407.92707 0.0092758065 0.01312009 -0.0032118374 0.017919167 -407.92707 0 589059 -407.92707 -407.92707 -0.0033695714 -0.001930099 -0.0075376924 -0.00064092297 -407.92707 0 Loop time of 0.208699 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.92633696 -407.927068257 -407.927068257 Force two-norm initial, final = 0.932158 6.69865e-06 Force max component initial, final = 0.678019 6.45838e-06 Final line search alpha, max atom move = 1 6.45838e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16374 | 0.16374 | 0.16374 | 0.0 | 78.46 Neigh | 0.009023 | 0.009023 | 0.009023 | 0.0 | 4.32 Comm | 0.0091314 | 0.0091314 | 0.0091314 | 0.0 | 4.38 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.05 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.20 Other | | 0.0263 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589059 -407.90472 -407.90472 318.08114 -319.81671 850.28095 423.77919 -407.90472 0 589100 -407.90606 -407.90606 -56.59033 -65.082133 -29.530702 -75.158156 -407.90606 0 589200 -407.90611 -407.90611 -1.0845838 -0.4534454 -1.9492145 -0.85109158 -407.90611 0 589300 -407.90612 -407.90612 -1.1592967 -0.24959845 -1.3563682 -1.8719236 -407.90612 0 589400 -407.90612 -407.90612 -0.27139537 -0.35802176 -0.31448944 -0.1416749 -407.90612 0 589500 -407.90612 -407.90612 0.0012750365 -0.033250557 0.020532695 0.016542972 -407.90612 0 589560 -407.90612 -407.90612 0.0054718896 0.0014992406 0.0020571832 0.012859245 -407.90612 0 Loop time of 0.211216 on 1 procs for 501 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.904715779 -407.906120583 -407.906120583 Force two-norm initial, final = 0.871144 1.44956e-05 Force max component initial, final = 0.72898 1.10259e-05 Final line search alpha, max atom move = 1 1.10259e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16017 | 0.16017 | 0.16017 | 0.0 | 75.83 Neigh | 0.015124 | 0.015124 | 0.015124 | 0.0 | 7.16 Comm | 0.0095248 | 0.0095248 | 0.0095248 | 0.0 | 4.51 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.05 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.19 Other | | 0.02591 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589560 -407.85995 -407.85995 532.4995 -3.2704434 917.49338 683.27556 -407.85995 0 589600 -407.86243 -407.86243 -13.318426 -9.1757173 -1.3658961 -29.413664 -407.86243 0 589700 -407.8625 -407.8625 -0.64638509 -0.42920142 0.1579837 -1.6679376 -407.8625 0 589800 -407.86251 -407.86251 0.1858154 0.51383223 -0.056270618 0.099884585 -407.86251 0 589900 -407.86251 -407.86251 0.18091158 0.31028985 0.17034321 0.062101659 -407.86251 0 590000 -407.86251 -407.86251 -0.0034857219 0.0077953387 -0.018913111 0.00066060683 -407.86251 0 590100 -407.86251 -407.86251 -0.0051206634 -0.0059342826 -0.0016438117 -0.0077838959 -407.86251 0 590200 -407.86251 -407.86251 -0.002233751 -0.0020817355 -0.0034679626 -0.0011515549 -407.86251 0 590300 -407.86251 -407.86251 -1.6505252e-05 -2.3788617e-05 -7.5406749e-06 -1.8186463e-05 -407.86251 0 590400 -407.86251 -407.86251 1.5260475e-08 -2.6951587e-11 1.3174117e-08 3.2634261e-08 -407.86251 0 590493 -407.86251 -407.86251 -1.3629863e-09 -2.9315432e-09 -1.8351669e-09 6.7775111e-10 -407.86251 0 Loop time of 0.38881 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.859954912 -407.862509643 -407.862509643 Force two-norm initial, final = 1.00141 3.59259e-12 Force max component initial, final = 0.78678 2.51551e-12 Final line search alpha, max atom move = 1 2.51551e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30527 | 0.30527 | 0.30527 | 0.0 | 78.51 Neigh | 0.016513 | 0.016513 | 0.016513 | 0.0 | 4.25 Comm | 0.017059 | 0.017059 | 0.017059 | 0.0 | 4.39 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.04 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.20 Other | | 0.04905 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590493 -407.8005 -407.8005 544.74012 6.5366587 883.07863 744.60506 -407.8005 0 590500 -407.80264 -407.80264 37.786926 174.47233 250.47311 -311.58466 -407.80264 0 590600 -407.80341 -407.80341 -11.079123 -29.813626 -16.597164 13.17342 -407.80341 0 590700 -407.80342 -407.80342 3.0031919 4.5141575 3.1944892 1.3009291 -407.80342 0 590800 -407.80342 -407.80342 2.4982403 3.5415606 2.1545361 1.7986244 -407.80342 0 590900 -407.80342 -407.80342 0.011631515 0.069691411 0.47054666 -0.50534352 -407.80342 0 591000 -407.80342 -407.80342 -0.001270081 0.005675941 -0.019885683 0.010399499 -407.80342 0 591091 -407.80342 -407.80342 0.0011514003 0.0015959277 -0.00010289078 0.0019611641 -407.80342 0 Loop time of 0.264428 on 1 procs for 598 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.800504009 -407.803419169 -407.803419169 Force two-norm initial, final = 1.01302 2.17637e-06 Force max component initial, final = 0.757548 1.68268e-06 Final line search alpha, max atom move = 1 1.68268e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2032 | 0.2032 | 0.2032 | 0.0 | 76.84 Neigh | 0.016167 | 0.016167 | 0.016167 | 0.0 | 6.11 Comm | 0.011541 | 0.011541 | 0.011541 | 0.0 | 4.36 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.04 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.18 Other | | 0.03294 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591091 -407.73633 -407.73633 341.54836 -239.36738 680.48075 583.53173 -407.73633 0 591100 -407.73782 -407.73782 -30.065967 -41.206783 -27.05294 -21.93818 -407.73782 0 591200 -407.73831 -407.73831 -2.2254673 11.641568 -14.700909 -3.6170609 -407.73831 0 591300 -407.73831 -407.73831 -0.67800438 -1.6022446 0.58939487 -1.0211634 -407.73831 0 591400 -407.73831 -407.73831 -0.1150424 -0.061475034 -0.074125981 -0.20952618 -407.73831 0 591500 -407.73831 -407.73831 -0.015581385 0.025921081 -0.017182655 -0.055482582 -407.73831 0 591600 -407.73831 -407.73831 -0.0067690234 0.00033229451 -0.012872457 -0.0077669073 -407.73831 0 591672 -407.73831 -407.73831 -0.00293187 -0.0063328898 0.00058036498 -0.0030430853 -407.73831 0 Loop time of 0.253159 on 1 procs for 581 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.736332074 -407.738313712 -407.738313712 Force two-norm initial, final = 0.81357 6.08896e-06 Force max component initial, final = 0.583986 5.43802e-06 Final line search alpha, max atom move = 1 5.43802e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18848 | 0.18848 | 0.18848 | 0.0 | 74.45 Neigh | 0.021862 | 0.021862 | 0.021862 | 0.0 | 8.64 Comm | 0.011487 | 0.011487 | 0.011487 | 0.0 | 4.54 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.04 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.17 Other | | 0.03079 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591672 -407.67718 -407.67718 15.220874 -534.9544 298.02998 282.58705 -407.67718 0 591700 -407.67785 -407.67785 -56.766707 -52.284514 -95.718453 -22.297152 -407.67785 0 591800 -407.6779 -407.6779 4.4217268 5.5396289 3.6722452 4.0533064 -407.6779 0 591900 -407.67791 -407.67791 0.80715481 0.57904897 1.0666707 0.77574476 -407.67791 0 592000 -407.67791 -407.67791 0.11746399 -0.22559817 0.68902258 -0.11103245 -407.67791 0 592100 -407.67791 -407.67791 -0.00028170111 0.18971604 -0.068053181 -0.12250797 -407.67791 0 592200 -407.67791 -407.67791 -0.012201041 0.024289321 -0.030177617 -0.030714828 -407.67791 0 592300 -407.67791 -407.67791 -0.0064964974 -0.017007605 9.584125e-05 -0.0025777282 -407.67791 0 592376 -407.67791 -407.67791 -0.00041962003 -0.0034447351 -0.030140513 0.032326388 -407.67791 0 Loop time of 0.297294 on 1 procs for 704 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.677176071 -407.677906492 -407.677906492 Force two-norm initial, final = 0.586621 3.85534e-05 Force max component initial, final = 0.459227 2.77472e-05 Final line search alpha, max atom move = 1 2.77472e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23375 | 0.23375 | 0.23375 | 0.0 | 78.63 Neigh | 0.012506 | 0.012506 | 0.012506 | 0.0 | 4.21 Comm | 0.012861 | 0.012861 | 0.012861 | 0.0 | 4.33 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.19 Other | | 0.03748 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 592376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592376 -407.62938 -407.62938 -222.02845 -655.64993 -59.685502 49.250072 -407.62938 0 592400 -407.62951 -407.62951 -2.1707431 -3.859733 0.39295618 -3.0454525 -407.62951 0 592500 -407.62952 -407.62952 4.2653005 3.8294849 6.8919491 2.0744675 -407.62952 0 592600 -407.62952 -407.62952 0.087438943 0.015569668 0.11483556 0.1319116 -407.62952 0 592700 -407.62952 -407.62952 9.0074907e-05 0.00047405514 0.00036455533 -0.00056838575 -407.62952 0 592745 -407.62952 -407.62952 4.7470719e-05 0.00095562504 8.4575734e-05 -0.00089778861 -407.62952 0 Loop time of 0.155368 on 1 procs for 369 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.629384268 -407.629515442 -407.629515442 Force two-norm initial, final = 0.567228 1.15411e-06 Force max component initial, final = 0.562863 8.20559e-07 Final line search alpha, max atom move = 1 8.20559e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12407 | 0.12407 | 0.12407 | 0.0 | 79.86 Neigh | 0.0044136 | 0.0044136 | 0.0044136 | 0.0 | 2.84 Comm | 0.0065165 | 0.0065165 | 0.0065165 | 0.0 | 4.19 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.04 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.20 Other | | 0.01999 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 592745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592745 -407.59481 -407.59481 -272.77511 -564.75035 -221.69091 -31.884072 -407.59481 0 592800 -407.59489 -407.59489 -2.0349916 -1.6806434 -4.2144692 -0.20986208 -407.59489 0 592900 -407.59489 -407.59489 0.40959382 0.13368963 0.61351901 0.48157283 -407.59489 0 593000 -407.59489 -407.59489 0.15657062 0.15430275 0.0439073 0.2715018 -407.59489 0 593100 -407.59489 -407.59489 0.011843639 0.01364534 0.013122626 0.0087629498 -407.59489 0 593106 -407.59489 -407.59489 -0.031342282 -0.042109206 0.0053430241 -0.057260665 -407.59489 0 Loop time of 0.146542 on 1 procs for 361 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.594809789 -407.594893971 -407.594893971 Force two-norm initial, final = 0.521846 6.40855e-05 Force max component initial, final = 0.484759 4.91371e-05 Final line search alpha, max atom move = 1 4.91371e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11866 | 0.11866 | 0.11866 | 0.0 | 80.97 Neigh | 0.0019946 | 0.0019946 | 0.0019946 | 0.0 | 1.36 Comm | 0.006217 | 0.006217 | 0.006217 | 0.0 | 4.24 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.04 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.22 Other | | 0.01928 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 593106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593106 -407.57365 -407.57365 -182.19049 -356.63885 -197.57314 7.640535 -407.57365 0 593200 -407.5737 -407.5737 0.74951541 2.4024229 0.84689393 -1.0007706 -407.5737 0 593300 -407.5737 -407.5737 -0.3889705 0.057110443 -0.68548053 -0.53854143 -407.5737 0 593400 -407.5737 -407.5737 -0.79326041 -1.5283488 -0.43901066 -0.41242181 -407.5737 0 593500 -407.5737 -407.5737 -0.13626588 -0.12090669 0.57293954 -0.8608305 -407.5737 0 593600 -407.5737 -407.5737 0.10913643 0.024204699 0.12206336 0.18114124 -407.5737 0 593700 -407.5737 -407.5737 0.0013247135 0.0083622398 0.00060107274 -0.004989172 -407.5737 0 593800 -407.5737 -407.5737 0.00010889723 -6.5080919e-05 0.00017716201 0.0002146106 -407.5737 0 593900 -407.5737 -407.5737 8.4162754e-08 -1.2432727e-06 1.2208038e-06 2.7495721e-07 -407.5737 0 594000 -407.5737 -407.5737 -2.3215946e-08 -3.1634718e-08 -1.8386712e-08 -1.9626409e-08 -407.5737 0 594024 -407.5737 -407.5737 -2.9761987e-09 -3.0890352e-09 -1.5302098e-09 -4.3093512e-09 -407.5737 0 Loop time of 0.361572 on 1 procs for 918 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.573647888 -407.573700388 -407.573700388 Force two-norm initial, final = 0.350528 1.05542e-11 Force max component initial, final = 0.306067 3.69756e-12 Final line search alpha, max atom move = 1 3.69756e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29427 | 0.29427 | 0.29427 | 0.0 | 81.39 Neigh | 0.0030582 | 0.0030582 | 0.0030582 | 0.0 | 0.85 Comm | 0.015226 | 0.015226 | 0.015226 | 0.0 | 4.21 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.05 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.19 Other | | 0.04816 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 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 : 594024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594024 -407.56758 -407.56758 -18.830473 -92.380656 -52.815888 88.705124 -407.56758 0 594100 -407.5676 -407.5676 3.3681341 1.9393695 6.5354144 1.6296182 -407.5676 0 594200 -407.5676 -407.5676 -0.79312205 -1.4069903 -1.2430526 0.27067673 -407.5676 0 594300 -407.5676 -407.5676 -0.030918994 0.059526636 0.12962289 -0.28190651 -407.5676 0 594400 -407.5676 -407.5676 0.23515694 0.20468838 0.22188482 0.27889762 -407.5676 0 594460 -407.5676 -407.5676 -0.012193403 0.00025862688 -0.0069273446 -0.029911493 -407.5676 0 Loop time of 0.173419 on 1 procs for 436 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.5675776 -407.567598052 -407.567598052 Force two-norm initial, final = 0.119482 4.16105e-05 Force max component initial, final = 0.0792711 2.56651e-05 Final line search alpha, max atom move = 1 2.56651e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13922 | 0.13922 | 0.13922 | 0.0 | 80.28 Neigh | 0.00389 | 0.00389 | 0.00389 | 0.0 | 2.24 Comm | 0.0073707 | 0.0073707 | 0.0073707 | 0.0 | 4.25 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.04 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.19 Other | | 0.02254 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 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 : 594460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594460 -407.57757 -407.57757 149.49848 183.02212 106.21136 159.26196 -407.57757 0 594500 -407.57762 -407.57762 1.5428688 3.7020082 10.64273 -9.7161313 -407.57762 0 594600 -407.57763 -407.57763 0.19965881 0.2416758 0.031606936 0.32569368 -407.57763 0 594700 -407.57763 -407.57763 -0.2848952 -0.39600911 -0.46287553 0.004199041 -407.57763 0 594800 -407.57763 -407.57763 -0.31347392 -0.22982395 -0.59315538 -0.11744242 -407.57763 0 594900 -407.57763 -407.57763 -0.00062328586 6.8920336e-05 0.0001281951 -0.002066973 -407.57763 0 595000 -407.57763 -407.57763 4.8747073e-07 2.2818237e-06 2.3135469e-06 -3.1329584e-06 -407.57763 0 595100 -407.57763 -407.57763 -5.064677e-09 -1.6913857e-08 -3.7977219e-10 2.0995981e-09 -407.57763 0 595200 -407.57763 -407.57763 1.746816e-09 7.296286e-09 -7.3276432e-10 -1.3230736e-09 -407.57763 0 595300 -407.57763 -407.57763 -1.4296941e-10 -4.1689301e-09 1.1734061e-10 3.6226812e-09 -407.57763 0 595304 -407.57763 -407.57763 3.0262259e-09 4.112191e-09 -2.9995599e-09 7.9660466e-09 -407.57763 0 Loop time of 0.382731 on 1 procs for 844 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.577569897 -407.577628617 -407.577628617 Force two-norm initial, final = 0.228395 8.29202e-12 Force max component initial, final = 0.157047 6.83598e-12 Final line search alpha, max atom move = 1 6.83598e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3067 | 0.3067 | 0.3067 | 0.0 | 80.13 Neigh | 0.0066805 | 0.0066805 | 0.0066805 | 0.0 | 1.75 Comm | 0.016502 | 0.016502 | 0.016502 | 0.0 | 4.31 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.04 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.19 Other | | 0.05195 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 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 : 595304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595304 -407.60208 -407.60208 289.62995 435.1059 224.97925 208.8047 -407.60208 0 595400 -407.60222 -407.60222 -1.0612266 -5.4043236 0.99865656 1.2219873 -407.60222 0 595500 -407.60222 -407.60222 0.13144028 0.01937829 0.24573335 0.12920919 -407.60222 0 595600 -407.60222 -407.60222 0.17362618 0.18381557 0.19005486 0.14700811 -407.60222 0 595700 -407.60222 -407.60222 0.051829979 0.064280243 0.070941217 0.020268477 -407.60222 0 595800 -407.60222 -407.60222 -6.5194151e-06 -0.00021524835 -0.00019424805 0.00038993816 -407.60222 0 595881 -407.60222 -407.60222 3.7031462e-06 3.7983005e-06 4.2030111e-06 3.108127e-06 -407.60222 0 Loop time of 0.234041 on 1 procs for 577 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 = -407.602084069 -407.602219487 -407.602219487 Force two-norm initial, final = 0.458185 7.33941e-09 Force max component initial, final = 0.373391 3.60756e-09 Final line search alpha, max atom move = 1 3.60756e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18717 | 0.18717 | 0.18717 | 0.0 | 79.97 Neigh | 0.0060534 | 0.0060534 | 0.0060534 | 0.0 | 2.59 Comm | 0.010161 | 0.010161 | 0.010161 | 0.0 | 4.34 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.05 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.18 Other | | 0.03011 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 595881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595881 -407.64015 -407.64015 337.71101 617.72444 207.51493 187.89364 -407.64015 0 595900 -407.6403 -407.6403 -31.226697 1.0758142 -49.902663 -44.853242 -407.6403 0 596000 -407.64032 -407.64032 0.71053426 0.59721712 1.484054 0.050331639 -407.64032 0 596100 -407.64032 -407.64032 -0.18500724 0.28892829 -0.5486527 -0.2952973 -407.64032 0 596200 -407.64032 -407.64032 0.045197242 -0.014736906 0.095151809 0.055176824 -407.64032 0 596300 -407.64032 -407.64032 -0.0003039456 -0.045887885 0.01956389 0.025412158 -407.64032 0 596400 -407.64032 -407.64032 0.00026578208 0.0027925618 -0.0014323501 -0.00056286547 -407.64032 0 596500 -407.64032 -407.64032 4.2526797e-07 -2.7701502e-06 6.8530175e-06 -2.8070634e-06 -407.64032 0 596600 -407.64032 -407.64032 7.0961566e-09 4.4952398e-08 -3.3073721e-08 9.4097929e-09 -407.64032 0 596700 -407.64032 -407.64032 5.9433716e-09 5.9049367e-09 4.5585971e-09 7.366581e-09 -407.64032 0 596782 -407.64032 -407.64032 -1.9691657e-09 -3.655614e-09 1.3895244e-10 -2.3908355e-09 -407.64032 0 Loop time of 0.353644 on 1 procs for 901 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.640154915 -407.640316523 -407.640316523 Force two-norm initial, final = 0.582933 3.96062e-12 Force max component initial, final = 0.530209 3.13747e-12 Final line search alpha, max atom move = 1 3.13747e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28596 | 0.28596 | 0.28596 | 0.0 | 80.86 Neigh | 0.0056372 | 0.0056372 | 0.0056372 | 0.0 | 1.59 Comm | 0.015098 | 0.015098 | 0.015098 | 0.0 | 4.27 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.05 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.19 Other | | 0.04609 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 596782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596782 -407.69159 -407.69159 197.31605 613.60715 -33.409259 11.750268 -407.69159 0 596800 -407.69178 -407.69178 2.1720952 -8.4932083 2.1816036 12.82789 -407.69178 0 596900 -407.69179 -407.69179 0.69483442 1.1511768 1.390218 -0.45689154 -407.69179 0 597000 -407.69179 -407.69179 0.47040514 0.82524571 0.25992232 0.32604739 -407.69179 0 597100 -407.69179 -407.69179 0.68094961 1.3921329 1.0547972 -0.40408124 -407.69179 0 597200 -407.69179 -407.69179 0.40324128 0.12898031 0.5845268 0.49621672 -407.69179 0 597300 -407.69179 -407.69179 0.043204375 0.042894812 0.050417629 0.036300683 -407.69179 0 597400 -407.69179 -407.69179 0.027666345 0.02126467 0.035227968 0.026506398 -407.69179 0 597500 -407.69179 -407.69179 0.022089358 0.043411056 -0.012366983 0.035224002 -407.69179 0 597600 -407.69179 -407.69179 0.000306888 0.00045789329 0.00034485651 0.00011791422 -407.69179 0 597700 -407.69179 -407.69179 3.6816411e-06 1.7461532e-05 6.5939359e-06 -1.3010545e-05 -407.69179 0 597800 -407.69179 -407.69179 3.5111266e-06 2.6678191e-06 4.6609018e-06 3.204659e-06 -407.69179 0 597900 -407.69179 -407.69179 -3.1307611e-08 4.6781952e-08 -1.2814907e-07 -1.2555718e-08 -407.69179 0 597993 -407.69179 -407.69179 9.6608306e-09 2.5956972e-08 -1.5577649e-08 1.8603169e-08 -407.69179 0 Loop time of 0.488209 on 1 procs for 1211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.691591456 -407.691790452 -407.691790452 Force two-norm initial, final = 0.529334 3.10314e-11 Force max component initial, final = 0.526794 2.22796e-11 Final line search alpha, max atom move = 1 2.22796e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39646 | 0.39646 | 0.39646 | 0.0 | 81.21 Neigh | 0.0053825 | 0.0053825 | 0.0053825 | 0.0 | 1.10 Comm | 0.0205 | 0.0205 | 0.0205 | 0.0 | 4.20 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.04 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.18 Other | | 0.0648 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597993 -407.75155 -407.75155 -128.35 372.25593 -447.29831 -310.00763 -407.75155 0 598000 -407.75224 -407.75224 279.9683 412.1447 37.11201 390.64819 -407.75224 0 598100 -407.75244 -407.75244 0.52842133 8.8672989 -3.8676897 -3.4143451 -407.75244 0 598200 -407.75244 -407.75244 0.74844303 0.55404121 0.53260457 1.1586833 -407.75244 0 598300 -407.75244 -407.75244 0.15794544 0.1640889 0.14334675 0.16640066 -407.75244 0 598400 -407.75244 -407.75244 -0.065615054 -0.034983759 -0.086826926 -0.075034478 -407.75244 0 598500 -407.75244 -407.75244 -4.8847586e-05 -0.00041939851 0.00026348046 9.3752931e-06 -407.75244 0 598593 -407.75244 -407.75244 2.7083444e-05 2.002994e-05 2.5092815e-05 3.6127576e-05 -407.75244 0 Loop time of 0.24637 on 1 procs for 600 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.751546444 -407.75244324 -407.75244324 Force two-norm initial, final = 0.578579 4.23499e-08 Force max component initial, final = 0.384063 3.10201e-08 Final line search alpha, max atom move = 1 3.10201e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19466 | 0.19466 | 0.19466 | 0.0 | 79.01 Neigh | 0.0099459 | 0.0099459 | 0.0099459 | 0.0 | 4.04 Comm | 0.010535 | 0.010535 | 0.010535 | 0.0 | 4.28 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.18 Other | | 0.03067 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598593 -407.81067 -407.81067 -466.12593 34.565447 -816.2102 -616.73305 -407.81067 0 598600 -407.81235 -407.81235 -137.03757 -138.28801 -212.71978 -60.104914 -407.81235 0 598700 -407.81273 -407.81273 -13.806703 -15.36251 -9.6347755 -16.422825 -407.81273 0 598800 -407.81273 -407.81273 -1.1366133 -1.5221881 -2.4193207 0.53166893 -407.81273 0 598900 -407.81273 -407.81273 0.22090156 0.39995027 -0.2249314 0.4876858 -407.81273 0 599000 -407.81273 -407.81273 0.014306835 -0.021915994 0.035262951 0.029573548 -407.81273 0 599100 -407.81273 -407.81273 1.4993474e-05 1.320343e-05 2.5163361e-05 6.6136319e-06 -407.81273 0 599200 -407.81273 -407.81273 -4.1587283e-07 -1.2346705e-06 -5.2002157e-07 5.0707359e-07 -407.81273 0 599235 -407.81273 -407.81273 2.4549053e-08 -5.1155391e-09 6.4122271e-08 1.4640428e-08 -407.81273 0 Loop time of 0.261492 on 1 procs for 642 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.810674542 -407.812731063 -407.812731063 Force two-norm initial, final = 0.898358 5.84617e-11 Force max component initial, final = 0.700757 5.50588e-11 Final line search alpha, max atom move = 1 5.50588e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20759 | 0.20759 | 0.20759 | 0.0 | 79.39 Neigh | 0.009299 | 0.009299 | 0.009299 | 0.0 | 3.56 Comm | 0.011193 | 0.011193 | 0.011193 | 0.0 | 4.28 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.04 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.18 Other | | 0.03284 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 599235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599235 -407.8603 -407.8603 -582.04049 -105.67347 -933.23206 -707.21593 -407.8603 0 599300 -407.86274 -407.86274 1.4939146 7.2754317 -3.3271427 0.5334547 -407.86274 0 599400 -407.86276 -407.86276 2.2257238 0.86999053 4.1778483 1.6293327 -407.86276 0 599500 -407.86276 -407.86276 0.066610636 0.075579214 0.068603191 0.055649504 -407.86276 0 599600 -407.86276 -407.86276 0.00037245676 -0.0003633386 0.00029685928 0.0011838496 -407.86276 0 599700 -407.86276 -407.86276 1.4453142e-05 1.5264226e-05 1.3013822e-05 1.5081377e-05 -407.86276 0 599784 -407.86276 -407.86276 1.1949865e-08 3.4046275e-08 -2.1545774e-08 2.3349095e-08 -407.86276 0 Loop time of 0.223604 on 1 procs for 549 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.860301881 -407.862761613 -407.862761613 Force two-norm initial, final = 1.02968 7.57513e-11 Force max component initial, final = 0.800983 2.92054e-11 Final line search alpha, max atom move = 1 2.92054e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17554 | 0.17554 | 0.17554 | 0.0 | 78.50 Neigh | 0.0097256 | 0.0097256 | 0.0097256 | 0.0 | 4.35 Comm | 0.0097363 | 0.0097363 | 0.0097363 | 0.0 | 4.35 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.04 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.18 Other | | 0.02813 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599784 -407.89361 -407.89361 -468.50801 68.60412 -887.75347 -586.37468 -407.89361 0 599800 -407.89525 -407.89525 -52.544413 -101.85756 -94.897475 39.121802 -407.89525 0 599900 -407.89537 -407.89537 -0.85222776 -0.95769784 -0.69529544 -0.90368999 -407.89537 0 600000 -407.89538 -407.89538 -0.12353936 -0.42597533 0.012577416 0.042779825 -407.89538 0 600100 -407.89538 -407.89538 0.077538189 0.14261932 0.02319962 0.066795624 -407.89538 0 600200 -407.89538 -407.89538 -0.00048311998 0.0031488711 -0.0061705186 0.0015722876 -407.89538 0 600300 -407.89538 -407.89538 -1.3686886e-05 -2.4604366e-05 -1.8646206e-05 2.1899156e-06 -407.89538 0 600400 -407.89538 -407.89538 -1.2079073e-07 -3.7729385e-07 -6.1670834e-10 1.5538377e-08 -407.89538 0 600500 -407.89538 -407.89538 -1.2567157e-08 -6.4511546e-09 -1.9038354e-08 -1.2211961e-08 -407.89538 0 600541 -407.89538 -407.89538 -4.7163428e-09 -6.0891862e-09 -4.0849404e-09 -3.9749017e-09 -407.89538 0 Loop time of 0.307248 on 1 procs for 757 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.893611329 -407.89537804 -407.89537804 Force two-norm initial, final = 0.930262 8.07385e-12 Force max component initial, final = 0.761672 5.22139e-12 Final line search alpha, max atom move = 1 5.22139e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23811 | 0.23811 | 0.23811 | 0.0 | 77.50 Neigh | 0.015291 | 0.015291 | 0.015291 | 0.0 | 4.98 Comm | 0.013699 | 0.013699 | 0.013699 | 0.0 | 4.46 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.05 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.18 Other | | 0.03945 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600541 -407.90464 -407.90464 -228.52885 454.46903 -795.22614 -344.82943 -407.90464 0 600600 -407.90551 -407.90551 -1.4288763 -0.74174246 0.27494654 -3.8198331 -407.90551 0 600700 -407.90552 -407.90552 0.44013464 1.9011713 -4.306612 3.7258447 -407.90552 0 600800 -407.90552 -407.90552 -1.8038871 0.96598661 -3.2991018 -3.0785461 -407.90552 0 600900 -407.90552 -407.90552 0.020168071 0.055373566 0.020350345 -0.015219698 -407.90552 0 601000 -407.90552 -407.90552 0.02349781 0.029204927 0.012943838 0.028344666 -407.90552 0 601100 -407.90552 -407.90552 -2.2403181e-05 8.6269695e-05 0.00071092339 -0.00086440263 -407.90552 0 601175 -407.90552 -407.90552 4.3948442e-05 4.6405504e-05 1.1025228e-05 7.4414593e-05 -407.90552 0 Loop time of 0.267555 on 1 procs for 634 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.904643314 -407.905523287 -407.905523287 Force two-norm initial, final = 0.845804 1.36366e-07 Force max component initial, final = 0.682085 6.38221e-08 Final line search alpha, max atom move = 1 6.38221e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21474 | 0.21474 | 0.21474 | 0.0 | 80.26 Neigh | 0.0092587 | 0.0092587 | 0.0092587 | 0.0 | 3.46 Comm | 0.010944 | 0.010944 | 0.010944 | 0.0 | 4.09 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.18 Other | | 0.03205 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 601175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601175 -407.88861 -407.88861 99.036599 953.67363 -668.54789 11.984064 -407.88861 0 601200 -407.88931 -407.88931 -3.8124361 -3.9209664 -7.6576242 0.14128239 -407.88931 0 601300 -407.88933 -407.88933 0.78826951 -0.18363968 1.9551652 0.59328298 -407.88933 0 601400 -407.88933 -407.88933 -0.1267681 -0.40451621 1.6337802 -1.6095682 -407.88933 0 601500 -407.88933 -407.88933 0.086382212 0.17987518 -0.070998477 0.15026993 -407.88933 0 601600 -407.88933 -407.88933 0.0025920555 0.016036762 0.0021906656 -0.010451261 -407.88933 0 601700 -407.88933 -407.88933 4.2856605e-05 0.00031588481 0.00010445351 -0.0002917685 -407.88933 0 601800 -407.88933 -407.88933 2.5351213e-05 4.271952e-05 7.4577842e-05 -4.1243722e-05 -407.88933 0 601896 -407.88933 -407.88933 -2.2176313e-05 -7.9362364e-06 -3.6149914e-05 -2.244279e-05 -407.88933 0 Loop time of 0.299591 on 1 procs for 721 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.888613227 -407.889332127 -407.889332127 Force two-norm initial, final = 1.00135 3.7352e-08 Force max component initial, final = 0.817867 3.10223e-08 Final line search alpha, max atom move = 1 3.10223e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.242 | 0.242 | 0.242 | 0.0 | 80.78 Neigh | 0.0082982 | 0.0082982 | 0.0082982 | 0.0 | 2.77 Comm | 0.012296 | 0.012296 | 0.012296 | 0.0 | 4.10 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.17 Other | | 0.03637 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601896 -407.84457 -407.84457 378.9184 1284.982 -537.82061 389.5938 -407.84457 0 601900 -407.84566 -407.84566 -843.67491 -707.45619 -1203.3206 -620.24795 -407.84566 0 602000 -407.84632 -407.84632 -10.14403 17.224101 -16.712184 -30.944006 -407.84632 0 602100 -407.84633 -407.84633 2.8984736 3.3605564 2.7389788 2.5958856 -407.84633 0 602200 -407.84633 -407.84633 0.96145792 0.19746795 2.5780377 0.10886816 -407.84633 0 602300 -407.84633 -407.84633 0.050694228 -0.077799363 0.062455856 0.16742619 -407.84633 0 602400 -407.84633 -407.84633 -0.0016616488 -0.027247987 -0.034727512 0.056990552 -407.84633 0 602500 -407.84633 -407.84633 0.0070755354 -0.0020363508 0.051608556 -0.028345599 -407.84633 0 602600 -407.84633 -407.84633 -4.7301145e-05 -0.00019129878 -0.0010469801 0.0010963754 -407.84633 0 602659 -407.84633 -407.84633 4.5514236e-05 4.6466031e-05 4.7257072e-05 4.2819604e-05 -407.84633 0 Loop time of 0.346172 on 1 procs for 763 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.844572978 -407.846328326 -407.846328326 Force two-norm initial, final = 1.24889 6.96746e-08 Force max component initial, final = 1.10205 4.05641e-08 Final line search alpha, max atom move = 1 4.05641e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27686 | 0.27686 | 0.27686 | 0.0 | 79.98 Neigh | 0.011363 | 0.011363 | 0.011363 | 0.0 | 3.28 Comm | 0.014235 | 0.014235 | 0.014235 | 0.0 | 4.11 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.05 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.18 Other | | 0.04292 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602659 -407.78116 -407.78116 435.93844 1167.1428 -445.21394 585.88641 -407.78116 0 602700 -407.78369 -407.78369 -1.8389751 9.6529321 19.886496 -35.056353 -407.78369 0 602800 -407.78375 -407.78375 2.1318069 0.63595469 0.22605997 5.5334062 -407.78375 0 602900 -407.78375 -407.78375 -0.89494797 -0.095089452 -1.2840815 -1.3056729 -407.78375 0 603000 -407.78375 -407.78375 -0.21423361 -0.029009036 -0.25738192 -0.35630987 -407.78375 0 603100 -407.78375 -407.78375 0.0031735533 0.0091699314 -0.0051898061 0.0055405346 -407.78375 0 603200 -407.78375 -407.78375 0.00066016289 0.00032698514 0.00087899414 0.00077450937 -407.78375 0 603300 -407.78375 -407.78375 1.438753e-06 8.8034913e-06 1.5511319e-06 -6.0383643e-06 -407.78375 0 603400 -407.78375 -407.78375 -2.4727181e-07 -2.4133508e-07 -1.3255625e-07 -3.6792409e-07 -407.78375 0 603476 -407.78375 -407.78375 6.6808297e-09 2.9887464e-09 1.5582773e-08 1.4709696e-09 -407.78375 0 Loop time of 0.354512 on 1 procs for 817 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.781160828 -407.783752932 -407.783752932 Force two-norm initial, final = 1.19869 1.76974e-11 Force max component initial, final = 1.00122 1.3379e-11 Final line search alpha, max atom move = 1 1.3379e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28138 | 0.28138 | 0.28138 | 0.0 | 79.37 Neigh | 0.014874 | 0.014874 | 0.014874 | 0.0 | 4.20 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 4.21 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.04 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.19 Other | | 0.04252 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603476 -407.71187 -407.71187 223.40051 542.81872 -378.90374 506.28656 -407.71187 0 603500 -407.7136 -407.7136 -13.626106 -4.869208 -26.143078 -9.8660308 -407.7136 0 603600 -407.7137 -407.7137 3.3696692 3.7168416 -1.5403549 7.9325208 -407.7137 0 603700 -407.71371 -407.71371 0.90403232 -0.54712875 3.213815 0.045410675 -407.71371 0 603800 -407.71371 -407.71371 0.029090025 0.0013196682 0.044121922 0.041828485 -407.71371 0 603861 -407.71371 -407.71371 0.0067951027 0.007675655 0.0087489402 0.0039607129 -407.71371 0 Loop time of 0.174732 on 1 procs for 385 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.711872701 -407.713705709 -407.713705709 Force two-norm initial, final = 0.735029 1.06259e-05 Force max component initial, final = 0.465798 7.51145e-06 Final line search alpha, max atom move = 1 7.51145e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13303 | 0.13303 | 0.13303 | 0.0 | 76.13 Neigh | 0.013784 | 0.013784 | 0.013784 | 0.0 | 7.89 Comm | 0.0075395 | 0.0075395 | 0.0075395 | 0.0 | 4.31 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.17 Other | | 0.02001 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603861 -407.63236 -407.63236 -121.41748 -377.36291 -296.94973 310.06021 -407.63236 0 603900 -407.63315 -407.63315 -16.374022 -9.6352349 -17.057679 -22.429152 -407.63315 0 604000 -407.63317 -407.63317 -1.8364547 -4.0564685 2.0575156 -3.5104112 -407.63317 0 604100 -407.63317 -407.63317 -0.039563661 -0.35794917 0.1020033 0.13725489 -407.63317 0 604200 -407.63317 -407.63317 -0.53534838 -0.40986962 -0.96852347 -0.22765206 -407.63317 0 604300 -407.63317 -407.63317 -0.0085569678 -0.0012891781 -0.011442627 -0.012939098 -407.63317 0 604400 -407.63317 -407.63317 -0.00058514866 -0.00071348745 -0.0010889018 4.6943248e-05 -407.63317 0 604439 -407.63317 -407.63317 0.00044372627 0.00028527667 0.00042663696 0.00061926519 -407.63317 0 Loop time of 0.246577 on 1 procs for 578 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.632356128 -407.633173715 -407.633173715 Force two-norm initial, final = 0.504678 6.9086e-07 Force max component initial, final = 0.323873 5.31343e-07 Final line search alpha, max atom move = 1 5.31343e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19773 | 0.19773 | 0.19773 | 0.0 | 80.19 Neigh | 0.0088353 | 0.0088353 | 0.0088353 | 0.0 | 3.58 Comm | 0.010037 | 0.010037 | 0.010037 | 0.0 | 4.07 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.04 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.18 Other | | 0.02943 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604439 -407.5291 -407.5291 -448.41859 -1217.8818 -274.57024 147.19629 -407.5291 0 604500 -407.52967 -407.52967 -1.7371383 -2.4928373 1.8229313 -4.5415088 -407.52967 0 604600 -407.52967 -407.52967 -0.68457599 -0.11665482 -1.1379828 -0.79909031 -407.52967 0 604700 -407.52967 -407.52967 0.091087093 -0.030840842 0.19619187 0.10791025 -407.52967 0 604800 -407.52967 -407.52967 0.032506343 0.069433696 0.0047388017 0.023346531 -407.52967 0 604899 -407.52967 -407.52967 7.7488356e-06 6.3472661e-06 4.43679e-06 1.2462451e-05 -407.52967 0 Loop time of 0.192975 on 1 procs for 460 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.529103081 -407.529669935 -407.529669935 Force two-norm initial, final = 1.0809 1.33541e-08 Force max component initial, final = 1.04516 1.06892e-08 Final line search alpha, max atom move = 1 1.06892e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15596 | 0.15596 | 0.15596 | 0.0 | 80.82 Neigh | 0.0049222 | 0.0049222 | 0.0049222 | 0.0 | 2.55 Comm | 0.0079353 | 0.0079353 | 0.0079353 | 0.0 | 4.11 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.18 Other | | 0.02374 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604899 -407.40701 -407.40701 -614.0928 -1624.7813 -324.26887 106.77172 -407.40701 0 604900 -407.40746 -407.40746 289.21548 -255.43765 505.85978 617.22432 -407.40746 0 605000 -407.40773 -407.40773 0.41608518 0.23365373 -0.12709592 1.1416977 -407.40773 0 605100 -407.40773 -407.40773 0.0052955382 0.0031518436 -0.0022338563 0.014968627 -407.40773 0 605200 -407.40773 -407.40773 0.00037011592 0.00036150375 0.00036814748 0.00038069653 -407.40773 0 605253 -407.40773 -407.40773 -2.7647814e-07 -1.2476291e-07 -3.626174e-07 -3.4205412e-07 -407.40773 0 Loop time of 0.151394 on 1 procs for 354 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.407014109 -407.407730595 -407.407730595 Force two-norm initial, final = 1.42527 1.00751e-08 Force max component initial, final = 1.39393 2.20852e-09 Final line search alpha, max atom move = 1 2.20852e-09 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11984 | 0.11984 | 0.11984 | 0.0 | 79.15 Neigh | 0.0068617 | 0.0068617 | 0.0068617 | 0.0 | 4.53 Comm | 0.0063057 | 0.0063057 | 0.0063057 | 0.0 | 4.17 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.04 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.16 Other | | 0.01809 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605253 -407.38094 -407.38094 -63.871694 -88.27181 -226.65922 123.31595 -407.38094 0 605300 -407.38101 -407.38101 -7.6537186 -3.2026494 -14.550542 -5.2079649 -407.38101 0 605400 -407.38101 -407.38101 0.073106802 0.98963824 -0.29244358 -0.47787425 -407.38101 0 605500 -407.38101 -407.38101 -0.12120884 -0.14006096 -0.058896509 -0.16466904 -407.38101 0 605600 -407.38101 -407.38101 0.0085195092 -0.061920626 0.045130106 0.042349048 -407.38101 0 605662 -407.38101 -407.38101 0.025547061 0.019672479 0.023486315 0.033482387 -407.38101 0 Loop time of 0.171643 on 1 procs for 409 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.380944663 -407.381011077 -407.381011077 Force two-norm initial, final = 0.235554 3.90419e-05 Force max component initial, final = 0.194374 2.87098e-05 Final line search alpha, max atom move = 1 2.87098e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13627 | 0.13627 | 0.13627 | 0.0 | 79.39 Neigh | 0.0073779 | 0.0073779 | 0.0073779 | 0.0 | 4.30 Comm | 0.007087 | 0.007087 | 0.007087 | 0.0 | 4.13 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.18 Other | | 0.02053 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 605662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605662 -407.25352 -407.25352 -505.77446 -1526.3724 -276.63536 285.68441 -407.25352 0 605700 -407.25464 -407.25464 -27.746744 -21.070294 6.1438468 -68.313784 -407.25464 0 605800 -407.25468 -407.25468 -0.61687536 -4.75348 5.5257349 -2.622881 -407.25468 0 605900 -407.25468 -407.25468 0.373647 0.19788595 -0.26786499 1.19092 -407.25468 0 606000 -407.25468 -407.25468 -0.06892905 -0.083045045 -0.018673888 -0.10506822 -407.25468 0 606100 -407.25468 -407.25468 0.0020479004 0.0049728704 0.0037692485 -0.0025984177 -407.25468 0 606200 -407.25468 -407.25468 -1.2631358e-05 -7.032922e-06 -1.3319855e-05 -1.7541298e-05 -407.25468 0 606236 -407.25468 -407.25468 3.1359971e-05 3.3853519e-05 3.3363309e-05 2.6863084e-05 -407.25468 0 Loop time of 0.244594 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.253518451 -407.254678338 -407.254678338 Force two-norm initial, final = 1.35666 4.68718e-08 Force max component initial, final = 1.30891 2.90452e-08 Final line search alpha, max atom move = 1 2.90452e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19221 | 0.19221 | 0.19221 | 0.0 | 78.58 Neigh | 0.012763 | 0.012763 | 0.012763 | 0.0 | 5.22 Comm | 0.010214 | 0.010214 | 0.010214 | 0.0 | 4.18 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.16 Other | | 0.02892 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606236 -407.13814 -407.13814 -237.54161 -1050.3594 -202.07833 539.81289 -407.13814 0 606300 -407.1398 -407.1398 22.783708 6.0914079 43.990569 18.269149 -407.1398 0 606359 -407.13983 -407.13983 -0.5877658 0.65200723 -0.36028712 -2.0550175 -407.13983 0 Loop time of 0.0709879 on 1 procs for 123 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 = -407.13813571 -407.139831923 -407.139831923 Force two-norm initial, final = 1.03896 0.00314107 Force max component initial, final = 0.900429 0.0017609 Final line search alpha, max atom move = 0.000976562 1.71962e-06 Iterations, force evaluations = 123 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049253 | 0.049253 | 0.049253 | 0.0 | 69.38 Neigh | 0.011286 | 0.011286 | 0.011286 | 0.0 | 15.90 Comm | 0.0032303 | 0.0032303 | 0.0032303 | 0.0 | 4.55 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.03 Modify | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.14 Other | | 0.007091 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606359 -407.03848 -407.03848 -59.216426 -699.59185 -143.48727 665.42984 -407.03848 0 606400 -407.04047 -407.04047 9.4006235 17.502488 2.7561178 7.9432647 -407.04047 0 606500 -407.04059 -407.04059 -0.21117771 -0.13228262 0.25323334 -0.75448385 -407.04059 0 606600 -407.04059 -407.04059 -1.12017 -1.4309171 -1.3456341 -0.58395874 -407.04059 0 606700 -407.04059 -407.04059 -0.51466709 -0.32642374 -0.47401148 -0.74356606 -407.04059 0 606800 -407.04059 -407.04059 0.050978106 -0.024821043 0.15821173 0.019543629 -407.04059 0 606900 -407.04059 -407.04059 -0.0011047453 -0.0037244085 0.0052421562 -0.0048319837 -407.04059 0 607000 -407.04059 -407.04059 -0.00011420807 -9.3965308e-05 -0.0001346531 -0.00011400579 -407.04059 0 607100 -407.04059 -407.04059 -5.1460529e-08 -7.5480214e-07 7.9125685e-07 -1.908363e-07 -407.04059 0 607200 -407.04059 -407.04059 3.2484042e-08 3.1812523e-08 1.720362e-08 4.8435984e-08 -407.04059 0 607215 -407.04059 -407.04059 5.1446339e-09 5.574489e-09 7.6387032e-09 2.2207096e-09 -407.04059 0 Loop time of 0.376406 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.038480705 -407.040594572 -407.040594572 Force two-norm initial, final = 0.856694 8.80771e-12 Force max component initial, final = 0.59967 6.54741e-12 Final line search alpha, max atom move = 1 6.54741e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30039 | 0.30039 | 0.30039 | 0.0 | 79.80 Neigh | 0.015647 | 0.015647 | 0.015647 | 0.0 | 4.16 Comm | 0.015292 | 0.015292 | 0.015292 | 0.0 | 4.06 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.17 Other | | 0.0443 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607215 -406.95625 -406.95625 45.54429 -473.94523 -92.837452 703.41556 -406.95625 0 607300 -406.95837 -406.95837 -2.5869689 -4.1380625 4.4041511 -8.0269954 -406.95837 0 607400 -406.9584 -406.9584 -0.49422883 -2.6246369 2.9407742 -1.7988237 -406.9584 0 607500 -406.9584 -406.9584 0.089695948 0.59219143 -0.5604652 0.23736161 -406.9584 0 607600 -406.9584 -406.9584 -0.034637043 -0.018686418 0.065298448 -0.15052316 -406.9584 0 607700 -406.9584 -406.9584 0.053620635 -0.022981484 0.031277556 0.15256583 -406.9584 0 607723 -406.9584 -406.9584 0.044871053 0.014312475 -0.028277895 0.14857858 -406.9584 0 Loop time of 0.235438 on 1 procs for 508 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.956248736 -406.95840428 -406.95840428 Force two-norm initial, final = 0.755053 0.000142421 Force max component initial, final = 0.602968 0.000127336 Final line search alpha, max atom move = 1 0.000127336 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1814 | 0.1814 | 0.1814 | 0.0 | 77.05 Neigh | 0.016511 | 0.016511 | 0.016511 | 0.0 | 7.01 Comm | 0.0099506 | 0.0099506 | 0.0099506 | 0.0 | 4.23 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.17 Other | | 0.0271 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607723 -406.89253 -406.89253 105.87898 -292.40437 -51.915589 661.95691 -406.89253 0 607800 -406.89438 -406.89438 24.078368 68.82141 26.453762 -23.040068 -406.89438 0 607900 -406.8944 -406.8944 0.73874717 0.44766868 0.8830042 0.88556863 -406.8944 0 608000 -406.8944 -406.8944 0.3173724 0.66144917 0.0081014382 0.28256659 -406.8944 0 608100 -406.8944 -406.8944 -0.077874981 -0.14797143 -0.13246618 0.046812662 -406.8944 0 608200 -406.8944 -406.8944 0.02439336 0.0056763974 -0.07925817 0.14676185 -406.8944 0 608300 -406.8944 -406.8944 0.011675478 0.011955249 -0.045767074 0.068838261 -406.8944 0 608400 -406.8944 -406.8944 0.012349579 0.028121889 -0.030519288 0.039446136 -406.8944 0 608500 -406.8944 -406.8944 3.0167011e-06 -1.5800566e-05 -2.2128e-05 4.6978669e-05 -406.8944 0 608521 -406.8944 -406.8944 -6.8865387e-07 -1.9951083e-06 1.1050039e-07 -1.8135374e-07 -406.8944 0 Loop time of 0.366603 on 1 procs for 798 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.892526881 -406.894401072 -406.894401072 Force two-norm initial, final = 0.646344 6.80213e-09 Force max component initial, final = 0.567493 1.71091e-09 Final line search alpha, max atom move = 1 1.71091e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28935 | 0.28935 | 0.28935 | 0.0 | 78.93 Neigh | 0.01837 | 0.01837 | 0.01837 | 0.0 | 5.01 Comm | 0.015112 | 0.015112 | 0.015112 | 0.0 | 4.12 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.05 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.18 Other | | 0.04295 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608521 -406.84779 -406.84779 116.54516 -167.10535 -24.900205 541.64102 -406.84779 0 608600 -406.84903 -406.84903 7.1995298 12.629475 2.7136099 6.2555041 -406.84903 0 608700 -406.84905 -406.84905 12.445452 16.165944 13.574134 7.5962774 -406.84905 0 608800 -406.84905 -406.84905 -0.36735878 -0.34833112 0.49602048 -1.2497657 -406.84905 0 608888 -406.84905 -406.84905 0.00072655809 -0.0017242646 0.00069099623 0.0032129426 -406.84905 0 Loop time of 0.175913 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.847786901 -406.849052986 -406.849052986 Force two-norm initial, final = 0.507595 1.17016e-05 Force max component initial, final = 0.464416 2.87248e-06 Final line search alpha, max atom move = 1 2.87248e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13429 | 0.13429 | 0.13429 | 0.0 | 76.34 Neigh | 0.013811 | 0.013811 | 0.013811 | 0.0 | 7.85 Comm | 0.0075521 | 0.0075521 | 0.0075521 | 0.0 | 4.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.16 Other | | 0.01992 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608888 -406.82053 -406.82053 94.542815 -80.118072 -7.2649405 371.01146 -406.82053 0 608900 -406.82104 -406.82104 -118.19333 -157.32865 -189.72323 -7.5281149 -406.82104 0 609000 -406.82114 -406.82114 1.1640063 1.24115 0.72161211 1.5292567 -406.82114 0 609100 -406.82114 -406.82114 -0.13097127 -0.11044429 -0.11779497 -0.16467457 -406.82114 0 609200 -406.82114 -406.82114 0.044814689 -0.034912721 0.090166729 0.079190059 -406.82114 0 609300 -406.82114 -406.82114 -2.1715644e-06 -0.00011641461 0.00013099816 -2.1098245e-05 -406.82114 0 609339 -406.82114 -406.82114 6.8095228e-07 1.7084952e-06 1.9599506e-06 -1.625589e-06 -406.82114 0 Loop time of 0.209916 on 1 procs for 451 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 = -406.820534653 -406.821141212 -406.821141212 Force two-norm initial, final = 0.340749 3.35353e-09 Force max component initial, final = 0.318159 1.6809e-09 Final line search alpha, max atom move = 1 1.6809e-09 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16171 | 0.16171 | 0.16171 | 0.0 | 77.04 Neigh | 0.014812 | 0.014812 | 0.014812 | 0.0 | 7.06 Comm | 0.0090113 | 0.0090113 | 0.0090113 | 0.0 | 4.29 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.04 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.17 Other | | 0.02394 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609339 -406.80865 -406.80865 52.168028 -23.858306 1.3891184 178.97327 -406.80865 0 609400 -406.80883 -406.80883 -7.9740561 -13.986396 -2.8745581 -7.0612144 -406.80883 0 609500 -406.80883 -406.80883 -1.8634314 -1.8538663 -2.1181284 -1.6182995 -406.80883 0 609600 -406.80883 -406.80883 2.1703311 1.5405975 1.0007434 3.9696522 -406.80883 0 609700 -406.80884 -406.80884 -0.17647807 -0.73846283 0.29713653 -0.088107889 -406.80884 0 609800 -406.80884 -406.80884 -0.23411975 -0.10060998 -0.14251762 -0.45923166 -406.80884 0 609900 -406.80884 -406.80884 -0.10110939 -0.10599907 -0.072633119 -0.12469598 -406.80884 0 610000 -406.80884 -406.80884 -0.084669138 -0.19527867 -0.014627961 -0.044100783 -406.80884 0 610100 -406.80884 -406.80884 0.013877689 0.14972567 -0.081751244 -0.026341362 -406.80884 0 610200 -406.80884 -406.80884 0.0055843239 0.0066910024 -0.014864096 0.024926065 -406.80884 0 610247 -406.80884 -406.80884 -0.00077389164 0.002693749 -0.0020157411 -0.0029996828 -406.80884 0 Loop time of 0.386725 on 1 procs for 908 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.808650508 -406.80883522 -406.80883522 Force two-norm initial, final = 0.164547 6.41434e-06 Force max component initial, final = 0.153494 2.57261e-06 Final line search alpha, max atom move = 1 2.57261e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31606 | 0.31606 | 0.31606 | 0.0 | 81.73 Neigh | 0.0074313 | 0.0074313 | 0.0074313 | 0.0 | 1.92 Comm | 0.01544 | 0.01544 | 0.01544 | 0.0 | 3.99 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.04 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.18 Other | | 0.04694 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 610247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610247 -406.8111 -406.8111 -10.678365 3.1785072 -0.67624974 -34.537351 -406.8111 0 610300 -406.81116 -406.81116 1.251791 8.2777101 6.7689048 -11.291242 -406.81116 0 610400 -406.81116 -406.81116 0.0097699444 0.98131008 -0.13010539 -0.82189486 -406.81116 0 610500 -406.81117 -406.81117 -0.88085789 -0.88603054 -0.82108228 -0.93546085 -406.81117 0 610600 -406.81117 -406.81117 -0.037059286 -0.82517524 0.41103149 0.30296589 -406.81117 0 610700 -406.81117 -406.81117 6.1399999e-05 0.00027374166 0.00016430831 -0.00025384997 -406.81117 0 610800 -406.81117 -406.81117 -2.2501047e-05 -3.0194897e-05 -1.4151478e-05 -2.3156766e-05 -406.81117 0 610900 -406.81117 -406.81117 1.96229e-07 2.3541445e-07 1.8828899e-07 1.6498357e-07 -406.81117 0 610937 -406.81117 -406.81117 -1.2276942e-08 -2.2740001e-08 -1.6620716e-08 2.5298892e-09 -406.81117 0 Loop time of 0.301167 on 1 procs for 690 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.811096485 -406.811165151 -406.811165151 Force two-norm initial, final = 0.0448677 2.95495e-11 Force max component initial, final = 0.029622 1.95034e-11 Final line search alpha, max atom move = 1 1.95034e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24587 | 0.24587 | 0.24587 | 0.0 | 81.64 Neigh | 0.0067599 | 0.0067599 | 0.0067599 | 0.0 | 2.24 Comm | 0.011772 | 0.011772 | 0.011772 | 0.0 | 3.91 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.18 Other | | 0.03611 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 610937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610937 -406.82805 -406.82805 -64.936914 39.696456 1.6692246 -236.17642 -406.82805 0 611000 -406.82832 -406.82832 -5.3588675 -9.2893214 8.8121692 -15.59945 -406.82832 0 611100 -406.82833 -406.82833 0.41943733 0.4008108 0.38972469 0.46777652 -406.82833 0 611200 -406.82833 -406.82833 -0.58274794 -0.52826626 -0.54189477 -0.67808278 -406.82833 0 611300 -406.82833 -406.82833 -0.00010664038 0.0010218376 -0.0015446372 0.00020287847 -406.82833 0 611400 -406.82833 -406.82833 -6.6283317e-08 -1.1518081e-07 -2.5886429e-07 1.7519514e-07 -406.82833 0 611458 -406.82833 -406.82833 2.1023947e-10 7.1499928e-09 -1.6649941e-09 -4.8542803e-09 -406.82833 0 Loop time of 0.230433 on 1 procs for 521 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.828054124 -406.828334755 -406.828334755 Force two-norm initial, final = 0.216068 1.08026e-11 Force max component initial, final = 0.202562 6.13176e-12 Final line search alpha, max atom move = 1 6.13176e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18457 | 0.18457 | 0.18457 | 0.0 | 80.10 Neigh | 0.0093436 | 0.0093436 | 0.0093436 | 0.0 | 4.05 Comm | 0.0092151 | 0.0092151 | 0.0092151 | 0.0 | 4.00 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.17 Other | | 0.02683 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611458 -406.86086 -406.86086 -95.091497 107.90307 16.024548 -409.20211 -406.86086 0 611500 -406.86158 -406.86158 -5.4067086 -20.095999 21.869535 -17.993661 -406.86158 0 611600 -406.86163 -406.86163 3.7214464 3.2441122 4.3630638 3.5571632 -406.86163 0 611700 -406.86163 -406.86163 -0.3047701 -0.72496059 0.0014999433 -0.19084966 -406.86163 0 611800 -406.86163 -406.86163 -0.10985522 -1.1679075 0.65101593 0.18732594 -406.86163 0 611900 -406.86163 -406.86163 -0.016735229 -0.040446747 -0.094366792 0.084607852 -406.86163 0 612000 -406.86163 -406.86163 0.003130552 0.0056024979 0.0021291986 0.0016599597 -406.86163 0 612100 -406.86163 -406.86163 -2.0703325e-05 -2.3243067e-05 -3.3860908e-05 -5.0059998e-06 -406.86163 0 612200 -406.86163 -406.86163 2.2970391e-07 4.6874286e-06 3.0970098e-06 -7.0953267e-06 -406.86163 0 612300 -406.86163 -406.86163 -1.6096735e-08 -1.5558666e-08 -1.4878206e-08 -1.7853332e-08 -406.86163 0 612305 -406.86163 -406.86163 9.6345329e-09 1.5435541e-08 6.4440224e-09 7.0240355e-09 -406.86163 0 Loop time of 0.380248 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.860860079 -406.861626664 -406.861626664 Force two-norm initial, final = 0.379349 1.56761e-11 Force max component initial, final = 0.350935 1.32354e-11 Final line search alpha, max atom move = 1 1.32354e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30504 | 0.30504 | 0.30504 | 0.0 | 80.22 Neigh | 0.014284 | 0.014284 | 0.014284 | 0.0 | 3.76 Comm | 0.015154 | 0.015154 | 0.015154 | 0.0 | 3.99 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.04 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.18 Other | | 0.04493 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612305 -406.91151 -406.91151 -107.53364 201.05187 36.545188 -560.19799 -406.91151 0 612400 -406.91293 -406.91293 -1.6857979 -0.37296931 -1.4336142 -3.2508103 -406.91293 0 612500 -406.91294 -406.91294 -0.51521083 -0.74471373 -0.83289901 0.031980257 -406.91294 0 612600 -406.91294 -406.91294 -0.55491978 -0.94739194 -0.25718273 -0.46018468 -406.91294 0 612700 -406.91294 -406.91294 0.45737829 0.20613379 0.36716421 0.79883687 -406.91294 0 612800 -406.91294 -406.91294 -0.0004704156 -0.071373573 -0.028646561 0.098608887 -406.91294 0 612900 -406.91294 -406.91294 0.0050854862 -0.039381046 -0.020418573 0.075056078 -406.91294 0 613000 -406.91294 -406.91294 -0.0036630234 0.0083450267 -0.0011201206 -0.018213976 -406.91294 0 613100 -406.91294 -406.91294 0.0029494956 0.0029271795 0.0045469303 0.001374377 -406.91294 0 613200 -406.91294 -406.91294 -0.0017375069 -0.0042249433 0.0031187658 -0.0041063432 -406.91294 0 613300 -406.91294 -406.91294 -5.3441033e-06 -0.00038459645 -0.00010850533 0.00047706947 -406.91294 0 613400 -406.91294 -406.91294 -7.4841785e-07 1.2439905e-06 1.9035302e-06 -5.3927743e-06 -406.91294 0 613431 -406.91294 -406.91294 4.0740318e-08 3.1681129e-07 1.3606027e-07 -3.3065061e-07 -406.91294 0 Loop time of 0.49857 on 1 procs for 1126 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.911510279 -406.912937575 -406.912937575 Force two-norm initial, final = 0.532457 4.16209e-10 Force max component initial, final = 0.480374 2.83559e-10 Final line search alpha, max atom move = 1 2.83559e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40325 | 0.40325 | 0.40325 | 0.0 | 80.88 Neigh | 0.015074 | 0.015074 | 0.015074 | 0.0 | 3.02 Comm | 0.019914 | 0.019914 | 0.019914 | 0.0 | 3.99 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.04 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.18 Other | | 0.05927 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613431 -406.98098 -406.98098 -81.752833 338.87967 67.37939 -651.51755 -406.98098 0 613500 -406.98289 -406.98289 9.7183893 5.984641 -2.4647386 25.635265 -406.98289 0 613600 -406.98292 -406.98292 -1.7255419 0.41083928 -5.7723714 0.18490648 -406.98292 0 613700 -406.98292 -406.98292 -0.11817358 -0.66975257 0.97548544 -0.6602536 -406.98292 0 613800 -406.98292 -406.98292 0.039381166 0.057666419 0.012681541 0.047795538 -406.98292 0 613900 -406.98292 -406.98292 -0.00012451562 0.0017477773 -0.0017313732 -0.00038995096 -406.98292 0 614000 -406.98292 -406.98292 -1.3516692e-05 -1.2425418e-05 -1.3926339e-05 -1.4198318e-05 -406.98292 0 614040 -406.98292 -406.98292 -4.7269351e-07 -1.0072672e-06 -2.3386232e-06 1.9278099e-06 -406.98292 0 Loop time of 0.280773 on 1 procs for 609 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.980977682 -406.982917365 -406.982917365 Force two-norm initial, final = 0.655234 2.74188e-09 Force max component initial, final = 0.558599 2.00488e-09 Final line search alpha, max atom move = 1 2.00488e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22013 | 0.22013 | 0.22013 | 0.0 | 78.40 Neigh | 0.01587 | 0.01587 | 0.01587 | 0.0 | 5.65 Comm | 0.011562 | 0.011562 | 0.011562 | 0.0 | 4.12 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.04 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.18 Other | | 0.03261 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614040 -407.06865 -407.06865 -1.822161 542.07666 112.6871 -660.23024 -407.06865 0 614100 -407.07067 -407.07067 -3.9545132 22.832259 -42.078859 7.3830601 -407.07067 0 614200 -407.07072 -407.07072 1.1443004 0.46457372 1.5743766 1.3939508 -407.07072 0 614300 -407.07072 -407.07072 -0.078309298 -0.18449787 -0.10481155 0.054381524 -407.07072 0 614400 -407.07072 -407.07072 0.0027912452 0.13599643 -0.060331443 -0.067291256 -407.07072 0 614500 -407.07072 -407.07072 -0.00079184498 -0.0001145826 -0.0082316842 0.0059707319 -407.07072 0 614600 -407.07072 -407.07072 3.8563078e-07 4.1980202e-05 2.7948726e-05 -6.8772036e-05 -407.07072 0 614700 -407.07072 -407.07072 8.8634677e-08 4.117704e-08 6.4230822e-08 1.6049617e-07 -407.07072 0 Loop time of 0.308233 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.068646835 -407.070723552 -407.070723552 Force two-norm initial, final = 0.759113 2.40121e-10 Force max component initial, final = 0.565989 1.37619e-10 Final line search alpha, max atom move = 1 1.37619e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24464 | 0.24464 | 0.24464 | 0.0 | 79.37 Neigh | 0.013949 | 0.013949 | 0.013949 | 0.0 | 4.53 Comm | 0.012843 | 0.012843 | 0.012843 | 0.0 | 4.17 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.18 Other | | 0.03614 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614700 -407.17343 -407.17343 113.42704 793.23495 165.37219 -618.32603 -407.17343 0 614800 -407.17538 -407.17538 2.6665833 15.455858 -16.884879 9.428771 -407.17538 0 614900 -407.1754 -407.1754 0.36926475 0.14352767 0.61930288 0.34496369 -407.1754 0 615000 -407.1754 -407.1754 0.016628793 -0.09527879 -0.028287101 0.17345227 -407.1754 0 615100 -407.1754 -407.1754 -0.070761477 -0.16253447 0.19720049 -0.24695045 -407.1754 0 615200 -407.1754 -407.1754 -0.01440153 0.0332814 -0.026476382 -0.050009608 -407.1754 0 615300 -407.1754 -407.1754 -0.0012808373 -0.00061568229 -0.0025389763 -0.00068785335 -407.1754 0 615400 -407.1754 -407.1754 -0.00046201786 -0.0016030702 0.0013333936 -0.0011163769 -407.1754 0 615500 -407.1754 -407.1754 2.141858e-07 8.0077653e-07 4.481619e-07 -6.0638102e-07 -407.1754 0 615600 -407.1754 -407.1754 -1.9523593e-08 3.4024582e-09 -3.8124489e-08 -2.3848747e-08 -407.1754 0 615642 -407.1754 -407.1754 -3.5327269e-10 -9.1661576e-10 -5.2184253e-10 3.7864021e-10 -407.1754 0 Loop time of 0.416858 on 1 procs for 942 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.173427158 -407.175403523 -407.175403523 Force two-norm initial, final = 0.88913 1.71057e-12 Force max component initial, final = 0.679946 7.85358e-13 Final line search alpha, max atom move = 1 7.85358e-13 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33411 | 0.33411 | 0.33411 | 0.0 | 80.15 Neigh | 0.014557 | 0.014557 | 0.014557 | 0.0 | 3.49 Comm | 0.017057 | 0.017057 | 0.017057 | 0.0 | 4.09 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.04 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.18 Other | | 0.0502 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615642 -407.29342 -407.29342 306.21774 1185.1258 226.52138 -492.99397 -407.29342 0 615700 -407.29495 -407.29495 -6.7584971 -8.7637811 -13.175467 1.663757 -407.29495 0 615800 -407.29499 -407.29499 -2.2313784 -1.9237714 0.38536045 -5.1557243 -407.29499 0 615900 -407.29499 -407.29499 0.15828637 0.043112966 0.60954071 -0.17779455 -407.29499 0 616000 -407.29499 -407.29499 -9.8321583e-05 0.0043383234 0.0015655057 -0.0061987939 -407.29499 0 616100 -407.29499 -407.29499 -0.00017461012 -5.2353666e-05 -0.00026841399 -0.00020306271 -407.29499 0 616107 -407.29499 -407.29499 1.0916026e-05 1.009171e-05 9.7907347e-06 1.2865632e-05 -407.29499 0 Loop time of 0.208381 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.293416218 -407.294989758 -407.294989758 Force two-norm initial, final = 1.12534 2.87541e-08 Force max component initial, final = 1.01586 1.10337e-08 Final line search alpha, max atom move = 1 1.10337e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15781 | 0.15781 | 0.15781 | 0.0 | 75.73 Neigh | 0.017384 | 0.017384 | 0.017384 | 0.0 | 8.34 Comm | 0.0089071 | 0.0089071 | 0.0089071 | 0.0 | 4.27 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.16 Other | | 0.02386 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616107 -407.42308 -407.42308 553.66701 1652.8966 294.87988 -286.77549 -407.42308 0 616200 -407.4242 -407.4242 10.588923 0.12781982 12.534309 19.104641 -407.4242 0 616300 -407.42421 -407.42421 -2.137917 -0.93726963 -3.5825136 -1.8939677 -407.42421 0 616400 -407.42421 -407.42421 -1.1340145 -2.0234091 0.58352165 -1.9621561 -407.42421 0 616500 -407.42421 -407.42421 -0.2738939 -0.34036457 -0.22221131 -0.25910582 -407.42421 0 616600 -407.42421 -407.42421 9.1982338e-05 -0.0002493118 0.00087873178 -0.00035347297 -407.42421 0 616700 -407.42421 -407.42421 6.5618268e-06 5.9910911e-06 8.0525607e-06 5.6418285e-06 -407.42421 0 616800 -407.42421 -407.42421 3.787792e-08 2.2650407e-07 1.238724e-07 -2.3674271e-07 -407.42421 0 616900 -407.42421 -407.42421 -4.9407636e-10 2.8301485e-09 -1.6760288e-09 -2.6363487e-09 -407.42421 0 616938 -407.42421 -407.42421 -7.9314991e-09 -4.2427698e-09 -1.2581835e-08 -6.9698927e-09 -407.42421 0 Loop time of 0.400992 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.423080179 -407.424211036 -407.424211036 Force two-norm initial, final = 1.46269 1.28979e-11 Force max component initial, final = 1.41702 1.07923e-11 Final line search alpha, max atom move = 1 1.07923e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31355 | 0.31355 | 0.31355 | 0.0 | 78.19 Neigh | 0.020586 | 0.020586 | 0.020586 | 0.0 | 5.13 Comm | 0.016773 | 0.016773 | 0.016773 | 0.0 | 4.18 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.04 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.17 Other | | 0.04924 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616938 -407.55022 -407.55022 632.80254 1768.9093 303.21158 -173.71328 -407.55022 0 617000 -407.55109 -407.55109 -0.026681519 -0.93158088 1.7979662 -0.9464299 -407.55109 0 617100 -407.55109 -407.55109 0.72584643 1.7201569 0.061916647 0.39546571 -407.55109 0 617200 -407.55109 -407.55109 0.16366344 -0.19782366 0.23738997 0.45142403 -407.55109 0 617300 -407.55109 -407.55109 0.003081944 0.03991892 -0.051174959 0.020501871 -407.55109 0 617400 -407.55109 -407.55109 0.00085427877 0.0087562727 -0.0020156394 -0.004177797 -407.55109 0 617500 -407.55109 -407.55109 2.5833336e-07 -1.3357143e-05 8.2336838e-05 -6.8204695e-05 -407.55109 0 617600 -407.55109 -407.55109 7.6047795e-08 -8.7426811e-07 2.6607605e-06 -1.558349e-06 -407.55109 0 617655 -407.55109 -407.55109 3.7663322e-09 1.6126032e-08 -3.5373191e-09 -1.289716e-09 -407.55109 0 Loop time of 0.303381 on 1 procs for 717 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.550215933 -407.55109374 -407.55109374 Force two-norm initial, final = 1.54699 2.68906e-10 Force max component initial, final = 1.517 7.10509e-11 Final line search alpha, max atom move = 1 7.10509e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24536 | 0.24536 | 0.24536 | 0.0 | 80.88 Neigh | 0.0084755 | 0.0084755 | 0.0084755 | 0.0 | 2.79 Comm | 0.012112 | 0.012112 | 0.012112 | 0.0 | 3.99 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.17 Other | | 0.03679 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 617655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617655 -407.65984 -407.65984 343.36456 1102.3602 256.06355 -328.33006 -407.65984 0 617700 -407.6608 -407.6608 -1.9230359 17.039538 -59.016553 36.207908 -407.6608 0 617800 -407.66085 -407.66085 -5.7496554 -0.38859399 -20.826547 3.9661745 -407.66085 0 617900 -407.66085 -407.66085 -0.62816859 1.4432991 0.24667814 -3.574483 -407.66085 0 618000 -407.66085 -407.66085 -0.26431465 0.42691292 -1.111591 -0.10826589 -407.66085 0 618100 -407.66085 -407.66085 -0.034799601 -0.074794643 -0.14965847 0.12005431 -407.66085 0 618200 -407.66085 -407.66085 -0.0044368448 0.010795501 0.0030168334 -0.027122868 -407.66085 0 618300 -407.66085 -407.66085 -0.001456485 -0.0045193553 -0.0062536784 0.0064035786 -407.66085 0 618363 -407.66085 -407.66085 1.2545073e-05 -0.002231094 0.0020395608 0.00022916847 -407.66085 0 Loop time of 0.317095 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.659843894 -407.660852442 -407.660852442 Force two-norm initial, final = 1.01563 2.67054e-06 Force max component initial, final = 0.945781 1.91341e-06 Final line search alpha, max atom move = 1 1.91341e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24791 | 0.24791 | 0.24791 | 0.0 | 78.18 Neigh | 0.017984 | 0.017984 | 0.017984 | 0.0 | 5.67 Comm | 0.013398 | 0.013398 | 0.013398 | 0.0 | 4.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.04 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.18 Other | | 0.0371 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618363 -407.7519 -407.7519 -134.15085 -35.267755 268.00218 -635.18696 -407.7519 0 618400 -407.75419 -407.75419 0.7381067 14.667535 12.09277 -24.545985 -407.75419 0 618500 -407.75433 -407.75433 -15.474974 -13.813137 -24.149825 -8.4619603 -407.75433 0 618600 -407.75433 -407.75433 -0.15913831 -0.77021014 0.15009907 0.14269616 -407.75433 0 618700 -407.75433 -407.75433 -0.54082305 0.1631646 -0.5152105 -1.2704233 -407.75433 0 618800 -407.75433 -407.75433 0.052624142 0.095074237 0.062462352 0.00033583703 -407.75433 0 618900 -407.75433 -407.75433 0.00035495398 -0.00015051987 0.001061248 0.00015413382 -407.75433 0 619000 -407.75433 -407.75433 3.6718643e-06 9.9506362e-06 -1.5726607e-05 1.6791564e-05 -407.75433 0 619100 -407.75433 -407.75433 1.1821681e-08 1.4131104e-08 4.2450013e-08 -2.1116074e-08 -407.75433 0 619124 -407.75433 -407.75433 5.6003258e-09 -9.0508756e-09 1.2168797e-08 1.3683056e-08 -407.75433 0 Loop time of 0.342518 on 1 procs for 761 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.751898955 -407.754333525 -407.754333525 Force two-norm initial, final = 0.619218 4.79221e-11 Force max component initial, final = 0.545084 1.17442e-11 Final line search alpha, max atom move = 1 1.17442e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27164 | 0.27164 | 0.27164 | 0.0 | 79.31 Neigh | 0.01538 | 0.01538 | 0.01538 | 0.0 | 4.49 Comm | 0.014128 | 0.014128 | 0.014128 | 0.0 | 4.12 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.05 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.19 Other | | 0.04057 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619124 -407.83661 -407.83661 -516.62746 -1006.3015 331.17325 -874.7541 -407.83661 0 619200 -407.84078 -407.84078 30.754709 -5.3070943 64.314683 33.256538 -407.84078 0 619300 -407.84085 -407.84085 -3.4326861 -2.0856164 -8.4171938 0.20475181 -407.84085 0 619400 -407.84085 -407.84085 -0.27343398 0.10928537 -1.7407119 0.81112465 -407.84085 0 619500 -407.84085 -407.84085 -0.00016311967 0.096224005 -0.0038582416 -0.092855123 -407.84085 0 619600 -407.84085 -407.84085 2.8879599e-05 -5.4359306e-05 -0.0010944706 0.0012354687 -407.84085 0 619700 -407.84085 -407.84085 5.4993203e-06 5.7692189e-06 5.5698334e-06 5.1589085e-06 -407.84085 0 619800 -407.84085 -407.84085 -1.2382441e-07 -1.4240077e-07 -8.126393e-08 -1.4780852e-07 -407.84085 0 619850 -407.84085 -407.84085 3.2154192e-09 -1.4531647e-08 1.2398511e-09 2.2938053e-08 -407.84085 0 Loop time of 0.33211 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.836608265 -407.840854549 -407.840854549 Force two-norm initial, final = 1.2025 2.61899e-11 Force max component initial, final = 0.863438 1.968e-11 Final line search alpha, max atom move = 1 1.968e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25649 | 0.25649 | 0.25649 | 0.0 | 77.23 Neigh | 0.021861 | 0.021861 | 0.021861 | 0.0 | 6.58 Comm | 0.014313 | 0.014313 | 0.014313 | 0.0 | 4.31 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.04 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.19 Other | | 0.03871 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619850 -407.9101 -407.9101 -645.76556 -1450.2505 396.13036 -883.1765 -407.9101 0 619900 -407.91421 -407.91421 -28.643053 48.168613 -99.775747 -34.322024 -407.91421 0 620000 -407.91442 -407.91442 -3.8812295 -2.7767864 -6.9606819 -1.9062202 -407.91442 0 620100 -407.91443 -407.91443 0.055541294 1.0438411 -0.3578815 -0.51933567 -407.91443 0 620200 -407.91443 -407.91443 0.0080273953 0.022625791 0.0075191178 -0.0060627233 -407.91443 0 620300 -407.91443 -407.91443 -0.0010126388 -0.0012920553 -0.00071184475 -0.0010340165 -407.91443 0 620386 -407.91443 -407.91443 -5.6998314e-06 -4.1538741e-06 -7.0110769e-06 -5.9345433e-06 -407.91443 0 Loop time of 0.244932 on 1 procs for 536 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.910095445 -407.914428139 -407.914428139 Force two-norm initial, final = 1.51425 9.05182e-09 Force max component initial, final = 1.24389 6.00726e-09 Final line search alpha, max atom move = 1 6.00726e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18483 | 0.18483 | 0.18483 | 0.0 | 75.46 Neigh | 0.021419 | 0.021419 | 0.021419 | 0.0 | 8.74 Comm | 0.010408 | 0.010408 | 0.010408 | 0.0 | 4.25 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.16 Other | | 0.02778 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620386 -407.95882 -407.95882 -466.50692 -1333.5663 515.81062 -581.76506 -407.95882 0 620400 -407.96099 -407.96099 21.644183 8.6392162 40.036176 16.257157 -407.96099 0 620500 -407.96129 -407.96129 9.3076074 19.137044 -8.9354084 17.721186 -407.96129 0 620600 -407.96131 -407.96131 -6.2052585 -8.1653739 -5.8120715 -4.63833 -407.96131 0 620700 -407.96131 -407.96131 -0.049006442 0.3481278 -0.44085345 -0.054293671 -407.96131 0 620800 -407.96131 -407.96131 0.0027538154 -0.011640614 0.01260514 0.0072969205 -407.96131 0 620900 -407.96131 -407.96131 0.00057214512 0.00055326118 0.00048697301 0.00067620118 -407.96131 0 621000 -407.96131 -407.96131 3.9079241e-07 8.9001148e-07 3.9686692e-06 -3.6863035e-06 -407.96131 0 621089 -407.96131 -407.96131 9.0942267e-10 -3.4670184e-10 -1.3326942e-09 4.407664e-09 -407.96131 0 Loop time of 0.387791 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.958823336 -407.961307089 -407.961307089 Force two-norm initial, final = 1.33431 7.97549e-12 Force max component initial, final = 1.14333 3.77833e-12 Final line search alpha, max atom move = 1 3.77833e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29737 | 0.29737 | 0.29737 | 0.0 | 76.68 Neigh | 0.023398 | 0.023398 | 0.023398 | 0.0 | 6.03 Comm | 0.016285 | 0.016285 | 0.016285 | 0.0 | 4.20 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.20 Other | | 0.04982 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621089 -407.97551 -407.97551 -84.6831 -841.85633 677.10934 -89.302311 -407.97551 0 621100 -407.97622 -407.97622 32.002333 17.159454 45.504021 33.343524 -407.97622 0 621200 -407.97631 -407.97631 8.0424682 1.6323204 3.1698043 19.32528 -407.97631 0 621300 -407.97631 -407.97631 1.3138935 1.2558571 1.1185572 1.5672661 -407.97631 0 621400 -407.97631 -407.97631 0.069604644 0.16822367 0.077325477 -0.036735213 -407.97631 0 621422 -407.97631 -407.97631 0.02032426 0.027872378 -0.0024839653 0.035584367 -407.97631 0 Loop time of 0.148116 on 1 procs for 333 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.975513281 -407.976314263 -407.976314263 Force two-norm initial, final = 0.932716 5.73145e-05 Force max component initial, final = 0.721556 3.04986e-05 Final line search alpha, max atom move = 1 3.04986e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11405 | 0.11405 | 0.11405 | 0.0 | 77.00 Neigh | 0.010399 | 0.010399 | 0.010399 | 0.0 | 7.02 Comm | 0.0062168 | 0.0062168 | 0.0062168 | 0.0 | 4.20 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.04 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.16 Other | | 0.01715 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 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 : 621422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621422 -407.96061 -407.96061 270.42726 -350.57384 820.45831 341.39729 -407.96061 0 621500 -407.96168 -407.96168 32.465805 24.366109 42.225378 30.805929 -407.96168 0 621600 -407.96169 -407.96169 -0.37007795 -1.2086449 -0.80477004 0.90318106 -407.96169 0 621700 -407.96169 -407.96169 0.59354155 1.1922094 0.74148381 -0.15306852 -407.96169 0 621800 -407.96169 -407.96169 -0.012429639 -0.042891497 0.004723526 0.00087905518 -407.96169 0 621900 -407.96169 -407.96169 0.033449011 0.034335248 0.025221065 0.040790721 -407.96169 0 621960 -407.96169 -407.96169 -0.00025485087 0.00026188918 -0.00050372928 -0.00052271251 -407.96169 0 Loop time of 0.222054 on 1 procs for 538 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 = -407.960609705 -407.961694053 -407.961694053 Force two-norm initial, final = 0.828045 7.27147e-07 Force max component initial, final = 0.703189 4.48043e-07 Final line search alpha, max atom move = 1 4.48043e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1692 | 0.1692 | 0.1692 | 0.0 | 76.20 Neigh | 0.015377 | 0.015377 | 0.015377 | 0.0 | 6.92 Comm | 0.0097868 | 0.0097868 | 0.0097868 | 0.0 | 4.41 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.18 Other | | 0.02721 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 62 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 : 621960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621960 -407.92085 -407.92085 494.82436 -48.035168 918.62012 613.88813 -407.92085 0 622000 -407.92278 -407.92278 17.229469 -20.722787 79.390937 -6.9797448 -407.92278 0 622100 -407.92292 -407.92292 -2.0853983 2.2442026 -5.606084 -2.8943134 -407.92292 0 622200 -407.92292 -407.92292 0.81584063 0.94415092 0.78328812 0.72008287 -407.92292 0 622300 -407.92292 -407.92292 0.2365838 0.11756854 0.5674429 0.024739958 -407.92292 0 622400 -407.92293 -407.92293 0.0062281075 0.038341392 -0.0046155308 -0.015041538 -407.92293 0 622440 -407.92293 -407.92293 0.0027611447 0.0015351488 0.003094987 0.0036532985 -407.92293 0 Loop time of 0.212012 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.920854166 -407.922925068 -407.922925068 Force two-norm initial, final = 0.965582 5.01495e-06 Force max component initial, final = 0.787467 3.13224e-06 Final line search alpha, max atom move = 1 3.13224e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.159 | 0.159 | 0.159 | 0.0 | 75.00 Neigh | 0.017556 | 0.017556 | 0.017556 | 0.0 | 8.28 Comm | 0.0094674 | 0.0094674 | 0.0094674 | 0.0 | 4.47 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.18 Other | | 0.02553 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622440 -407.86357 -407.86357 555.41198 6.867523 936.67296 722.69545 -407.86357 0 622500 -407.86613 -407.86613 4.5079174 7.9975775 6.2085135 -0.68233868 -407.86613 0 622600 -407.8662 -407.8662 3.8419729 5.0974513 1.4116395 5.016828 -407.8662 0 622700 -407.8662 -407.8662 -0.046083887 -0.044661536 0.068598033 -0.16218816 -407.8662 0 622800 -407.8662 -407.8662 -0.015135061 0.14919286 0.058035212 -0.25263326 -407.8662 0 622900 -407.8662 -407.8662 0.012739915 -0.015016118 -0.017281269 0.070517132 -407.8662 0 623000 -407.8662 -407.8662 0.019304922 0.01551625 0.016478679 0.025919836 -407.8662 0 623100 -407.8662 -407.8662 0.0073772969 0.02257736 0.014557892 -0.015003361 -407.8662 0 623200 -407.8662 -407.8662 3.4563257e-06 4.287685e-06 8.5322242e-06 -2.4509321e-06 -407.8662 0 623269 -407.8662 -407.8662 -3.0326149e-08 -2.896513e-07 3.5272934e-07 -1.540565e-07 -407.8662 0 Loop time of 0.347821 on 1 procs for 829 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.86356577 -407.866197236 -407.866197236 Force two-norm initial, final = 1.03489 1.12815e-09 Force max component initial, final = 0.803205 3.02456e-10 Final line search alpha, max atom move = 1 3.02456e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26723 | 0.26723 | 0.26723 | 0.0 | 76.83 Neigh | 0.021151 | 0.021151 | 0.021151 | 0.0 | 6.08 Comm | 0.015724 | 0.015724 | 0.015724 | 0.0 | 4.52 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.04 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.19 Other | | 0.04292 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623269 -407.79756 -407.79756 429.92176 -164.27514 806.6554 647.38501 -407.79756 0 623300 -407.79957 -407.79957 61.696792 76.682839 -39.117748 147.52528 -407.79957 0 623400 -407.79975 -407.79975 -10.504021 -3.5773676 -26.473861 -1.4608348 -407.79975 0 623500 -407.79975 -407.79975 0.20634959 2.2965988 -0.19395829 -1.4835918 -407.79975 0 623600 -407.79975 -407.79975 -0.050778421 0.14755351 -0.011564172 -0.2883246 -407.79975 0 623662 -407.79975 -407.79975 -0.0037689502 -0.003498499 -0.0037832087 -0.0040251428 -407.79975 0 Loop time of 0.174645 on 1 procs for 393 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.79755661 -407.799751356 -407.799751356 Force two-norm initial, final = 0.916226 1.44528e-05 Force max component initial, final = 0.691979 3.45332e-06 Final line search alpha, max atom move = 1 3.45332e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12934 | 0.12934 | 0.12934 | 0.0 | 74.06 Neigh | 0.016446 | 0.016446 | 0.016446 | 0.0 | 9.42 Comm | 0.0080192 | 0.0080192 | 0.0080192 | 0.0 | 4.59 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.16 Other | | 0.0205 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623662 -407.73428 -407.73428 204.38296 -399.55776 562.52688 450.17977 -407.73428 0 623700 -407.73539 -407.73539 -35.35349 -73.754296 -77.670879 45.364704 -407.73539 0 623800 -407.73545 -407.73545 2.07488 1.2600902 2.7258081 2.2387416 -407.73545 0 623900 -407.73545 -407.73545 -2.2912263 -3.765139 1.2412814 -4.3498214 -407.73545 0 624000 -407.73545 -407.73545 -0.0016125219 0.00087033555 -0.016305646 0.010597745 -407.73545 0 624100 -407.73545 -407.73545 5.2057697e-05 2.2822777e-05 8.8372839e-05 4.4977476e-05 -407.73545 0 624125 -407.73545 -407.73545 8.4061402e-07 -1.6946017e-06 5.5715233e-06 -1.3550795e-06 -407.73545 0 Loop time of 0.199293 on 1 procs for 463 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.734282833 -407.735452403 -407.735452403 Force two-norm initial, final = 0.71764 1.73203e-08 Force max component initial, final = 0.482714 4.78029e-09 Final line search alpha, max atom move = 1 4.78029e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15082 | 0.15082 | 0.15082 | 0.0 | 75.68 Neigh | 0.01512 | 0.01512 | 0.01512 | 0.0 | 7.59 Comm | 0.0089402 | 0.0089402 | 0.0089402 | 0.0 | 4.49 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.05 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.18 Other | | 0.02394 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624125 -407.68358 -407.68358 19.464419 -499.28224 298.42687 259.24863 -407.68358 0 624200 -407.684 -407.684 -2.5922658 -2.5830729 -2.6419907 -2.5517339 -407.684 0 624300 -407.68401 -407.68401 -1.0569608 2.1465308 -2.1296195 -3.1877938 -407.68401 0 624400 -407.68401 -407.68401 -0.5869391 -0.49200078 -0.34458528 -0.92423126 -407.68401 0 624500 -407.68401 -407.68401 0.49804202 -0.93489551 1.3618001 1.0672215 -407.68401 0 624600 -407.68401 -407.68401 0.35150972 -0.11418852 0.66330909 0.50540858 -407.68401 0 624700 -407.68401 -407.68401 -0.049008003 -0.28557739 -0.6813165 0.81986988 -407.68401 0 624800 -407.68401 -407.68401 -0.004220463 0.016759879 0.010824584 -0.040245852 -407.68401 0 624900 -407.68401 -407.68401 -0.0020774667 0.015440288 0.012268929 -0.033941617 -407.68401 0 625000 -407.68401 -407.68401 2.6755713e-05 -0.0012331628 0.00077761486 0.00053581504 -407.68401 0 625100 -407.68401 -407.68401 0.00012075597 0.00021756063 -4.3525729e-05 0.00018823301 -407.68401 0 625200 -407.68401 -407.68401 1.0417488e-06 1.7522011e-06 7.9814744e-07 5.7489783e-07 -407.68401 0 625300 -407.68401 -407.68401 1.1304774e-08 1.4169456e-08 1.1746056e-08 7.9988099e-09 -407.68401 0 625400 -407.68401 -407.68401 -2.9823915e-09 -1.481609e-09 -2.4988429e-09 -4.9667227e-09 -407.68401 0 625450 -407.68401 -407.68401 1.1799986e-09 1.3695233e-09 8.9826925e-10 1.2722032e-09 -407.68401 0 Loop time of 0.53087 on 1 procs for 1325 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.683578225 -407.6840147 -407.6840147 Force two-norm initial, final = 0.550857 2.40124e-12 Force max component initial, final = 0.428521 1.17586e-12 Final line search alpha, max atom move = 1 1.17586e-12 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42784 | 0.42784 | 0.42784 | 0.0 | 80.59 Neigh | 0.010891 | 0.010891 | 0.010891 | 0.0 | 2.05 Comm | 0.022467 | 0.022467 | 0.022467 | 0.0 | 4.23 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.04 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.18 Other | | 0.06849 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625450 -407.64896 -407.64896 -87.727152 -452.17535 61.826018 127.16788 -407.64896 0 625500 -407.64906 -407.64906 -6.4159807 -16.486831 4.4356339 -7.1967447 -407.64906 0 625600 -407.64907 -407.64907 -0.23276268 -0.55711191 -0.024869066 -0.11630705 -407.64907 0 625700 -407.64907 -407.64907 -0.035786438 0.010138038 -0.02155529 -0.095942063 -407.64907 0 625800 -407.64907 -407.64907 -0.0083588396 -0.0087146203 -0.023458234 0.007096336 -407.64907 0 625900 -407.64907 -407.64907 3.0796159e-05 3.9391359e-05 2.2544749e-05 3.0452368e-05 -407.64907 0 626000 -407.64907 -407.64907 9.3969242e-07 -4.0909219e-08 2.0942017e-06 7.6578479e-07 -407.64907 0 626100 -407.64907 -407.64907 -2.2605432e-10 4.8802214e-09 1.4907044e-09 -7.0490887e-09 -407.64907 0 626101 -407.64907 -407.64907 1.6263616e-10 -7.5574032e-09 1.2312799e-09 6.8140318e-09 -407.64907 0 Loop time of 0.260517 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.648963371 -407.649067548 -407.649067548 Force two-norm initial, final = 0.407407 1.18503e-11 Force max component initial, final = 0.388107 6.48796e-12 Final line search alpha, max atom move = 1 6.48796e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2094 | 0.2094 | 0.2094 | 0.0 | 80.38 Neigh | 0.0059469 | 0.0059469 | 0.0059469 | 0.0 | 2.28 Comm | 0.011191 | 0.011191 | 0.011191 | 0.0 | 4.30 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.05 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.18 Other | | 0.03337 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 626101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626101 -407.62893 -407.62893 -94.39996 -306.49159 -60.586941 83.878651 -407.62893 0 626200 -407.62896 -407.62896 0.94495673 -1.6351559 1.9310143 2.5390118 -407.62896 0 626300 -407.62896 -407.62896 -0.0044648648 -0.4196369 0.35787145 0.048370857 -407.62896 0 626400 -407.62896 -407.62896 0.0087035238 -0.093736504 -0.033978043 0.15382512 -407.62896 0 626500 -407.62896 -407.62896 -0.00073118548 0.0012753064 0.00097768987 -0.0044465527 -407.62896 0 626600 -407.62896 -407.62896 -1.3611019e-05 -1.1424479e-05 -2.4518041e-05 -4.8905365e-06 -407.62896 0 626700 -407.62896 -407.62896 4.7508852e-09 -2.2202214e-09 -1.9950381e-08 3.6423258e-08 -407.62896 0 626800 -407.62896 -407.62896 5.813625e-08 1.6527244e-08 8.8346391e-08 6.9535116e-08 -407.62896 0 626814 -407.62896 -407.62896 -4.2336161e-08 -5.6124869e-08 -7.5856996e-08 4.9733812e-09 -407.62896 0 Loop time of 0.281999 on 1 procs for 713 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.628926081 -407.628960155 -407.628960155 Force two-norm initial, final = 0.277827 8.13976e-11 Force max component initial, final = 0.263051 6.51002e-11 Final line search alpha, max atom move = 1 6.51002e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22826 | 0.22826 | 0.22826 | 0.0 | 80.94 Neigh | 0.0034187 | 0.0034187 | 0.0034187 | 0.0 | 1.21 Comm | 0.012327 | 0.012327 | 0.012327 | 0.0 | 4.37 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.05 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.19 Other | | 0.03732 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 626814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626814 -407.6231 -407.6231 -10.090008 -93.078284 -42.156322 104.96458 -407.6231 0 626900 -407.62313 -407.62313 -5.6557023 -9.9197102 -5.670305 -1.3770915 -407.62313 0 627000 -407.62313 -407.62313 -1.4503215 -1.1995849 -2.0866797 -1.0646999 -407.62313 0 627100 -407.62313 -407.62313 -0.51537089 -0.19933839 -0.52207123 -0.82470306 -407.62313 0 627200 -407.62313 -407.62313 -0.89628063 -2.6119016 0.16545004 -0.24239032 -407.62313 0 627300 -407.62313 -407.62313 -0.0048054959 -0.0061468614 -0.0035313643 -0.0047382621 -407.62313 0 627400 -407.62313 -407.62313 2.2713544e-06 1.8150676e-06 5.2093875e-06 -2.1039196e-07 -407.62313 0 627500 -407.62313 -407.62313 1.4266536e-08 -3.4554975e-07 -2.9426174e-07 6.826111e-07 -407.62313 0 627518 -407.62313 -407.62313 1.1757972e-08 -1.9601611e-07 1.9633454e-07 3.4955485e-08 -407.62313 0 Loop time of 0.279828 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.623099284 -407.623126355 -407.623126355 Force two-norm initial, final = 0.126537 2.41372e-10 Force max component initial, final = 0.0900818 1.68499e-10 Final line search alpha, max atom move = 1 1.68499e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22533 | 0.22533 | 0.22533 | 0.0 | 80.52 Neigh | 0.0049813 | 0.0049813 | 0.0049813 | 0.0 | 1.78 Comm | 0.012162 | 0.012162 | 0.012162 | 0.0 | 4.35 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.21 Other | | 0.03666 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 627518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627518 -407.63164 -407.63164 135.90644 170.27846 69.169279 168.27158 -407.63164 0 627600 -407.6317 -407.6317 5.2516648 13.509061 -7.2472848 9.4932183 -407.6317 0 627700 -407.6317 -407.6317 -0.18090987 -0.24578985 -0.35498294 0.058043165 -407.6317 0 627800 -407.6317 -407.6317 0.1898305 -0.027453331 -0.027827925 0.62477274 -407.6317 0 627900 -407.6317 -407.6317 -0.040159535 -0.047052108 -0.030840945 -0.042585553 -407.6317 0 627978 -407.6317 -407.6317 -3.4556654e-06 -7.1129728e-05 -2.2896702e-05 8.3659433e-05 -407.6317 0 Loop time of 0.18208 on 1 procs for 460 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.631638888 -407.631697821 -407.631697821 Force two-norm initial, final = 0.21495 1.07805e-07 Force max component initial, final = 0.146133 7.18001e-08 Final line search alpha, max atom move = 1 7.18001e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14644 | 0.14644 | 0.14644 | 0.0 | 80.42 Neigh | 0.0044491 | 0.0044491 | 0.0044491 | 0.0 | 2.44 Comm | 0.0077186 | 0.0077186 | 0.0077186 | 0.0 | 4.24 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.18 Other | | 0.02309 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 627978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627978 -407.65449 -407.65449 190.84139 364.32591 56.854278 151.344 -407.65449 0 628000 -407.65455 -407.65455 2.7749372 4.1639344 4.7684087 -0.6075314 -407.65455 0 628100 -407.65456 -407.65456 -1.156622 -1.1952543 -1.616336 -0.65827579 -407.65456 0 628200 -407.65456 -407.65456 -0.75265863 -1.8754683 -0.40875657 0.026248947 -407.65456 0 628300 -407.65456 -407.65456 -0.47223564 -0.79775588 -0.24700877 -0.37194228 -407.65456 0 628400 -407.65456 -407.65456 0.43161287 -0.0783172 0.44635335 0.92680245 -407.65456 0 628500 -407.65456 -407.65456 0.056760035 0.034395177 0.11021457 0.025670361 -407.65456 0 628600 -407.65456 -407.65456 0.069725488 0.12485148 0.059563162 0.024761816 -407.65456 0 628639 -407.65456 -407.65456 -0.019233125 -0.03516332 -0.035852504 0.013316448 -407.65456 0 Loop time of 0.258704 on 1 procs for 661 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.654486809 -407.654561394 -407.654561394 Force two-norm initial, final = 0.342706 5.20259e-05 Force max component initial, final = 0.312692 3.07774e-05 Final line search alpha, max atom move = 1 3.07774e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21042 | 0.21042 | 0.21042 | 0.0 | 81.34 Neigh | 0.0034249 | 0.0034249 | 0.0034249 | 0.0 | 1.32 Comm | 0.010819 | 0.010819 | 0.010819 | 0.0 | 4.18 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.04 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.19 Other | | 0.03346 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 628639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628639 -407.69271 -407.69271 146.18555 479.85409 -91.397847 50.100405 -407.69271 0 628700 -407.6928 -407.6928 -0.16766747 1.5541808 0.57926723 -2.6364504 -407.6928 0 628800 -407.6928 -407.6928 -0.4885835 -0.30947774 -0.45315327 -0.70311951 -407.6928 0 628900 -407.6928 -407.6928 0.10012461 0.2644038 0.37688037 -0.34091034 -407.6928 0 629000 -407.6928 -407.6928 -0.43905782 0.29182447 -0.49739481 -1.1116031 -407.6928 0 629100 -407.6928 -407.6928 0.00054316718 0.0047422909 -0.00064047592 -0.0024723135 -407.6928 0 629200 -407.6928 -407.6928 -0.00010195254 -5.4116772e-05 -0.00019608828 -5.5652579e-05 -407.6928 0 629300 -407.6928 -407.6928 1.2505547e-06 -4.5976387e-06 3.9579045e-06 4.3913984e-06 -407.6928 0 629400 -407.6928 -407.6928 -7.6514923e-09 -1.338032e-08 -6.5086657e-08 5.55125e-08 -407.6928 0 629431 -407.6928 -407.6928 6.6410592e-09 -8.7438103e-09 8.5162674e-11 2.8581825e-08 -407.6928 0 Loop time of 0.305521 on 1 procs for 792 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.692706297 -407.692800771 -407.692800771 Force two-norm initial, final = 0.422127 3.20891e-11 Force max component initial, final = 0.411897 2.45367e-11 Final line search alpha, max atom move = 1 2.45367e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24938 | 0.24938 | 0.24938 | 0.0 | 81.62 Neigh | 0.0024571 | 0.0024571 | 0.0024571 | 0.0 | 0.80 Comm | 0.012981 | 0.012981 | 0.012981 | 0.0 | 4.25 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.05 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.19 Other | | 0.03997 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 629431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629431 -407.74599 -407.74599 -29.559737 436.57805 -364.51224 -160.74502 -407.74599 0 629500 -407.74645 -407.74645 -3.9102753 2.6641007 3.0001141 -17.395041 -407.74645 0 629600 -407.74645 -407.74645 -0.0033435407 -0.77081337 0.15765722 0.60312552 -407.74645 0 629700 -407.74645 -407.74645 -0.12161992 -0.24191528 -0.059814061 -0.063130407 -407.74645 0 629775 -407.74645 -407.74645 0.0058427585 -0.026755772 0.02803565 0.016248397 -407.74645 0 Loop time of 0.153018 on 1 procs for 344 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.745988159 -407.746453774 -407.746453774 Force two-norm initial, final = 0.513924 4.13796e-05 Force max component initial, final = 0.374782 2.40735e-05 Final line search alpha, max atom move = 1 2.40735e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11758 | 0.11758 | 0.11758 | 0.0 | 76.84 Neigh | 0.0092435 | 0.0092435 | 0.0092435 | 0.0 | 6.04 Comm | 0.0067565 | 0.0067565 | 0.0067565 | 0.0 | 4.42 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.18 Other | | 0.01912 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629775 -407.8078 -407.8078 -298.89273 212.10419 -678.91182 -429.87057 -407.8078 0 629800 -407.80899 -407.80899 70.525795 75.763272 36.254814 99.559299 -407.80899 0 629900 -407.80904 -407.80904 -0.32325549 -0.28469956 0.34305765 -1.0281246 -407.80904 0 630000 -407.80904 -407.80904 0.3581163 0.22764727 -0.80180057 1.6485022 -407.80904 0 630100 -407.80904 -407.80904 -0.41224617 -0.3619979 -0.61956907 -0.25517153 -407.80904 0 630200 -407.80904 -407.80904 0.10754466 0.038921471 0.14125566 0.14245686 -407.80904 0 630300 -407.80904 -407.80904 0.015401097 -0.0028078055 0.016039895 0.032971202 -407.80904 0 630400 -407.80904 -407.80904 0.0028159503 0.0038633311 0.0022464613 0.0023380585 -407.80904 0 630500 -407.80904 -407.80904 -1.640015e-05 -0.00027892153 -0.0003304743 0.00056019538 -407.80904 0 630600 -407.80904 -407.80904 -4.0637908e-07 -3.560049e-07 -3.7976823e-07 -4.833641e-07 -407.80904 0 630664 -407.80904 -407.80904 2.7070979e-09 4.9842762e-09 7.0662287e-10 2.4303946e-09 -407.80904 0 Loop time of 0.381482 on 1 procs for 889 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.807800436 -407.809041726 -407.809041726 Force two-norm initial, final = 0.727858 6.0663e-12 Force max component initial, final = 0.582794 4.27659e-12 Final line search alpha, max atom move = 1 4.27659e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30293 | 0.30293 | 0.30293 | 0.0 | 79.41 Neigh | 0.011728 | 0.011728 | 0.011728 | 0.0 | 3.07 Comm | 0.016315 | 0.016315 | 0.016315 | 0.0 | 4.28 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.04 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.19 Other | | 0.04962 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630664 -407.8666 -407.8666 -489.69064 -1.1766223 -867.21614 -600.67917 -407.8666 0 630700 -407.86848 -407.86848 -14.052395 -31.397933 -46.558959 35.799706 -407.86848 0 630800 -407.86853 -407.86853 3.6518926 -4.2799631 9.0637148 6.1719262 -407.86853 0 630900 -407.86854 -407.86854 -0.24833128 -0.17649481 -0.058919245 -0.50957978 -407.86854 0 631000 -407.86854 -407.86854 -0.10729856 0.0062861936 -0.13989763 -0.18828424 -407.86854 0 631100 -407.86854 -407.86854 -0.013000887 -0.0036779466 -0.0076492884 -0.027675425 -407.86854 0 631146 -407.86854 -407.86854 8.3120102e-05 0.00087590335 -0.00030510665 -0.0003214364 -407.86854 0 Loop time of 0.201128 on 1 procs for 482 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.866596294 -407.868535184 -407.868535184 Force two-norm initial, final = 0.923828 4.02238e-06 Force max component initial, final = 0.744289 8.32015e-07 Final line search alpha, max atom move = 1 8.32015e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15624 | 0.15624 | 0.15624 | 0.0 | 77.68 Neigh | 0.011283 | 0.011283 | 0.011283 | 0.0 | 5.61 Comm | 0.0087013 | 0.0087013 | 0.0087013 | 0.0 | 4.33 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.04 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.17 Other | | 0.02449 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 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 : 631146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631146 -407.91286 -407.91286 -534.86167 -70.605313 -905.27221 -628.70749 -407.91286 0 631200 -407.91484 -407.91484 -26.942957 -57.035771 -5.0070409 -18.786059 -407.91484 0 631300 -407.91486 -407.91486 0.12320845 0.10875046 1.8652752 -1.6044003 -407.91486 0 631400 -407.91486 -407.91486 0.098628637 0.4390992 0.059210028 -0.20242332 -407.91486 0 631500 -407.91486 -407.91486 -0.17970923 -0.16356322 -0.14358038 -0.2319841 -407.91486 0 631600 -407.91486 -407.91486 -0.0042330655 -0.010642556 -0.0055459966 0.0034893558 -407.91486 0 631700 -407.91486 -407.91486 7.3705775e-06 0.00015908342 1.9209123e-05 -0.00015618081 -407.91486 0 631800 -407.91486 -407.91486 7.9376428e-07 6.0503106e-07 -4.3075768e-06 6.0838386e-06 -407.91486 0 631900 -407.91486 -407.91486 -5.8919167e-07 -6.1342923e-07 -4.9247756e-07 -6.6166822e-07 -407.91486 0 632000 -407.91486 -407.91486 -3.6361282e-09 -5.4303081e-08 -8.1659373e-09 5.1560634e-08 -407.91486 0 632082 -407.91486 -407.91486 -1.6044614e-09 -2.9693303e-09 -2.3753136e-09 5.3125968e-10 -407.91486 0 Loop time of 0.375332 on 1 procs for 936 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.912855916 -407.914859922 -407.914859922 Force two-norm initial, final = 0.965742 3.50776e-12 Force max component initial, final = 0.776712 2.54631e-12 Final line search alpha, max atom move = 1 2.54631e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29954 | 0.29954 | 0.29954 | 0.0 | 79.81 Neigh | 0.01053 | 0.01053 | 0.01053 | 0.0 | 2.81 Comm | 0.0161 | 0.0161 | 0.0161 | 0.0 | 4.29 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.04 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.19 Other | | 0.04831 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632082 -407.94101 -407.94101 -410.30162 104.9958 -835.01018 -500.89048 -407.94101 0 632100 -407.94228 -407.94228 -91.816372 -16.7885 -110.28069 -148.37992 -407.94228 0 632200 -407.94235 -407.94235 -1.5731443 0.76592677 -2.1481199 -3.3372396 -407.94235 0 632300 -407.94235 -407.94235 -3.5120343 -2.3840627 -2.9055858 -5.2464544 -407.94235 0 632400 -407.94235 -407.94235 0.025659317 0.00074241484 0.042805616 0.033429921 -407.94235 0 632500 -407.94235 -407.94235 0.0021207554 0.00017551993 0.0018225941 0.0043641521 -407.94235 0 632600 -407.94235 -407.94235 2.6250171e-06 -9.3253406e-06 1.4311743e-05 2.8886493e-06 -407.94235 0 632640 -407.94235 -407.94235 5.3888153e-06 7.3188647e-06 1.998831e-06 6.8487502e-06 -407.94235 0 Loop time of 0.246049 on 1 procs for 558 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.941006904 -407.942349136 -407.942349136 Force two-norm initial, final = 0.852819 9.92581e-09 Force max component initial, final = 0.716191 6.27406e-09 Final line search alpha, max atom move = 1 6.27406e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1917 | 0.1917 | 0.1917 | 0.0 | 77.91 Neigh | 0.013922 | 0.013922 | 0.013922 | 0.0 | 5.66 Comm | 0.010318 | 0.010318 | 0.010318 | 0.0 | 4.19 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.16 Other | | 0.02963 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632640 -407.94604 -407.94604 -177.07067 469.56862 -734.8333 -265.94733 -407.94604 0 632700 -407.94669 -407.94669 -16.865101 -23.187425 -9.4962352 -17.911644 -407.94669 0 632800 -407.9467 -407.9467 0.16897796 2.6299768 -3.5818673 1.4588243 -407.9467 0 632900 -407.9467 -407.9467 0.028434771 0.070119647 -0.037158181 0.052342846 -407.9467 0 633000 -407.9467 -407.9467 0.21179809 0.33270591 0.29906678 0.0036215954 -407.9467 0 633061 -407.9467 -407.9467 -0.0098643667 -0.00044550253 -0.012896461 -0.016251136 -407.9467 0 Loop time of 0.186167 on 1 procs for 421 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.946042105 -407.946696416 -407.946696416 Force two-norm initial, final = 0.786421 2.38921e-05 Force max component initial, final = 0.630108 1.39342e-05 Final line search alpha, max atom move = 1 1.39342e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14625 | 0.14625 | 0.14625 | 0.0 | 78.56 Neigh | 0.0097816 | 0.0097816 | 0.0097816 | 0.0 | 5.25 Comm | 0.0077202 | 0.0077202 | 0.0077202 | 0.0 | 4.15 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.18 Other | | 0.02203 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633061 -407.92367 -407.92367 171.14261 993.34881 -599.37328 119.4523 -407.92367 0 633100 -407.92452 -407.92452 -1.7489476 -4.3991083 0.029649095 -0.87738364 -407.92452 0 633200 -407.92453 -407.92453 0.49385459 -0.0679355 1.3562254 0.19327387 -407.92453 0 633300 -407.92453 -407.92453 -0.020875202 0.25393696 0.23140111 -0.54796367 -407.92453 0 633400 -407.92453 -407.92453 0.0061597843 0.21871518 0.46167445 -0.66191027 -407.92453 0 633500 -407.92453 -407.92453 -0.0068085373 -0.097547455 0.033317635 0.043804208 -407.92453 0 633600 -407.92453 -407.92453 0.00086893731 0.0006989896 0.00019954954 0.0017082728 -407.92453 0 633631 -407.92453 -407.92453 -4.6207e-06 2.8929913e-05 -1.082532e-05 -3.1966693e-05 -407.92453 0 Loop time of 0.248308 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.923669187 -407.924531193 -407.924531193 Force two-norm initial, final = 1.00412 1.17044e-07 Force max component initial, final = 0.851683 3.11232e-08 Final line search alpha, max atom move = 1 3.11232e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19814 | 0.19814 | 0.19814 | 0.0 | 79.80 Neigh | 0.0093417 | 0.0093417 | 0.0093417 | 0.0 | 3.76 Comm | 0.010256 | 0.010256 | 0.010256 | 0.0 | 4.13 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.04 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.17 Other | | 0.03006 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 633631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633631 -407.87225 -407.87225 484.72581 1393.7046 -467.72833 528.20121 -407.87225 0 633700 -407.87462 -407.87462 -20.012534 -21.131697 -19.130898 -19.775007 -407.87462 0 633800 -407.87464 -407.87464 3.643574 4.290099 2.6900338 3.9505891 -407.87464 0 633900 -407.87464 -407.87464 0.39875651 0.62594377 1.2022098 -0.63188406 -407.87464 0 634000 -407.87464 -407.87464 0.26751654 0.16258774 0.32362912 0.31633277 -407.87464 0 634100 -407.87464 -407.87464 -0.029199226 -0.029807034 -0.037703562 -0.020087081 -407.87464 0 634200 -407.87464 -407.87464 -0.0066541911 -0.0084852608 -0.0022901781 -0.0091871344 -407.87464 0 634300 -407.87464 -407.87464 -0.00035101354 -0.00013499331 -0.00097340969 5.5362378e-05 -407.87464 0 634383 -407.87464 -407.87464 2.622027e-05 1.4451443e-05 3.4116322e-05 3.0093046e-05 -407.87464 0 Loop time of 0.333532 on 1 procs for 752 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.872249618 -407.874638662 -407.874638662 Force two-norm initial, final = 1.35179 4.0999e-08 Force max component initial, final = 1.19505 2.92795e-08 Final line search alpha, max atom move = 1 2.92795e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26115 | 0.26115 | 0.26115 | 0.0 | 78.30 Neigh | 0.018449 | 0.018449 | 0.018449 | 0.0 | 5.53 Comm | 0.013974 | 0.013974 | 0.013974 | 0.0 | 4.19 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.17 Other | | 0.03929 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634383 -407.79882 -407.79882 563.41171 1334.6828 -381.36285 736.91522 -407.79882 0 634400 -407.80218 -407.80218 19.236545 16.79134 21.766291 19.152006 -407.80218 0 634500 -407.80242 -407.80242 -0.37807979 -2.5463556 0.5365962 0.87551998 -407.80242 0 634600 -407.80242 -407.80242 0.67816058 0.70794615 0.68432224 0.64221334 -407.80242 0 634700 -407.80242 -407.80242 -0.0039039295 0.065751618 -0.037211909 -0.040251498 -407.80242 0 634800 -407.80242 -407.80242 -4.4672746e-05 0.0013804821 -0.0032155164 0.0017010161 -407.80242 0 634900 -407.80242 -407.80242 7.993522e-06 8.1548386e-06 6.3886162e-06 9.437111e-06 -407.80242 0 634905 -407.80242 -407.80242 1.7517803e-06 2.7259658e-05 -2.6182819e-05 4.1785025e-06 -407.80242 0 Loop time of 0.245718 on 1 procs for 522 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.798817628 -407.802421799 -407.802421799 Force two-norm initial, final = 1.36805 3.28009e-08 Force max component initial, final = 1.14478 2.33708e-08 Final line search alpha, max atom move = 1 2.33708e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18934 | 0.18934 | 0.18934 | 0.0 | 77.06 Neigh | 0.01588 | 0.01588 | 0.01588 | 0.0 | 6.46 Comm | 0.010663 | 0.010663 | 0.010663 | 0.0 | 4.34 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.04 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.18 Other | | 0.02929 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634905 -407.71669 -407.71669 355.54009 724.81943 -321.80742 663.60827 -407.71669 0 635000 -407.71949 -407.71949 -7.9504383 -8.2675506 -11.280015 -4.3037489 -407.71949 0 635100 -407.71949 -407.71949 -0.59114921 1.354618 -0.43989295 -2.6881727 -407.71949 0 635200 -407.71949 -407.71949 -0.74526961 0.082851234 -1.0900745 -1.2285855 -407.71949 0 635300 -407.71949 -407.71949 0.016840652 -0.0064692442 0.011663282 0.045327917 -407.71949 0 635400 -407.71949 -407.71949 2.7631403e-05 3.6143441e-05 0.00015153408 -0.00010478332 -407.71949 0 635500 -407.71949 -407.71949 1.2131866e-06 2.2163496e-06 1.5968186e-06 -1.7360818e-07 -407.71949 0 635600 -407.71949 -407.71949 2.524565e-09 -4.4106194e-09 1.1782985e-08 2.013294e-10 -407.71949 0 635604 -407.71949 -407.71949 6.3299039e-09 6.3296438e-09 4.5646846e-09 8.0953832e-09 -407.71949 0 Loop time of 0.347781 on 1 procs for 699 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.716686629 -407.719491351 -407.719491351 Force two-norm initial, final = 0.912895 1.54422e-11 Force max component initial, final = 0.621924 6.94682e-12 Final line search alpha, max atom move = 1 6.94682e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27211 | 0.27211 | 0.27211 | 0.0 | 78.24 Neigh | 0.016897 | 0.016897 | 0.016897 | 0.0 | 4.86 Comm | 0.014627 | 0.014627 | 0.014627 | 0.0 | 4.21 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.19 Other | | 0.04338 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635604 -407.62399 -407.62399 -70.085102 -341.73676 -265.02385 396.50531 -407.62399 0 635700 -407.62525 -407.62525 8.179652 7.2728756 8.1689865 9.0970939 -407.62525 0 635800 -407.62525 -407.62525 1.0237751 0.069943663 2.4578506 0.54353092 -407.62525 0 635900 -407.62525 -407.62525 0.89933172 0.84667977 1.284219 0.5670964 -407.62525 0 636000 -407.62525 -407.62525 -0.46191465 -0.54420034 -0.34724441 -0.49429921 -407.62525 0 636100 -407.62526 -407.62526 -0.19267499 -0.052268572 -0.31464927 -0.21110712 -407.62526 0 636200 -407.62526 -407.62526 -0.13862024 -0.16455475 -0.15148319 -0.099822775 -407.62526 0 636300 -407.62526 -407.62526 -0.3598957 -0.56148588 -0.1530472 -0.36515403 -407.62526 0 636400 -407.62526 -407.62526 0.090230305 0.080479954 0.12817692 0.062034037 -407.62526 0 636500 -407.62526 -407.62526 0.0037656596 0.0049102876 0.0023931812 0.00399351 -407.62526 0 636560 -407.62526 -407.62526 0.00094620798 0.0039976408 -0.00016267045 -0.0009963464 -407.62526 0 Loop time of 0.477565 on 1 procs for 956 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.623994472 -407.625255063 -407.625255063 Force two-norm initial, final = 0.525009 3.69095e-06 Force max component initial, final = 0.340303 3.43148e-06 Final line search alpha, max atom move = 1 3.43148e-06 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3801 | 0.3801 | 0.3801 | 0.0 | 79.59 Neigh | 0.017083 | 0.017083 | 0.017083 | 0.0 | 3.58 Comm | 0.019591 | 0.019591 | 0.019591 | 0.0 | 4.10 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.04 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.18 Other | | 0.05975 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636560 -407.51025 -407.51025 -496.03725 -1362.2342 -265.87625 139.99867 -407.51025 0 636600 -407.51091 -407.51091 2.5315643 15.084457 9.9347886 -17.424553 -407.51091 0 636700 -407.51091 -407.51091 -4.4317324 -8.9518667 3.2887037 -7.6320342 -407.51091 0 636800 -407.51091 -407.51091 0.034516033 0.12628768 0.093434149 -0.11617373 -407.51091 0 636900 -407.51091 -407.51091 -0.00033763445 -0.0045962087 -0.0050912393 0.0086745446 -407.51091 0 636905 -407.51091 -407.51091 -0.059079692 -0.10512592 -0.037410417 -0.034702735 -407.51091 0 Loop time of 0.182724 on 1 procs for 345 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.510246356 -407.510912792 -407.510912792 Force two-norm initial, final = 1.19916 0.000101144 Force max component initial, final = 1.16909 9.02573e-05 Final line search alpha, max atom move = 1 9.02573e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14323 | 0.14323 | 0.14323 | 0.0 | 78.39 Neigh | 0.0078404 | 0.0078404 | 0.0078404 | 0.0 | 4.29 Comm | 0.0076416 | 0.0076416 | 0.0076416 | 0.0 | 4.18 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.04 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.18 Other | | 0.02361 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636905 -407.38179 -407.38179 -663.18198 -1773.947 -306.01893 90.419953 -407.38179 0 637000 -407.38261 -407.38261 -0.22894814 0.37133403 -0.37870556 -0.6794729 -407.38261 0 637100 -407.38261 -407.38261 -0.010567831 -0.069793942 0.0077773407 0.030313108 -407.38261 0 637200 -407.38261 -407.38261 0.0052767849 0.0058170346 0.0070163951 0.0029969249 -407.38261 0 637300 -407.38261 -407.38261 1.1497569e-08 -1.2822136e-05 1.6388241e-05 -3.5316131e-06 -407.38261 0 Loop time of 0.220923 on 1 procs for 395 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.381793776 -407.382612316 -407.382612316 Force two-norm initial, final = 1.54707 1.99986e-08 Force max component initial, final = 1.5219 1.40503e-08 Final line search alpha, max atom move = 1 1.40503e-08 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1762 | 0.1762 | 0.1762 | 0.0 | 79.76 Neigh | 0.0051341 | 0.0051341 | 0.0051341 | 0.0 | 2.32 Comm | 0.0090878 | 0.0090878 | 0.0090878 | 0.0 | 4.11 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.20 Other | | 0.02999 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 637300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637300 -407.36088 -407.36088 -32.67021 -88.933138 -131.94361 122.86612 -407.36088 0 637400 -407.36094 -407.36094 -0.19873089 -0.72700646 -0.11411748 0.24493129 -407.36094 0 637500 -407.36094 -407.36094 0.50483135 0.39786221 0.5550743 0.56155756 -407.36094 0 637600 -407.36094 -407.36094 0.10667876 0.092130881 0.009682458 0.21822295 -407.36094 0 637700 -407.36094 -407.36094 0.00026977095 0.0022680214 -0.00015776089 -0.0013009476 -407.36094 0 637738 -407.36094 -407.36094 3.7655237e-05 0.00019635787 -6.3806416e-05 -1.9585742e-05 -407.36094 0 Loop time of 0.190473 on 1 procs for 438 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.360882396 -407.360943267 -407.360943267 Force two-norm initial, final = 0.174793 3.18821e-07 Force max component initial, final = 0.113146 1.68386e-07 Final line search alpha, max atom move = 1 1.68386e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15399 | 0.15399 | 0.15399 | 0.0 | 80.85 Neigh | 0.0048268 | 0.0048268 | 0.0048268 | 0.0 | 2.53 Comm | 0.0076051 | 0.0076051 | 0.0076051 | 0.0 | 3.99 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.04 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.18 Other | | 0.02363 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 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 : 637738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637738 -407.23034 -407.23034 -505.94051 -1557.7893 -269.08667 309.05443 -407.23034 0 637800 -407.23159 -407.23159 17.685381 1.5948744 10.531562 40.929706 -407.23159 0 637900 -407.23161 -407.23161 1.6288934 3.0891317 -0.79232726 2.5898757 -407.23161 0 638000 -407.23161 -407.23161 -0.64486673 -0.50043034 -0.61881782 -0.81535203 -407.23161 0 638100 -407.23161 -407.23161 -0.00017428849 -0.046625533 -0.02321437 0.069317038 -407.23161 0 638200 -407.23161 -407.23161 0.16695394 0.15872648 0.28266279 0.059472557 -407.23161 0 638239 -407.23161 -407.23161 0.053348542 0.072687406 0.054582314 0.032775906 -407.23161 0 Loop time of 0.216872 on 1 procs for 501 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.230343613 -407.231609283 -407.231609283 Force two-norm initial, final = 1.38582 9.35877e-05 Force max component initial, final = 1.33583 6.23639e-05 Final line search alpha, max atom move = 1 6.23639e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1688 | 0.1688 | 0.1688 | 0.0 | 77.84 Neigh | 0.013136 | 0.013136 | 0.013136 | 0.0 | 6.06 Comm | 0.0091767 | 0.0091767 | 0.0091767 | 0.0 | 4.23 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.16 Other | | 0.02534 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638239 -407.11232 -407.11232 -218.53022 -1051.9786 -188.26609 584.65403 -407.11232 0 638300 -407.11418 -407.11418 -11.541915 8.2851831 -25.422152 -17.488775 -407.11418 0 638400 -407.11424 -407.11424 3.5118599 4.6014282 4.1475385 1.7866129 -407.11424 0 638500 -407.11425 -407.11425 1.2946332 -0.21466617 2.702474 1.3960919 -407.11425 0 638600 -407.11425 -407.11425 0.013915016 0.013068559 0.011077552 0.017598939 -407.11425 0 638700 -407.11425 -407.11425 -2.0541427e-07 1.8988599e-06 -1.9664635e-06 -5.4863922e-07 -407.11425 0 638752 -407.11425 -407.11425 2.2254728e-06 2.7347584e-06 5.2598447e-06 -1.3181847e-06 -407.11425 0 Loop time of 0.249717 on 1 procs for 513 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.112319966 -407.114245578 -407.114245578 Force two-norm initial, final = 1.05786 5.59989e-09 Force max component initial, final = 0.901808 4.50803e-09 Final line search alpha, max atom move = 1 4.50803e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19493 | 0.19493 | 0.19493 | 0.0 | 78.06 Neigh | 0.014571 | 0.014571 | 0.014571 | 0.0 | 5.84 Comm | 0.01026 | 0.01026 | 0.01026 | 0.0 | 4.11 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.03 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.19 Other | | 0.02941 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638752 -407.01131 -407.01131 -30.057641 -687.87451 -123.66539 721.36697 -407.01131 0 638800 -407.01361 -407.01361 65.002606 66.86299 10.92788 117.21695 -407.01361 0 638900 -407.01371 -407.01371 0.52903083 1.4880315 2.5947947 -2.4957337 -407.01371 0 639000 -407.01371 -407.01371 -0.019512418 -0.24518353 0.095631412 0.091014866 -407.01371 0 639051 -407.01371 -407.01371 -0.032660989 -0.042800337 -0.018337352 -0.036845277 -407.01371 0 Loop time of 0.170338 on 1 procs for 299 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.011311914 -407.013709944 -407.013709944 Force two-norm initial, final = 0.883241 5.97245e-05 Force max component initial, final = 0.618338 3.67032e-05 Final line search alpha, max atom move = 1 3.67032e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1223 | 0.1223 | 0.1223 | 0.0 | 71.80 Neigh | 0.020778 | 0.020778 | 0.020778 | 0.0 | 12.20 Comm | 0.0076602 | 0.0076602 | 0.0076602 | 0.0 | 4.50 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.19 Other | | 0.01923 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639051 -406.92923 -406.92923 79.6954 -447.39594 -72.134643 758.61678 -406.92923 0 639100 -406.93163 -406.93163 -65.604655 -9.3846477 -58.575625 -128.85369 -406.93163 0 639200 -406.9317 -406.9317 4.5158544 -9.3935701 7.6333299 15.307804 -406.9317 0 639300 -406.9317 -406.9317 0.17370497 -0.12555584 0.62501353 0.021657207 -406.9317 0 639400 -406.9317 -406.9317 0.18824796 0.22175961 0.44740952 -0.10442525 -406.9317 0 639500 -406.9317 -406.9317 -0.042071231 -0.10191372 0.050095093 -0.07439506 -406.9317 0 639600 -406.9317 -406.9317 -0.10639566 -0.35304797 0.018015879 0.015845112 -406.9317 0 639700 -406.9317 -406.9317 -0.043145125 -0.025824496 -0.070410145 -0.033200735 -406.9317 0 639800 -406.9317 -406.9317 -0.00057009415 0.0024244216 -0.0049835322 0.00084882811 -406.9317 0 639874 -406.9317 -406.9317 6.9006663e-05 -5.8533029e-06 0.00011298646 9.9886832e-05 -406.9317 0 Loop time of 0.36776 on 1 procs for 823 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.929234831 -406.931703474 -406.931703474 Force two-norm initial, final = 0.783926 1.48701e-07 Force max component initial, final = 0.650306 9.68632e-08 Final line search alpha, max atom move = 1 9.68632e-08 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28798 | 0.28798 | 0.28798 | 0.0 | 78.31 Neigh | 0.020774 | 0.020774 | 0.020774 | 0.0 | 5.65 Comm | 0.015495 | 0.015495 | 0.015495 | 0.0 | 4.21 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.04 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.18 Other | | 0.04273 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639874 -406.8667 -406.8667 137.20867 -261.24367 -33.052779 705.92244 -406.8667 0 639900 -406.86862 -406.86862 -124.3846 -99.115923 -90.743203 -183.29469 -406.86862 0 640000 -406.86877 -406.86877 1.6422907 -1.3339686 4.9090327 1.3518078 -406.86877 0 640100 -406.86879 -406.86879 -4.8746792 -0.016103665 -2.50068 -12.107254 -406.86879 0 640200 -406.8688 -406.8688 -1.1482266 -0.59923046 -1.8366136 -1.0088358 -406.8688 0 640300 -406.8688 -406.8688 0.032761285 0.063548787 -0.0073069117 0.042041979 -406.8688 0 640354 -406.8688 -406.8688 0.00020826531 0.00091262413 0.00042346139 -0.00071128959 -406.8688 0 Loop time of 0.233222 on 1 procs for 480 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.86669674 -406.868795368 -406.868795368 Force two-norm initial, final = 0.672552 1.75213e-06 Force max component initial, final = 0.605219 7.82676e-07 Final line search alpha, max atom move = 1 7.82676e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17253 | 0.17253 | 0.17253 | 0.0 | 73.97 Neigh | 0.02492 | 0.02492 | 0.02492 | 0.0 | 10.69 Comm | 0.010084 | 0.010084 | 0.010084 | 0.0 | 4.32 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.04 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.19 Other | | 0.02515 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640354 -406.82314 -406.82314 139.58302 -141.9709 -10.266486 570.98644 -406.82314 0 640400 -406.82446 -406.82446 -23.813077 -12.845336 -2.1798354 -56.414059 -406.82446 0 640500 -406.82451 -406.82451 11.548027 19.932064 2.1327906 12.579226 -406.82451 0 640600 -406.82452 -406.82452 -0.036353744 -0.0022516136 -0.10640778 -0.00040184206 -406.82452 0 640700 -406.82452 -406.82452 -0.022288334 0.073448486 -0.071064108 -0.069249381 -406.82452 0 640800 -406.82452 -406.82452 0.0089647564 0.018809256 0.016115161 -0.0080301483 -406.82452 0 640900 -406.82452 -406.82452 3.5232691e-06 1.4543448e-05 -1.2714734e-05 8.7410934e-06 -406.82452 0 640979 -406.82452 -406.82452 -2.6798864e-06 -2.9177453e-06 -2.6549919e-06 -2.4669221e-06 -406.82452 0 Loop time of 0.282799 on 1 procs for 625 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.823139679 -406.824516662 -406.824516662 Force two-norm initial, final = 0.527094 4.76168e-09 Force max component initial, final = 0.489616 2.50252e-09 Final line search alpha, max atom move = 1 2.50252e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21998 | 0.21998 | 0.21998 | 0.0 | 77.79 Neigh | 0.018085 | 0.018085 | 0.018085 | 0.0 | 6.40 Comm | 0.011739 | 0.011739 | 0.011739 | 0.0 | 4.15 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.16 Other | | 0.03243 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640979 -406.79643 -406.79643 109.77793 -63.723498 2.3848003 390.67247 -406.79643 0 641000 -406.79702 -406.79702 -13.736426 -4.4535857 -21.024923 -15.73077 -406.79702 0 641100 -406.79709 -406.79709 1.9203674 1.1103447 2.7227905 1.9279671 -406.79709 0 641200 -406.79709 -406.79709 0.083894216 0.69355289 -0.34879359 -0.093076658 -406.79709 0 641300 -406.79709 -406.79709 -0.13691886 -0.0089688502 -0.38574663 -0.016041111 -406.79709 0 641400 -406.79709 -406.79709 0.011288357 -0.11993062 -0.00081163481 0.15460732 -406.79709 0 641500 -406.79709 -406.79709 0.00019138711 -0.010580825 0.0050583739 0.0060966126 -406.79709 0 641600 -406.79709 -406.79709 -5.248477e-05 -0.00022471482 -0.0001369839 0.00020424441 -406.79709 0 641640 -406.79709 -406.79709 -1.8713427e-05 -1.223659e-05 2.96864e-05 -7.3590092e-05 -406.79709 0 Loop time of 0.286818 on 1 procs for 661 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.796433225 -406.797091686 -406.797091686 Force two-norm initial, final = 0.355521 1.74302e-07 Force max component initial, final = 0.33505 6.31111e-08 Final line search alpha, max atom move = 1 6.31111e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22919 | 0.22919 | 0.22919 | 0.0 | 79.91 Neigh | 0.011687 | 0.011687 | 0.011687 | 0.0 | 4.07 Comm | 0.011634 | 0.011634 | 0.011634 | 0.0 | 4.06 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.04 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.17 Other | | 0.03371 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641640 -406.78462 -406.78462 59.317045 -16.954699 5.5111762 189.39466 -406.78462 0 641700 -406.78482 -406.78482 1.9783406 3.28651 0.8634624 1.7850493 -406.78482 0 641800 -406.78482 -406.78482 1.422386 1.5388673 0.43703556 2.2912551 -406.78482 0 641900 -406.78482 -406.78482 0.49408721 0.98328254 -0.66434776 1.1633269 -406.78482 0 642000 -406.78482 -406.78482 0.43447141 -0.59042292 2.7065078 -0.81267064 -406.78482 0 642100 -406.78482 -406.78482 -1.2851752 -1.359634 0.21452738 -2.710419 -406.78482 0 642200 -406.78482 -406.78482 0.061587405 -0.041191569 0.30528816 -0.079334375 -406.78482 0 642300 -406.78482 -406.78482 0.027148352 -0.028681131 0.04398186 0.066144328 -406.78482 0 642400 -406.78482 -406.78482 0.00098302379 0.00011764102 0.0011642714 0.001667159 -406.78482 0 642500 -406.78482 -406.78482 1.5049084e-07 6.9927929e-07 8.5133402e-07 -1.0991408e-06 -406.78482 0 642600 -406.78482 -406.78482 5.37301e-09 5.5698966e-09 3.5979199e-09 6.9512135e-09 -406.78482 0 642681 -406.78482 -406.78482 -2.4746223e-09 1.3070902e-09 -3.665224e-09 -5.065733e-09 -406.78482 0 Loop time of 0.443783 on 1 procs for 1041 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.784618823 -406.784823054 -406.784823054 Force two-norm initial, final = 0.173432 5.72406e-12 Force max component initial, final = 0.162448 4.34497e-12 Final line search alpha, max atom move = 1 4.34497e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36212 | 0.36212 | 0.36212 | 0.0 | 81.60 Neigh | 0.0088525 | 0.0088525 | 0.0088525 | 0.0 | 1.99 Comm | 0.017767 | 0.017767 | 0.017767 | 0.0 | 4.00 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.04 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.18 Other | | 0.0541 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 642681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642681 -406.78688 -406.78688 -10.956783 1.6974271 -1.3157414 -33.252033 -406.78688 0 642700 -406.78694 -406.78694 20.50019 32.620028 -3.0213526 31.901894 -406.78694 0 642800 -406.78695 -406.78695 -0.84870614 -5.7677289 4.0485967 -0.82698619 -406.78695 0 642900 -406.78695 -406.78695 -0.59960475 -0.55591371 0.015820586 -1.2587211 -406.78695 0 643000 -406.78695 -406.78695 -0.18260706 0.67973481 -0.6541641 -0.57339189 -406.78695 0 643100 -406.78695 -406.78695 -0.018598692 -0.077448435 0.016552881 0.0050994801 -406.78695 0 643200 -406.78695 -406.78695 -0.012451764 -0.084120406 0.011063047 0.035702069 -406.78695 0 643300 -406.78695 -406.78695 -0.0068872505 0.031035111 -0.0092926204 -0.042404242 -406.78695 0 643400 -406.78695 -406.78695 -0.013570403 0.027888147 0.022455793 -0.091055151 -406.78695 0 643500 -406.78695 -406.78695 -8.9453267e-07 -3.3398769e-06 -3.9083491e-06 4.564628e-06 -406.78695 0 643600 -406.78695 -406.78695 3.3472731e-08 9.2908488e-08 3.87797e-08 -3.1269995e-08 -406.78695 0 643700 -406.78695 -406.78695 5.0490069e-09 5.2723282e-09 3.9853503e-09 5.8893421e-09 -406.78695 0 643777 -406.78695 -406.78695 -4.5253884e-09 2.3944978e-10 -7.0338372e-09 -6.7817779e-09 -406.78695 0 Loop time of 0.510207 on 1 procs for 1096 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.786880979 -406.786950166 -406.786950166 Force two-norm initial, final = 0.0443508 8.5216e-12 Force max component initial, final = 0.0285227 6.03337e-12 Final line search alpha, max atom move = 1 6.03337e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41881 | 0.41881 | 0.41881 | 0.0 | 82.09 Neigh | 0.0062654 | 0.0062654 | 0.0062654 | 0.0 | 1.23 Comm | 0.020363 | 0.020363 | 0.020363 | 0.0 | 3.99 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.04 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.19 Other | | 0.06358 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 643777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643777 -406.80329 -406.80329 -73.504311 28.532415 -4.3654499 -244.6799 -406.80329 0 643800 -406.80356 -406.80356 -10.823157 0.079758588 -13.909705 -18.639524 -406.80356 0 643900 -406.80359 -406.80359 1.4487611 4.856469 -2.1463857 1.6362001 -406.80359 0 644000 -406.80359 -406.80359 -2.75965 -0.40702121 5.6909864 -13.562915 -406.80359 0 644100 -406.80359 -406.80359 -0.1439815 -0.13734961 0.0077603176 -0.30235523 -406.80359 0 644200 -406.80359 -406.80359 -0.00023986137 -0.0025693333 0.0047690257 -0.0029192765 -406.80359 0 644300 -406.80359 -406.80359 -3.7467235e-06 -7.7945469e-06 -1.1785238e-06 -2.2670999e-06 -406.80359 0 644400 -406.80359 -406.80359 -1.6685191e-07 1.7025399e-06 -1.4502206e-06 -7.5287508e-07 -406.80359 0 644500 -406.80359 -406.80359 -1.1916963e-08 -2.6364576e-08 -4.114193e-09 -5.2721188e-09 -406.80359 0 644536 -406.80359 -406.80359 -6.7062668e-09 -3.6696491e-09 -8.8512622e-10 -1.5564025e-08 -406.80359 0 Loop time of 0.351499 on 1 procs for 759 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.803294438 -406.803594961 -406.803594961 Force two-norm initial, final = 0.222576 1.43037e-11 Force max component initial, final = 0.209877 1.33504e-11 Final line search alpha, max atom move = 1 1.33504e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27884 | 0.27884 | 0.27884 | 0.0 | 79.33 Neigh | 0.015318 | 0.015318 | 0.015318 | 0.0 | 4.36 Comm | 0.014754 | 0.014754 | 0.014754 | 0.0 | 4.20 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.04 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.18 Other | | 0.0418 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644536 -406.83499 -406.83499 -112.43894 86.09765 3.8717147 -427.28619 -406.83499 0 644600 -406.83579 -406.83579 -2.4400721 -3.9401352 4.6189139 -7.9989952 -406.83579 0 644700 -406.83581 -406.83581 -2.4936774 -13.958951 -2.6581877 9.1361066 -406.83581 0 644800 -406.83581 -406.83581 -0.3477931 -0.48761444 0.17837224 -0.73413709 -406.83581 0 644900 -406.83581 -406.83581 -0.00010984854 -0.0019509847 -0.001581003 0.003202442 -406.83581 0 645000 -406.83581 -406.83581 -1.7903204e-05 -2.2938317e-05 -2.4461976e-05 -6.3093183e-06 -406.83581 0 645100 -406.83581 -406.83581 -1.7544191e-09 -1.4695175e-09 5.807519e-10 -4.3744917e-09 -406.83581 0 645200 -406.83581 -406.83581 1.635998e-09 1.4960928e-09 1.6610203e-09 1.7508809e-09 -406.83581 0 645267 -406.83581 -406.83581 -5.0973257e-09 -6.3914138e-09 -9.9035935e-12 -8.8906598e-09 -406.83581 0 Loop time of 0.326389 on 1 procs for 731 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.834994271 -406.83580935 -406.83580935 Force two-norm initial, final = 0.390816 9.51001e-12 Force max component initial, final = 0.366482 7.62574e-12 Final line search alpha, max atom move = 1 7.62574e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26037 | 0.26037 | 0.26037 | 0.0 | 79.77 Neigh | 0.013981 | 0.013981 | 0.013981 | 0.0 | 4.28 Comm | 0.013307 | 0.013307 | 0.013307 | 0.0 | 4.08 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.17 Other | | 0.03807 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645267 -406.88395 -406.88395 -132.51628 170.90521 19.920288 -588.37434 -406.88395 0 645300 -406.88537 -406.88537 30.368409 13.096357 39.301163 38.707708 -406.88537 0 645400 -406.8855 -406.8855 -0.83016048 -0.67337659 1.1980514 -3.0151563 -406.8855 0 645500 -406.8855 -406.8855 -0.41217442 -0.17445437 -0.48309356 -0.57897532 -406.8855 0 645600 -406.8855 -406.8855 -0.003887079 -0.14038113 -0.0026410771 0.13136097 -406.8855 0 645700 -406.8855 -406.8855 -0.075562437 -0.084736636 -0.058830217 -0.083120458 -406.8855 0 645800 -406.8855 -406.8855 8.4725807e-06 2.7962654e-06 -1.62015e-05 3.8822977e-05 -406.8855 0 645900 -406.8855 -406.8855 8.0875924e-07 9.1363575e-07 5.409442e-07 9.7169777e-07 -406.8855 0 645982 -406.8855 -406.8855 3.752278e-09 1.5446837e-09 2.8244123e-09 6.887738e-09 -406.8855 0 Loop time of 0.324959 on 1 procs for 715 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.883946234 -406.885500891 -406.885500891 Force two-norm initial, final = 0.548285 9.70305e-12 Force max component initial, final = 0.504583 5.90724e-12 Final line search alpha, max atom move = 1 5.90724e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25479 | 0.25479 | 0.25479 | 0.0 | 78.41 Neigh | 0.018725 | 0.018725 | 0.018725 | 0.0 | 5.76 Comm | 0.013292 | 0.013292 | 0.013292 | 0.0 | 4.09 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.17 Other | | 0.0375 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645982 -406.95194 -406.95194 -112.11034 307.83547 47.235494 -691.40198 -406.95194 0 646000 -406.95381 -406.95381 -25.301286 -11.313985 -85.004113 20.414239 -406.95381 0 646100 -406.9541 -406.9541 9.9591082 1.1663268 13.300739 15.410259 -406.9541 0 646200 -406.9541 -406.9541 -0.34837854 -0.70981392 -0.2636335 -0.071688211 -406.9541 0 646300 -406.9541 -406.9541 0.015443504 -0.093082198 -0.1487208 0.28813351 -406.9541 0 646400 -406.9541 -406.9541 -1.2455955e-05 -0.0028405312 0.0025754844 0.00022767895 -406.9541 0 646500 -406.9541 -406.9541 -3.0023189e-09 -4.0816863e-09 -1.8767149e-07 1.8274622e-07 -406.9541 0 646562 -406.9541 -406.9541 2.886409e-09 1.0996294e-08 4.6272872e-09 -6.9643545e-09 -406.9541 0 Loop time of 0.258853 on 1 procs for 580 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.951936905 -406.954098427 -406.954098427 Force two-norm initial, final = 0.675195 1.20445e-11 Force max component initial, final = 0.592841 9.42562e-12 Final line search alpha, max atom move = 1 9.42562e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20314 | 0.20314 | 0.20314 | 0.0 | 78.48 Neigh | 0.015207 | 0.015207 | 0.015207 | 0.0 | 5.87 Comm | 0.010586 | 0.010586 | 0.010586 | 0.0 | 4.09 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.15 Other | | 0.02944 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646562 -407.03935 -407.03935 -33.95014 516.791 91.069777 -709.7112 -407.03935 0 646600 -407.04157 -407.04157 -131.57344 -156.36657 -87.987329 -150.36641 -407.04157 0 646700 -407.04171 -407.04171 -0.00027320787 -2.3588545 1.6872783 0.67075653 -407.04171 0 646800 -407.04171 -407.04171 -0.24096469 -4.1765911 1.6325482 1.8211488 -407.04171 0 646900 -407.04171 -407.04171 0.16485073 0.13884667 -0.29324942 0.64895494 -407.04171 0 647000 -407.04171 -407.04171 0.092687372 0.2110846 0.015740606 0.051236913 -407.04171 0 647086 -407.04171 -407.04171 0.013137108 0.015550089 0.013996784 0.0098644514 -407.04171 0 Loop time of 0.262077 on 1 procs for 524 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.039349153 -407.041714196 -407.041714196 Force two-norm initial, final = 0.779624 2.25531e-05 Force max component initial, final = 0.608438 1.33259e-05 Final line search alpha, max atom move = 1 1.33259e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20072 | 0.20072 | 0.20072 | 0.0 | 76.59 Neigh | 0.020146 | 0.020146 | 0.020146 | 0.0 | 7.69 Comm | 0.010929 | 0.010929 | 0.010929 | 0.0 | 4.17 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.16 Other | | 0.02977 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647086 -407.14546 -407.14546 82.598247 775.42735 144.21085 -671.84345 -407.14546 0 647100 -407.14741 -407.14741 -36.157922 -50.868284 -6.5902188 -51.015262 -407.14741 0 647200 -407.14772 -407.14772 17.576101 8.0600474 34.764396 9.903859 -407.14772 0 647300 -407.14773 -407.14773 -2.0227098 -0.7088067 -2.948769 -2.4105536 -407.14773 0 647400 -407.14773 -407.14773 -0.049554827 -0.2948894 0.00041436431 0.14581056 -407.14773 0 647500 -407.14773 -407.14773 2.1777246e-05 -0.00018732164 -0.00025815298 0.00051080636 -407.14773 0 647505 -407.14773 -407.14773 -0.00071686368 -0.00081330325 0.00019942052 -0.0015367083 -407.14773 0 Loop time of 0.20518 on 1 procs for 419 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.145456772 -407.147730407 -407.147730407 Force two-norm initial, final = 0.905962 1.51724e-06 Force max component initial, final = 0.664698 1.31771e-06 Final line search alpha, max atom move = 1 1.31771e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14951 | 0.14951 | 0.14951 | 0.0 | 72.87 Neigh | 0.02389 | 0.02389 | 0.02389 | 0.0 | 11.64 Comm | 0.0090721 | 0.0090721 | 0.0090721 | 0.0 | 4.42 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.05 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.16 Other | | 0.02227 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647505 -407.26796 -407.26796 283.12355 1177.3325 211.25767 -539.21956 -407.26796 0 647600 -407.26973 -407.26973 -3.4064457 -4.8305075 -3.162688 -2.2261415 -407.26973 0 647700 -407.26976 -407.26976 -3.9833662 -8.2792398 -1.5890825 -2.0817762 -407.26976 0 647800 -407.26976 -407.26976 0.16112774 -0.16631877 0.42607619 0.22362579 -407.26976 0 647900 -407.26976 -407.26976 0.08884607 0.03904535 0.011405641 0.21608722 -407.26976 0 648000 -407.26976 -407.26976 -0.00043100896 -0.00092300923 0.001892972 -0.0022629897 -407.26976 0 648100 -407.26976 -407.26976 -1.2034507e-06 9.6674701e-07 -7.7522834e-07 -3.8018707e-06 -407.26976 0 648183 -407.26976 -407.26976 2.6294023e-07 1.6056766e-07 3.0394105e-07 3.2431199e-07 -407.26976 0 Loop time of 0.303656 on 1 procs for 678 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.267961098 -407.269757664 -407.269757664 Force two-norm initial, final = 1.13426 4.11632e-10 Force max component initial, final = 1.00918 2.78132e-10 Final line search alpha, max atom move = 1 2.78132e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23519 | 0.23519 | 0.23519 | 0.0 | 77.45 Neigh | 0.018593 | 0.018593 | 0.018593 | 0.0 | 6.12 Comm | 0.013162 | 0.013162 | 0.013162 | 0.0 | 4.33 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.04 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.18 Other | | 0.03605 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648183 -407.40087 -407.40087 565.01781 1704.1385 289.94172 -299.02682 -407.40087 0 648200 -407.40198 -407.40198 -36.461797 -20.093172 -32.278085 -57.014135 -407.40198 0 648300 -407.4021 -407.4021 -2.4429793 -1.2804939 -5.0556312 -0.99281295 -407.4021 0 648400 -407.4021 -407.4021 -4.3346113 -2.455972 -4.3812038 -6.1666582 -407.4021 0 648500 -407.4021 -407.4021 0.57620632 0.31350323 -0.1321049 1.5472206 -407.4021 0 648600 -407.4021 -407.4021 0.273827 0.45670581 0.19413216 0.17064303 -407.4021 0 648700 -407.4021 -407.4021 0.32474311 0.5062316 0.30420963 0.16378809 -407.4021 0 648800 -407.4021 -407.4021 0.094740074 0.15916955 0.0709881 0.054062567 -407.4021 0 648900 -407.4021 -407.4021 -0.0011311321 0.18658937 -0.032010285 -0.15797248 -407.4021 0 649000 -407.4021 -407.4021 -0.0081427092 -0.0067947831 -0.010944708 -0.0066886361 -407.4021 0 649100 -407.4021 -407.4021 0.00018733317 -9.6808259e-05 0.00057505129 8.3756468e-05 -407.4021 0 649200 -407.4021 -407.4021 6.048478e-07 -2.8911474e-06 -1.1083154e-06 5.8140062e-06 -407.4021 0 649300 -407.4021 -407.4021 -8.9037718e-09 -2.1651327e-08 -7.4670527e-09 2.4070641e-09 -407.4021 0 649353 -407.4021 -407.4021 -4.5036448e-09 -1.324243e-09 -2.3694398e-09 -9.8172515e-09 -407.4021 0 Loop time of 0.499055 on 1 procs for 1170 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.40086836 -407.402104183 -407.402104183 Force two-norm initial, final = 1.50665 1.00652e-11 Force max component initial, final = 1.46092 8.42223e-12 Final line search alpha, max atom move = 1 8.42223e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40381 | 0.40381 | 0.40381 | 0.0 | 80.92 Neigh | 0.012553 | 0.012553 | 0.012553 | 0.0 | 2.52 Comm | 0.020424 | 0.020424 | 0.020424 | 0.0 | 4.09 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.05 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.20 Other | | 0.06106 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649353 -407.53378 -407.53378 694.27202 1922.992 304.04795 -144.22386 -407.53378 0 649400 -407.53474 -407.53474 -0.5747749 1.0689175 23.974926 -26.768169 -407.53474 0 649500 -407.53474 -407.53474 2.9877775 1.4208281 2.769703 4.7728014 -407.53474 0 649600 -407.53474 -407.53474 -0.015128533 -0.055543718 0.25663142 -0.2464733 -407.53474 0 649700 -407.53474 -407.53474 0.0019429202 -0.04319424 -0.067098604 0.1161216 -407.53474 0 649800 -407.53474 -407.53474 0.0024667846 0.0025915118 0.0022215166 0.0025873253 -407.53474 0 649900 -407.53474 -407.53474 -1.5152497e-05 -5.6556467e-06 -1.1165231e-05 -2.8636613e-05 -407.53474 0 650000 -407.53474 -407.53474 -3.758085e-07 -4.2177135e-07 -2.9822211e-07 -4.0743203e-07 -407.53474 0 650005 -407.53474 -407.53474 8.6948593e-10 9.8274426e-09 -6.8705756e-09 -3.4840915e-10 -407.53474 0 Loop time of 0.280833 on 1 procs for 652 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 = -407.533778205 -407.534744335 -407.534744335 Force two-norm initial, final = 1.67463 4.76324e-11 Force max component initial, final = 1.64912 1.11039e-11 Final line search alpha, max atom move = 1 1.11039e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22701 | 0.22701 | 0.22701 | 0.0 | 80.83 Neigh | 0.0080862 | 0.0080862 | 0.0080862 | 0.0 | 2.88 Comm | 0.011329 | 0.011329 | 0.011329 | 0.0 | 4.03 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.04 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.18 Other | | 0.03378 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 650005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650005 -407.65386 -407.65386 396.48776 1254.8581 244.95602 -310.35086 -407.65386 0 650100 -407.65497 -407.65497 -4.7680457 6.5166027 -20.642411 -0.17832864 -407.65497 0 650200 -407.65499 -407.65499 -5.1432599 -0.96461918 -1.8101021 -12.655059 -407.65499 0 650300 -407.65499 -407.65499 -0.37139102 -0.78144282 -0.28325413 -0.049476093 -407.65499 0 650400 -407.65499 -407.65499 0.044080438 0.055442241 0.084576961 -0.0077778863 -407.65499 0 650500 -407.65499 -407.65499 0.18707819 0.16512533 0.22417596 0.17193328 -407.65499 0 650507 -407.65499 -407.65499 0.008399557 -0.018950491 -0.020130396 0.064279558 -407.65499 0 Loop time of 0.228132 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.65386413 -407.65499112 -407.65499112 Force two-norm initial, final = 1.13315 8.18703e-05 Force max component initial, final = 1.07665 5.51834e-05 Final line search alpha, max atom move = 1 5.51834e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17752 | 0.17752 | 0.17752 | 0.0 | 77.81 Neigh | 0.01496 | 0.01496 | 0.01496 | 0.0 | 6.56 Comm | 0.0093179 | 0.0093179 | 0.0093179 | 0.0 | 4.08 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.16 Other | | 0.02589 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650507 -407.75794 -407.75794 -196.0574 -92.425154 221.29835 -717.04541 -407.75794 0 650600 -407.76115 -407.76115 13.641292 51.55621 -16.497601 5.8652675 -407.76115 0 650700 -407.7612 -407.7612 -14.493912 -28.00466 -8.9853609 -6.4917139 -407.7612 0 650800 -407.7612 -407.7612 0.11350574 0.43277779 -1.2792554 1.1869949 -407.7612 0 650900 -407.7612 -407.7612 0.026799788 0.037404127 -0.028428267 0.071423503 -407.7612 0 651000 -407.7612 -407.7612 -0.00018641706 -0.00021114059 -0.00036365536 1.5544781e-05 -407.7612 0 651083 -407.7612 -407.7612 -3.210182e-05 0.00039011867 -0.00019885525 -0.00028756888 -407.7612 0 Loop time of 0.269102 on 1 procs for 576 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.757940068 -407.761203693 -407.761203693 Force two-norm initial, final = 0.682319 4.56681e-07 Force max component initial, final = 0.615369 3.34742e-07 Final line search alpha, max atom move = 1 3.34742e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20476 | 0.20476 | 0.20476 | 0.0 | 76.09 Neigh | 0.022342 | 0.022342 | 0.022342 | 0.0 | 8.30 Comm | 0.011262 | 0.011262 | 0.011262 | 0.0 | 4.19 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.16 Other | | 0.03022 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651083 -407.85337 -407.85337 -664.36621 -1221.8176 257.5271 -1028.8081 -407.85337 0 651100 -407.85843 -407.85843 10.184732 12.012747 -68.726882 87.26833 -407.85843 0 651200 -407.85916 -407.85916 -0.38730167 -8.1135319 1.3015502 5.6500767 -407.85916 0 651300 -407.85918 -407.85918 -0.045191465 -0.015934026 -0.4708199 0.35117953 -407.85918 0 651400 -407.85918 -407.85918 0.30141147 0.21936201 0.050815654 0.63405675 -407.85918 0 651500 -407.85918 -407.85918 0.10154198 0.18920732 0.055946077 0.05947254 -407.85918 0 651600 -407.85918 -407.85918 0.018855961 0.044955881 -0.0061530035 0.017765005 -407.85918 0 651700 -407.85918 -407.85918 0.014378672 -0.0069952244 0.031829383 0.018301858 -407.85918 0 651800 -407.85918 -407.85918 -0.0044484197 -0.0031450546 -0.0052446963 -0.0049555083 -407.85918 0 651900 -407.85918 -407.85918 3.0686147e-06 -8.430188e-06 6.0613827e-05 -4.2977795e-05 -407.85918 0 651937 -407.85918 -407.85918 -3.9080201e-08 -6.6599205e-07 5.3193426e-08 4.9555802e-07 -407.85918 0 Loop time of 0.387295 on 1 procs for 854 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.853371235 -407.859178832 -407.859178832 Force two-norm initial, final = 1.41667 8.10836e-10 Force max component initial, final = 1.04838 5.71525e-10 Final line search alpha, max atom move = 1 5.71525e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29985 | 0.29985 | 0.29985 | 0.0 | 77.42 Neigh | 0.024904 | 0.024904 | 0.024904 | 0.0 | 6.43 Comm | 0.016298 | 0.016298 | 0.016298 | 0.0 | 4.21 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.04 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.17 Other | | 0.04543 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651937 -407.9362 -407.9362 -759.62702 -1593.0692 325.16957 -1010.9815 -407.9362 0 652000 -407.94166 -407.94166 23.633267 36.151019 -7.0349605 41.783742 -407.94166 0 652100 -407.94178 -407.94178 -2.4904453 -4.0998272 -1.0921294 -2.2793794 -407.94178 0 652200 -407.94179 -407.94179 9.2992049 7.7085843 10.24285 9.9461806 -407.94179 0 652300 -407.94179 -407.94179 -0.13934674 -0.15237906 -0.089039043 -0.17662212 -407.94179 0 652400 -407.94179 -407.94179 1.1395239e-05 -0.00053886918 -0.00021383542 0.00078689031 -407.94179 0 652500 -407.94179 -407.94179 -5.1510921e-08 1.2089519e-06 -8.8035169e-07 -4.83133e-07 -407.94179 0 652600 -407.94179 -407.94179 -3.7510171e-09 -3.6124344e-09 -3.5825682e-09 -4.0580487e-09 -407.94179 0 652664 -407.94179 -407.94179 6.66191e-10 -1.4629314e-09 -2.2386599e-10 3.6853704e-09 -407.94179 0 Loop time of 0.331807 on 1 procs for 727 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.936195238 -407.941786732 -407.941786732 Force two-norm initial, final = 1.66514 4.01075e-12 Force max component initial, final = 1.36628 3.16004e-12 Final line search alpha, max atom move = 1 3.16004e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25656 | 0.25656 | 0.25656 | 0.0 | 77.32 Neigh | 0.021386 | 0.021386 | 0.021386 | 0.0 | 6.45 Comm | 0.014177 | 0.014177 | 0.014177 | 0.0 | 4.27 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.04 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.18 Other | | 0.03896 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652664 -407.99292 -407.99292 -561.93623 -1417.6096 438.26342 -706.46252 -407.99292 0 652700 -407.99596 -407.99596 -9.5858366 -139.03948 -40.759579 151.04155 -407.99596 0 652800 -407.99613 -407.99613 -5.8690234 -6.0679462 -6.3000959 -5.2390282 -407.99613 0 652900 -407.99613 -407.99613 2.1578026 3.3671714 -0.47175409 3.5779903 -407.99613 0 653000 -407.99614 -407.99614 -0.10130519 -0.29157027 -0.1243785 0.1120332 -407.99614 0 653100 -407.99614 -407.99614 -0.0018877222 -0.0066446875 -0.012287892 0.013269413 -407.99614 0 653200 -407.99614 -407.99614 6.2574654e-05 6.37606e-05 6.8819569e-05 5.5143792e-05 -407.99614 0 653300 -407.99614 -407.99614 -5.597624e-06 -1.8251571e-05 1.3262768e-05 -1.1804069e-05 -407.99614 0 653400 -407.99614 -407.99614 -3.639623e-09 -4.3790658e-07 5.0208083e-07 -7.5093124e-08 -407.99614 0 653447 -407.99614 -407.99614 -3.8307578e-08 -3.1526788e-08 -1.7349313e-08 -6.6046632e-08 -407.99614 0 Loop time of 0.347949 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.992915993 -407.996135319 -407.996135319 Force two-norm initial, final = 1.4231 7.1594e-11 Force max component initial, final = 1.2152 5.66065e-11 Final line search alpha, max atom move = 1 5.66065e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27021 | 0.27021 | 0.27021 | 0.0 | 77.66 Neigh | 0.021026 | 0.021026 | 0.021026 | 0.0 | 6.04 Comm | 0.014817 | 0.014817 | 0.014817 | 0.0 | 4.26 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.04 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.18 Other | | 0.04112 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653447 -408.01695 -408.01695 -172.30063 -899.41405 597.42851 -214.91636 -408.01695 0 653500 -408.01791 -408.01791 -0.47164715 -3.9173712 0.071776607 2.4306531 -408.01791 0 653600 -408.01794 -408.01794 -1.2448957 -0.64897578 -1.1006515 -1.9850597 -408.01794 0 653700 -408.01794 -408.01794 0.910651 0.96123984 0.06930191 1.7014112 -408.01794 0 653800 -408.01794 -408.01794 3.4506272 -1.5366897 9.8872084 2.0013631 -408.01794 0 653900 -408.01794 -408.01794 -0.056471595 0.079239427 -0.16312938 -0.085524831 -408.01794 0 654000 -408.01794 -408.01794 -0.0031836892 0.0064946134 -0.0093171359 -0.0067285452 -408.01794 0 654100 -408.01794 -408.01794 -0.0088394699 -0.0077392181 -0.0092103143 -0.0095688773 -408.01794 0 654200 -408.01794 -408.01794 -0.0022876951 -0.0025424965 -0.0039999956 -0.0003205932 -408.01794 0 654300 -408.01794 -408.01794 -6.9023358e-07 -4.7479893e-06 4.183272e-06 -1.5059834e-06 -408.01794 0 654400 -408.01794 -408.01794 7.2002482e-09 1.0996847e-08 -1.2439392e-08 2.3043289e-08 -408.01794 0 654500 -408.01794 -408.01794 4.3192575e-09 3.4257888e-09 5.8544986e-09 3.6774851e-09 -408.01794 0 654600 -408.01794 -408.01794 1.5696879e-09 2.4634581e-09 1.9796598e-09 2.6594572e-10 -408.01794 0 654640 -408.01794 -408.01794 2.5291415e-10 1.4946439e-10 -2.8505753e-11 6.3778383e-10 -408.01794 0 Loop time of 0.491938 on 1 procs for 1193 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.016945259 -408.017942771 -408.017942771 Force two-norm initial, final = 0.948561 1.07684e-12 Force max component initial, final = 0.770727 5.46505e-13 Final line search alpha, max atom move = 1 5.46505e-13 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40051 | 0.40051 | 0.40051 | 0.0 | 81.41 Neigh | 0.0095928 | 0.0095928 | 0.0095928 | 0.0 | 1.95 Comm | 0.019981 | 0.019981 | 0.019981 | 0.0 | 4.06 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.04 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.18 Other | | 0.06077 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 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 : 654640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654640 -408.00866 -408.00866 201.77454 -388.07335 752.02513 241.37184 -408.00866 0 654700 -408.00943 -408.00943 -2.6292417 -6.3394714 5.5590711 -7.1073247 -408.00943 0 654800 -408.00945 -408.00945 -2.3075822 -0.98807692 -5.2890911 -0.64557861 -408.00945 0 654900 -408.00945 -408.00945 1.0346203 2.1188587 0.58654924 0.39845296 -408.00945 0 655000 -408.00945 -408.00945 0.24294792 -0.40097138 0.53536 0.59445514 -408.00945 0 655100 -408.00945 -408.00945 -0.047227148 -0.052429978 -0.04599246 -0.043259006 -408.00945 0 655200 -408.00945 -408.00945 -0.0046746595 -0.0043428815 -0.0050242253 -0.0046568716 -408.00945 0 655203 -408.00945 -408.00945 0.00033779964 0.00068963803 0.0020366916 -0.0017129307 -408.00945 0 Loop time of 0.229254 on 1 procs for 563 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.008662513 -408.009447797 -408.009447797 Force two-norm initial, final = 0.760697 2.3957e-06 Force max component initial, final = 0.644366 1.74451e-06 Final line search alpha, max atom move = 1 1.74451e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17705 | 0.17705 | 0.17705 | 0.0 | 77.23 Neigh | 0.013372 | 0.013372 | 0.013372 | 0.0 | 5.83 Comm | 0.010001 | 0.010001 | 0.010001 | 0.0 | 4.36 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.04 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.19 Other | | 0.02831 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655203 -407.97425 -407.97425 431.20858 -99.891249 857.85383 535.66316 -407.97425 0 655300 -407.97584 -407.97584 3.583705 -12.447883 18.883388 4.3156102 -407.97584 0 655400 -407.97585 -407.97585 -5.2757432 -5.6830487 -7.4357343 -2.7084467 -407.97585 0 655500 -407.97585 -407.97585 -0.051749088 0.11368794 -0.24253877 -0.026396428 -407.97585 0 655600 -407.97585 -407.97585 -0.045079724 0.022524081 -0.23521735 0.0774541 -407.97585 0 655700 -407.97585 -407.97585 -2.3536414e-05 -0.00015999727 0.00012563365 -3.6245623e-05 -407.97585 0 655800 -407.97585 -407.97585 -2.976411e-06 1.5012762e-05 -1.56783e-05 -8.2636955e-06 -407.97585 0 655846 -407.97585 -407.97585 -4.4855653e-07 -3.2373338e-06 3.9797153e-07 1.4936926e-06 -407.97585 0 Loop time of 0.262576 on 1 procs for 643 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.974253519 -407.975845835 -407.975845835 Force two-norm initial, final = 0.885302 3.60239e-09 Force max component initial, final = 0.735149 2.77588e-09 Final line search alpha, max atom move = 1 2.77588e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20475 | 0.20475 | 0.20475 | 0.0 | 77.98 Neigh | 0.013551 | 0.013551 | 0.013551 | 0.0 | 5.16 Comm | 0.011354 | 0.011354 | 0.011354 | 0.0 | 4.32 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.17 Other | | 0.03239 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655846 -407.92038 -407.92038 527.20201 -15.567864 915.09638 682.0775 -407.92038 0 655900 -407.92258 -407.92258 -17.243536 -42.97141 6.5706279 -15.329827 -407.92258 0 656000 -407.92263 -407.92263 1.0377808 -0.52096682 4.0219813 -0.38767203 -407.92263 0 656100 -407.92263 -407.92263 1.1186198 0.20796552 1.9949791 1.1529148 -407.92263 0 656200 -407.92263 -407.92263 -0.94051431 -0.87736471 -0.63089911 -1.3132791 -407.92263 0 656300 -407.92263 -407.92263 0.48193129 0.34900887 0.46945883 0.62732617 -407.92263 0 656400 -407.92263 -407.92263 0.017919039 0.10731447 0.019845206 -0.073402556 -407.92263 0 656500 -407.92263 -407.92263 -0.048845232 -0.053365403 0.043898503 -0.13706879 -407.92263 0 656600 -407.92263 -407.92263 0.00022246222 0.00074725179 -0.00040083074 0.00032096563 -407.92263 0 656626 -407.92263 -407.92263 0.0013379867 0.0010208594 0.001121298 0.0018718027 -407.92263 0 Loop time of 0.322807 on 1 procs for 780 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.920378413 -407.922633241 -407.922633241 Force two-norm initial, final = 0.996582 2.18644e-06 Force max component initial, final = 0.784426 1.60479e-06 Final line search alpha, max atom move = 1 1.60479e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25697 | 0.25697 | 0.25697 | 0.0 | 79.61 Neigh | 0.0099566 | 0.0099566 | 0.0099566 | 0.0 | 3.08 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 4.25 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.04 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.19 Other | | 0.04141 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656626 -407.85422 -407.85422 478.62379 -104.37512 859.1257 681.12079 -407.85422 0 656700 -407.85641 -407.85641 -4.4891834 -2.7411795 2.2227252 -12.949096 -407.85641 0 656800 -407.85643 -407.85643 -0.40144898 0.075409546 -0.51347808 -0.76627841 -407.85643 0 656900 -407.85643 -407.85643 0.092356129 -0.36928028 -0.19123737 0.83758604 -407.85643 0 657000 -407.85643 -407.85643 0.033029268 0.024480579 0.036893984 0.037713242 -407.85643 0 657100 -407.85643 -407.85643 -0.0015974523 -0.025785117 0.014282097 0.0067106632 -407.85643 0 657200 -407.85643 -407.85643 -0.00012323147 -0.00021191501 0.0003278375 -0.00048561689 -407.85643 0 657231 -407.85643 -407.85643 7.428045e-05 -0.00020438276 9.443402e-05 0.00033279009 -407.85643 0 Loop time of 0.279943 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.854218002 -407.85643252 -407.85643252 Force two-norm initial, final = 0.961871 3.56796e-07 Force max component initial, final = 0.736706 2.85409e-07 Final line search alpha, max atom move = 1 2.85409e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21312 | 0.21312 | 0.21312 | 0.0 | 76.13 Neigh | 0.017938 | 0.017938 | 0.017938 | 0.0 | 6.41 Comm | 0.012454 | 0.012454 | 0.012454 | 0.0 | 4.45 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.05 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.18 Other | | 0.03581 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657231 -407.78604 -407.78604 337.58527 -267.29874 709.9949 570.05966 -407.78604 0 657300 -407.78763 -407.78763 -84.048503 -85.938279 -61.743445 -104.46379 -407.78763 0 657400 -407.78765 -407.78765 0.53189264 0.63710086 0.41500451 0.54357253 -407.78765 0 657500 -407.78765 -407.78765 0.0054876548 -0.027760014 -0.15931336 0.20353634 -407.78765 0 657600 -407.78765 -407.78765 0.020059425 0.016935223 0.019059483 0.024183569 -407.78765 0 657700 -407.78765 -407.78765 6.1064499e-07 -2.6979347e-06 1.6285556e-06 2.901314e-06 -407.78765 0 657764 -407.78765 -407.78765 3.2873368e-08 -8.4523064e-07 2.9829883e-08 9.1402086e-07 -407.78765 0 Loop time of 0.257108 on 1 procs for 533 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.786039282 -407.787653169 -407.787653169 Force two-norm initial, final = 0.827298 1.09017e-09 Force max component initial, final = 0.609032 7.84108e-10 Final line search alpha, max atom move = 1 7.84108e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19402 | 0.19402 | 0.19402 | 0.0 | 75.46 Neigh | 0.018568 | 0.018568 | 0.018568 | 0.0 | 7.22 Comm | 0.011569 | 0.011569 | 0.011569 | 0.0 | 4.50 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.05 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.18 Other | | 0.03236 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657764 -407.72816 -407.72816 212.24105 -351.21267 545.40439 442.53143 -407.72816 0 657800 -407.72904 -407.72904 71.626489 51.857621 37.457405 125.56444 -407.72904 0 657900 -407.72912 -407.72912 4.0984313 4.3198092 0.45671077 7.5187739 -407.72912 0 658000 -407.72912 -407.72912 0.20969433 -0.21502061 -0.29904003 1.1431436 -407.72912 0 658100 -407.72912 -407.72912 -0.53951904 -0.12903418 -0.65881694 -0.83070601 -407.72912 0 658200 -407.72912 -407.72912 0.013753106 0.018090344 0.011681131 0.011487842 -407.72912 0 658203 -407.72912 -407.72912 -0.010631954 -0.023396186 -0.014813403 0.0063137273 -407.72912 0 Loop time of 0.200863 on 1 procs for 439 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.728157901 -407.729122278 -407.729122278 Force two-norm initial, final = 0.682347 3.14443e-05 Force max component initial, final = 0.467974 2.00843e-05 Final line search alpha, max atom move = 1 2.00843e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15399 | 0.15399 | 0.15399 | 0.0 | 76.66 Neigh | 0.012432 | 0.012432 | 0.012432 | 0.0 | 6.19 Comm | 0.0088153 | 0.0088153 | 0.0088153 | 0.0 | 4.39 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.04 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.17 Other | | 0.02521 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658203 -407.68816 -407.68816 127.28376 -307.57557 362.09785 327.32899 -407.68816 0 658300 -407.68861 -407.68861 2.2580292 1.5146589 1.6243342 3.6350944 -407.68861 0 658400 -407.68862 -407.68862 -0.3191311 -1.4734387 -0.15417158 0.67021695 -407.68862 0 658500 -407.68862 -407.68862 0.13814161 0.033417776 0.18196996 0.19903709 -407.68862 0 658600 -407.68862 -407.68862 0.0020094432 -0.00024802959 -0.0040777371 0.010354096 -407.68862 0 658700 -407.68862 -407.68862 -0.00010497484 4.7485239e-05 -2.0325377e-05 -0.00034208439 -407.68862 0 658800 -407.68862 -407.68862 -2.9128183e-07 -3.6215539e-07 -3.302203e-07 -1.8146979e-07 -407.68862 0 658900 -407.68862 -407.68862 4.5492337e-08 1.9477637e-08 2.6396509e-08 9.0602867e-08 -407.68862 0 Loop time of 0.32809 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.688157345 -407.688619594 -407.688619594 Force two-norm initial, final = 0.500279 8.5951e-11 Force max component initial, final = 0.31075 7.77533e-11 Final line search alpha, max atom move = 1 7.77533e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25244 | 0.25244 | 0.25244 | 0.0 | 76.94 Neigh | 0.0175 | 0.0175 | 0.0175 | 0.0 | 5.33 Comm | 0.014638 | 0.014638 | 0.014638 | 0.0 | 4.46 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.04 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.20 Other | | 0.04272 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658900 -407.66641 -407.66641 60.892225 -199.089 160.39679 221.36888 -407.66641 0 659000 -407.66657 -407.66657 -0.17189133 -0.40995449 -0.082822962 -0.022896555 -407.66657 0 659100 -407.66657 -407.66657 -0.53196325 -0.54360258 -0.61477697 -0.4375102 -407.66657 0 659200 -407.66657 -407.66657 -0.095508042 -0.080329997 0.11242695 -0.31862108 -407.66657 0 659300 -407.66657 -407.66657 0.83806512 1.1092325 0.86543731 0.53952559 -407.66657 0 659400 -407.66657 -407.66657 0.0029985999 0.0030625945 0.0034619936 0.0024712117 -407.66657 0 659500 -407.66657 -407.66657 6.3374541e-05 -0.00013856096 -5.1048526e-05 0.00037973311 -407.66657 0 659600 -407.66657 -407.66657 -3.2111402e-06 -3.2257388e-06 -3.2703552e-06 -3.1373265e-06 -407.66657 0 659700 -407.66657 -407.66657 1.3618273e-07 2.4514727e-07 3.3130834e-08 1.3027009e-07 -407.66657 0 659771 -407.66657 -407.66657 -4.2040313e-10 2.3860551e-09 4.2498279e-09 -7.8970924e-09 -407.66657 0 Loop time of 0.371586 on 1 procs for 871 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.666406105 -407.666568761 -407.666568761 Force two-norm initial, final = 0.293096 8.6672e-12 Force max component initial, final = 0.189998 6.77766e-12 Final line search alpha, max atom move = 1 6.77766e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29919 | 0.29919 | 0.29919 | 0.0 | 80.52 Neigh | 0.0050073 | 0.0050073 | 0.0050073 | 0.0 | 1.35 Comm | 0.016197 | 0.016197 | 0.016197 | 0.0 | 4.36 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.20 Other | | 0.05033 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 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 : 659771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659771 -407.66022 -407.66022 51.982788 -50.690832 42.529182 164.11002 -407.66022 0 659800 -407.66027 -407.66027 -11.518847 -34.394984 -0.70077121 0.53921378 -407.66027 0 659900 -407.66027 -407.66027 0.01284759 0.59313877 0.55858394 -1.1131799 -407.66027 0 660000 -407.66027 -407.66027 -0.025580665 -0.070068086 0.060605323 -0.067279231 -407.66027 0 660100 -407.66027 -407.66027 -0.033626893 0.030788766 -0.073807222 -0.057862223 -407.66027 0 660200 -407.66027 -407.66027 5.7615648e-05 0.0036130326 -0.0018951384 -0.0015450473 -407.66027 0 660300 -407.66027 -407.66027 -1.5611e-05 -1.6723793e-05 -9.4060863e-06 -2.070312e-05 -407.66027 0 660400 -407.66027 -407.66027 -3.3468983e-08 2.4220853e-07 -3.1629579e-07 -2.6319692e-08 -407.66027 0 660500 -407.66027 -407.66027 4.1514857e-09 4.6635002e-09 4.8407896e-09 2.9501674e-09 -407.66027 0 660546 -407.66027 -407.66027 -1.7037622e-09 -9.9604626e-10 -1.759905e-09 -2.3553353e-09 -407.66027 0 Loop time of 0.301069 on 1 procs for 775 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.660221616 -407.660273434 -407.660273434 Force two-norm initial, final = 0.153181 3.66416e-12 Force max component initial, final = 0.14086 2.02158e-12 Final line search alpha, max atom move = 1 2.02158e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24209 | 0.24209 | 0.24209 | 0.0 | 80.41 Neigh | 0.0058863 | 0.0058863 | 0.0058863 | 0.0 | 1.96 Comm | 0.012895 | 0.012895 | 0.012895 | 0.0 | 4.28 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.04 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.21 Other | | 0.03944 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 660546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660546 -407.66865 -407.66865 56.569289 103.79443 -49.008854 114.92229 -407.66865 0 660600 -407.66867 -407.66867 0.62844261 -2.5419503 1.7217196 2.7055585 -407.66867 0 660700 -407.66868 -407.66868 -0.21905856 -0.80018047 0.29819591 -0.1551911 -407.66868 0 660800 -407.66868 -407.66868 -0.19091006 -0.10997232 -0.055032294 -0.40772558 -407.66868 0 660900 -407.66868 -407.66868 -0.0085079853 -0.017781557 -0.010574451 0.0028320522 -407.66868 0 661000 -407.66868 -407.66868 -0.00037376276 -0.0021703912 -0.00029847277 0.0013475757 -407.66868 0 661029 -407.66868 -407.66868 1.0062678e-06 -0.00086457067 0.00041780514 0.00044978434 -407.66868 0 Loop time of 0.190835 on 1 procs for 483 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.668646695 -407.668675729 -407.668675729 Force two-norm initial, final = 0.140117 9.87927e-07 Force max component initial, final = 0.0986442 7.42085e-07 Final line search alpha, max atom move = 1 7.42085e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15433 | 0.15433 | 0.15433 | 0.0 | 80.87 Neigh | 0.0034709 | 0.0034709 | 0.0034709 | 0.0 | 1.82 Comm | 0.0079243 | 0.0079243 | 0.0079243 | 0.0 | 4.15 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.06 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.21 Other | | 0.02459 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 661029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661029 -407.69323 -407.69323 32.39392 240.62996 -178.18052 34.732329 -407.69323 0 661100 -407.6933 -407.6933 0.87250249 0.33334671 1.1504966 1.1336641 -407.6933 0 661200 -407.6933 -407.6933 0.11110067 0.028985488 0.089507397 0.21480911 -407.6933 0 661300 -407.6933 -407.6933 0.016391276 0.052882926 7.9143399e-05 -0.0037882419 -407.6933 0 661400 -407.6933 -407.6933 0.080121903 0.016315807 0.097461577 0.12658832 -407.6933 0 661500 -407.6933 -407.6933 0.0016581211 0.011613529 -0.0087830635 0.0021438981 -407.6933 0 661592 -407.6933 -407.6933 0.00025069362 4.8900016e-05 0.00044134702 0.00026183383 -407.6933 0 Loop time of 0.220355 on 1 procs for 563 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.693233173 -407.693302384 -407.693302384 Force two-norm initial, final = 0.260252 4.49803e-07 Force max component initial, final = 0.206553 3.7891e-07 Final line search alpha, max atom move = 1 3.7891e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17922 | 0.17922 | 0.17922 | 0.0 | 81.33 Neigh | 0.0024297 | 0.0024297 | 0.0024297 | 0.0 | 1.10 Comm | 0.0092206 | 0.0092206 | 0.0092206 | 0.0 | 4.18 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.19 Other | | 0.02899 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 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 : 661592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661592 -407.73603 -407.73603 -67.173055 303.98829 -390.60753 -114.89993 -407.73603 0 661600 -407.73632 -407.73632 -32.31884 -62.180568 -0.16066344 -34.61529 -407.73632 0 661700 -407.73635 -407.73635 0.14131759 0.33405717 0.64688435 -0.55698874 -407.73635 0 661800 -407.73635 -407.73635 0.23828341 0.052377866 0.39457475 0.2678976 -407.73635 0 661900 -407.73635 -407.73635 0.029544756 0.037709416 0.028805928 0.022118922 -407.73635 0 662000 -407.73635 -407.73635 -0.0029889759 -0.051981724 -0.012188414 0.05520321 -407.73635 0 662090 -407.73635 -407.73635 0.0017253605 -0.0064035763 0.0046115312 0.0069681266 -407.73635 0 Loop time of 0.193752 on 1 procs for 498 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 = -407.736030505 -407.736345977 -407.736345977 Force two-norm initial, final = 0.441324 1.00276e-05 Force max component initial, final = 0.335293 5.98108e-06 Final line search alpha, max atom move = 1 5.98108e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15707 | 0.15707 | 0.15707 | 0.0 | 81.07 Neigh | 0.0029659 | 0.0029659 | 0.0029659 | 0.0 | 1.53 Comm | 0.0081739 | 0.0081739 | 0.0081739 | 0.0 | 4.22 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.04 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.19 Other | | 0.0251 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 662090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662090 -407.79422 -407.79422 -216.28032 258.36807 -609.07103 -298.138 -407.79422 0 662100 -407.79494 -407.79494 26.86466 14.88322 10.246443 55.464315 -407.79494 0 662200 -407.79503 -407.79503 -0.61699238 -0.79932343 -1.2522875 0.20063375 -407.79503 0 662300 -407.79503 -407.79503 -0.74747206 -0.40007708 -0.72269444 -1.1196447 -407.79503 0 662400 -407.79503 -407.79503 -0.47577178 -0.77621788 -0.18606766 -0.4650298 -407.79503 0 662500 -407.79503 -407.79503 0.013913089 -0.01832885 0.029657334 0.030410782 -407.79503 0 662600 -407.79503 -407.79503 0.0013191488 0.019057542 -0.00016842581 -0.014931669 -407.79503 0 662642 -407.79503 -407.79503 0.00014053172 -0.00019592639 0.0011312073 -0.00051368573 -407.79503 0 Loop time of 0.227493 on 1 procs for 552 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.794218211 -407.795034752 -407.795034752 Force two-norm initial, final = 0.633215 1.09983e-06 Force max component initial, final = 0.522784 9.71159e-07 Final line search alpha, max atom move = 1 9.71159e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17736 | 0.17736 | 0.17736 | 0.0 | 77.96 Neigh | 0.011657 | 0.011657 | 0.011657 | 0.0 | 5.12 Comm | 0.0098059 | 0.0098059 | 0.0098059 | 0.0 | 4.31 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.19 Other | | 0.02816 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 45 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 : 662642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662642 -407.85786 -407.85786 -390.89053 97.804577 -793.97811 -476.49806 -407.85786 0 662700 -407.8593 -407.8593 13.401172 -57.111206 41.675691 55.63903 -407.8593 0 662800 -407.85931 -407.85931 0.90459105 2.5981246 0.63981086 -0.52416234 -407.85931 0 662900 -407.85931 -407.85931 0.26143736 0.34528117 0.20629764 0.23273328 -407.85931 0 663000 -407.85931 -407.85931 1.7142147e-05 -0.0019267463 0.0015104359 0.00046773686 -407.85931 0 663100 -407.85931 -407.85931 -1.3510909e-07 -1.4315749e-07 -1.1063676e-07 -1.5153302e-07 -407.85931 0 663141 -407.85931 -407.85931 1.0206492e-08 1.527566e-08 7.4606928e-09 7.8831231e-09 -407.85931 0 Loop time of 0.206268 on 1 procs for 499 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.857861055 -407.859311493 -407.859311493 Force two-norm initial, final = 0.814547 2.55376e-11 Force max component initial, final = 0.681383 1.3103e-11 Final line search alpha, max atom move = 1 1.3103e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16314 | 0.16314 | 0.16314 | 0.0 | 79.09 Neigh | 0.0078452 | 0.0078452 | 0.0078452 | 0.0 | 3.80 Comm | 0.0089695 | 0.0089695 | 0.0089695 | 0.0 | 4.35 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.18 Other | | 0.02585 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663141 -407.91509 -407.91509 -479.11694 -9.0758613 -873.44787 -554.82709 -407.91509 0 663200 -407.91679 -407.91679 6.454213 3.8404866 11.417166 4.1049864 -407.91679 0 663300 -407.91681 -407.91681 -1.2837592 -2.4840675 -0.22456489 -1.1426452 -407.91681 0 663400 -407.91681 -407.91681 0.2482301 0.25384372 0.1855461 0.30530049 -407.91681 0 663500 -407.91681 -407.91681 0.011650387 0.01292644 0.0098181302 0.01220659 -407.91681 0 663600 -407.91681 -407.91681 -8.1528312e-09 1.2911063e-07 -1.5399286e-07 4.2373685e-10 -407.91681 0 663700 -407.91681 -407.91681 1.6634812e-09 7.2187996e-10 2.8578979e-09 1.4106656e-09 -407.91681 0 663703 -407.91681 -407.91681 -5.6736824e-09 -5.4797565e-10 -1.0793519e-08 -5.6795527e-09 -407.91681 0 Loop time of 0.253541 on 1 procs for 562 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 = -407.915093854 -407.916807442 -407.916807442 Force two-norm initial, final = 0.90468 1.10005e-11 Force max component initial, final = 0.749392 9.26192e-12 Final line search alpha, max atom move = 1 9.26192e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19589 | 0.19589 | 0.19589 | 0.0 | 77.26 Neigh | 0.013646 | 0.013646 | 0.013646 | 0.0 | 5.38 Comm | 0.011285 | 0.011285 | 0.011285 | 0.0 | 4.45 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.05 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.19 Other | | 0.03213 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663703 -407.95758 -407.95758 -462.7367 -8.8420487 -849.3026 -530.06546 -407.95758 0 663800 -407.95909 -407.95909 0.97950255 1.5765038 2.3963428 -1.034339 -407.95909 0 663900 -407.95909 -407.95909 -0.16451689 -0.8810472 0.3357445 0.051752042 -407.95909 0 664000 -407.95909 -407.95909 -0.0090944533 -0.004038477 -0.014041192 -0.0092036914 -407.95909 0 664100 -407.95909 -407.95909 -0.0037989339 0.0088920713 -0.0044852343 -0.015803639 -407.95909 0 664186 -407.95909 -407.95909 -0.00094153232 -0.0031749812 0.0019443532 -0.001593969 -407.95909 0 Loop time of 0.202597 on 1 procs for 483 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.957580163 -407.95908988 -407.95908988 Force two-norm initial, final = 0.87379 3.52506e-06 Force max component initial, final = 0.728459 2.72188e-06 Final line search alpha, max atom move = 1 2.72188e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15726 | 0.15726 | 0.15726 | 0.0 | 77.62 Neigh | 0.010697 | 0.010697 | 0.010697 | 0.0 | 5.28 Comm | 0.0090077 | 0.0090077 | 0.0090077 | 0.0 | 4.45 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.04 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.20 Other | | 0.02516 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664186 -407.98077 -407.98077 -346.18389 143.4649 -771.28982 -410.72674 -407.98077 0 664200 -407.98167 -407.98167 86.196112 228.63202 21.044007 8.9123117 -407.98167 0 664300 -407.98174 -407.98174 1.6758163 -1.3365739 1.0668907 5.297132 -407.98174 0 664400 -407.98174 -407.98174 0.58837747 1.7831149 -0.052241651 0.034259173 -407.98174 0 664500 -407.98174 -407.98174 -0.073201144 0.002107312 0.29708409 -0.51879484 -407.98174 0 664600 -407.98174 -407.98174 -0.00032349855 -0.0042857007 -0.0055344917 0.0088496967 -407.98174 0 664683 -407.98174 -407.98174 1.4653856e-05 4.1061877e-05 0.00016946422 -0.00016656453 -407.98174 0 Loop time of 0.222423 on 1 procs for 497 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.980768682 -407.981737884 -407.981737884 Force two-norm initial, final = 0.76929 2.2001e-07 Force max component initial, final = 0.661358 1.45345e-07 Final line search alpha, max atom move = 1 1.45345e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17482 | 0.17482 | 0.17482 | 0.0 | 78.60 Neigh | 0.010406 | 0.010406 | 0.010406 | 0.0 | 4.68 Comm | 0.0094423 | 0.0094423 | 0.0094423 | 0.0 | 4.25 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.04 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.18 Other | | 0.02726 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 664683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664683 -407.98063 -407.98063 -117.5085 489.25132 -664.49934 -177.27748 -407.98063 0 664700 -407.98109 -407.98109 1.452347 4.6481021 3.1243611 -3.4154221 -407.98109 0 664800 -407.98111 -407.98111 -0.056662313 -0.1290532 0.82665675 -0.86759049 -407.98111 0 664900 -407.98111 -407.98111 -0.21678804 -0.47183956 -0.025171941 -0.15335262 -407.98111 0 665000 -407.98111 -407.98111 -0.025389593 0.10537101 0.38710486 -0.56864464 -407.98111 0 665100 -407.98111 -407.98111 -0.020227056 -0.09087389 -0.3098256 0.34001832 -407.98111 0 665182 -407.98111 -407.98111 -0.02404249 -0.007859823 -0.041233112 -0.023034536 -407.98111 0 Loop time of 0.207203 on 1 procs for 499 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.980629111 -407.981112349 -407.981112349 Force two-norm initial, final = 0.726818 5.3738e-05 Force max component initial, final = 0.569666 3.5363e-05 Final line search alpha, max atom move = 1 3.5363e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16895 | 0.16895 | 0.16895 | 0.0 | 81.54 Neigh | 0.0044112 | 0.0044112 | 0.0044112 | 0.0 | 2.13 Comm | 0.0082431 | 0.0082431 | 0.0082431 | 0.0 | 3.98 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.04 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.18 Other | | 0.02514 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 665182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665182 -407.95305 -407.95305 242.66809 1029.3544 -525.93828 224.58814 -407.95305 0 665200 -407.95407 -407.95407 -51.22112 -57.14133 -68.397773 -28.124257 -407.95407 0 665300 -407.9541 -407.9541 -9.9942188 -22.149221 -10.025201 2.1917652 -407.9541 0 665400 -407.95411 -407.95411 3.169955 9.6504962 2.1380433 -2.2786746 -407.95411 0 665500 -407.95411 -407.95411 -0.11679009 -0.1952828 0.01367263 -0.1687601 -407.95411 0 665576 -407.95411 -407.95411 -0.013606454 -0.033466599 -0.020165704 0.012812941 -407.95411 0 Loop time of 0.167988 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.953047202 -407.954107385 -407.954107385 Force two-norm initial, final = 1.01582 6.50524e-05 Force max component initial, final = 0.882381 2.86726e-05 Final line search alpha, max atom move = 1 2.86726e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13402 | 0.13402 | 0.13402 | 0.0 | 79.78 Neigh | 0.0068455 | 0.0068455 | 0.0068455 | 0.0 | 4.07 Comm | 0.0068622 | 0.0068622 | 0.0068622 | 0.0 | 4.08 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.04 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.17 Other | | 0.01992 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665576 -407.89566 -407.89566 583.4454 1492.4169 -395.7461 653.66538 -407.89566 0 665600 -407.8986 -407.8986 83.048802 100.4877 83.904538 64.754168 -407.8986 0 665700 -407.8987 -407.8987 -9.3051136 -12.281915 -10.622011 -5.0114151 -407.8987 0 665800 -407.89871 -407.89871 -0.73191802 -0.76839443 -0.94259198 -0.48476765 -407.89871 0 665900 -407.89871 -407.89871 -0.2475606 -1.4547813 0.067002514 0.64509702 -407.89871 0 666000 -407.89871 -407.89871 -0.052214823 0.4901816 -0.83642515 0.18959909 -407.89871 0 666100 -407.89871 -407.89871 -0.18298611 -0.35219467 -0.035151369 -0.16161229 -407.89871 0 666200 -407.89871 -407.89871 0.0077251562 -0.076280982 0.036528122 0.062928329 -407.89871 0 666300 -407.89871 -407.89871 -0.029384781 -0.032412308 -0.023606055 -0.032135981 -407.89871 0 666305 -407.89871 -407.89871 0.00039104253 0.0043763134 -0.0026314805 -0.0005717053 -407.89871 0 Loop time of 0.323465 on 1 procs for 729 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.895655662 -407.898709371 -407.898709371 Force two-norm initial, final = 1.45373 6.01374e-06 Force max component initial, final = 1.27949 3.74997e-06 Final line search alpha, max atom move = 1 3.74997e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24981 | 0.24981 | 0.24981 | 0.0 | 77.23 Neigh | 0.022127 | 0.022127 | 0.022127 | 0.0 | 6.84 Comm | 0.013674 | 0.013674 | 0.013674 | 0.0 | 4.23 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.17 Other | | 0.03716 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666305 -407.81395 -407.81395 687.62799 1500.4149 -313.28538 875.75447 -407.81395 0 666400 -407.8186 -407.8186 2.5764849 2.541973 2.6308592 2.5566225 -407.8186 0 666500 -407.81861 -407.81861 -2.1528165 -0.68239634 -1.5151011 -4.2609522 -407.81861 0 666600 -407.81861 -407.81861 -0.22918538 -0.9525956 -0.2194048 0.48444426 -407.81861 0 666700 -407.81861 -407.81861 0.44316038 0.48811246 -0.014626247 0.85599493 -407.81861 0 666800 -407.81861 -407.81861 0.44017846 0.51473216 0.65609056 0.14971265 -407.81861 0 666900 -407.81861 -407.81861 0.34761237 0.45132778 0.26376761 0.32774172 -407.81861 0 667000 -407.81861 -407.81861 0.040509379 0.01560882 0.021964718 0.083954601 -407.81861 0 667100 -407.81861 -407.81861 -0.0028513347 -0.0021660008 -0.00044335738 -0.0059446459 -407.81861 0 667200 -407.81861 -407.81861 0.0015994218 0.00073248591 0.0019069643 0.002158815 -407.81861 0 667300 -407.81861 -407.81861 -2.9681281e-05 -0.00016345712 -0.00023424797 0.00030866126 -407.81861 0 667400 -407.81861 -407.81861 -2.2071742e-08 1.0392425e-07 9.2506293e-09 -1.7939011e-07 -407.81861 0 667500 -407.81861 -407.81861 -1.3164005e-08 -1.4877894e-08 -1.5316743e-08 -9.2973779e-09 -407.81861 0 667560 -407.81861 -407.81861 -5.1592833e-09 -1.0144598e-08 -2.2340327e-10 -5.1098484e-09 -407.81861 0 Loop time of 0.524655 on 1 procs for 1255 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.813952773 -407.818611133 -407.818611133 Force two-norm initial, final = 1.53854 9.83258e-12 Force max component initial, final = 1.28679 8.69655e-12 Final line search alpha, max atom move = 1 8.69655e-12 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42735 | 0.42735 | 0.42735 | 0.0 | 81.45 Neigh | 0.010879 | 0.010879 | 0.010879 | 0.0 | 2.07 Comm | 0.021154 | 0.021154 | 0.021154 | 0.0 | 4.03 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.04 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.18 Other | | 0.06413 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667560 -407.72075 -407.72075 494.51897 923.02488 -258.91992 819.45194 -407.72075 0 667600 -407.72462 -407.72462 16.179213 -52.877684 80.085168 21.330155 -407.72462 0 667700 -407.72472 -407.72472 10.634639 32.913812 12.325318 -13.335213 -407.72472 0 667800 -407.72473 -407.72473 2.2397359 1.0222084 -0.2517157 5.948715 -407.72473 0 667900 -407.72473 -407.72473 0.090576938 -0.069695445 0.73281029 -0.39138403 -407.72473 0 667996 -407.72473 -407.72473 -0.03045207 0.032711483 -0.045071868 -0.078995826 -407.72473 0 Loop time of 0.195662 on 1 procs for 436 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.720752375 -407.724726324 -407.724726324 Force two-norm initial, final = 1.11263 8.63425e-05 Force max component initial, final = 0.791955 6.779e-05 Final line search alpha, max atom move = 1 6.779e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14994 | 0.14994 | 0.14994 | 0.0 | 76.63 Neigh | 0.015003 | 0.015003 | 0.015003 | 0.0 | 7.67 Comm | 0.0082514 | 0.0082514 | 0.0082514 | 0.0 | 4.22 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.03 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.17 Other | | 0.02208 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667996 -407.61702 -407.61702 -26.14288 -316.5699 -230.75251 468.89377 -407.61702 0 668000 -407.61817 -407.61817 530.20874 817.0924 211.34035 562.19345 -407.61817 0 668100 -407.6188 -407.6188 12.644094 18.318574 22.250114 -2.6364079 -407.6188 0 668200 -407.61882 -407.61882 -17.302709 -20.482199 -9.6450503 -21.780877 -407.61882 0 668300 -407.61882 -407.61882 0.43611934 0.52789758 0.35768466 0.42277579 -407.61882 0 668400 -407.61882 -407.61882 0.0076899049 0.0019243577 0.014305594 0.0068397627 -407.61882 0 668500 -407.61882 -407.61882 0.0011881095 0.0028713062 0.00077846021 -8.5437853e-05 -407.61882 0 668600 -407.61882 -407.61882 0.00044612219 0.00057810022 0.00019092269 0.00056934367 -407.61882 0 668613 -407.61882 -407.61882 -2.6624237e-05 -3.4334133e-05 -1.580526e-05 -2.9733317e-05 -407.61882 0 Loop time of 0.304645 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.617024811 -407.618822532 -407.618822532 Force two-norm initial, final = 0.553786 6.56272e-08 Force max component initial, final = 0.402448 2.94737e-08 Final line search alpha, max atom move = 1 2.94737e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23648 | 0.23648 | 0.23648 | 0.0 | 77.62 Neigh | 0.01886 | 0.01886 | 0.01886 | 0.0 | 6.19 Comm | 0.01267 | 0.01267 | 0.01267 | 0.0 | 4.16 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.04 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.17 Other | | 0.03599 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 69 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668613 -407.4951 -407.4951 -560.86402 -1530.4834 -262.1028 109.99417 -407.4951 0 668700 -407.49585 -407.49585 4.7869223 10.630378 2.4246346 1.3057543 -407.49585 0 668800 -407.49585 -407.49585 0.57840053 0.64432469 -0.19596788 1.2868448 -407.49585 0 668900 -407.49585 -407.49585 0.37752169 0.70989801 -0.28243578 0.70510283 -407.49585 0 669000 -407.49585 -407.49585 -0.083819926 -0.066933239 -0.10783685 -0.076689691 -407.49585 0 669100 -407.49585 -407.49585 0.00036451861 -0.019447317 0.041945441 -0.021404568 -407.49585 0 669200 -407.49585 -407.49585 -0.0188442 -0.020620499 -0.022127414 -0.013784687 -407.49585 0 669300 -407.49585 -407.49585 0.00019974197 0.000252747 -0.00017069369 0.00051717261 -407.49585 0 669400 -407.49585 -407.49585 -1.7555673e-06 -1.3674323e-06 -1.2355549e-06 -2.6637146e-06 -407.49585 0 669445 -407.49585 -407.49585 1.5955293e-08 -1.753081e-07 -5.5915463e-08 2.7908944e-07 -407.49585 0 Loop time of 0.390235 on 1 procs for 832 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.495098261 -407.495849475 -407.495849475 Force two-norm initial, final = 1.33759 2.87452e-10 Force max component initial, final = 1.31358 2.39381e-10 Final line search alpha, max atom move = 1 2.39381e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31584 | 0.31584 | 0.31584 | 0.0 | 80.93 Neigh | 0.0069852 | 0.0069852 | 0.0069852 | 0.0 | 1.79 Comm | 0.01591 | 0.01591 | 0.01591 | 0.0 | 4.08 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.04 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.18 Other | | 0.05065 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669445 -407.36201 -407.36201 -708.33181 -1894.3827 -303.41872 72.805946 -407.36201 0 669500 -407.36292 -407.36292 -5.7620424 -1.0517868 -3.1560914 -13.078249 -407.36292 0 669600 -407.36293 -407.36293 0.20212211 0.0058039292 0.29224238 0.30832002 -407.36293 0 669700 -407.36293 -407.36293 0.040487536 0.18644657 0.06223111 -0.12721507 -407.36293 0 669800 -407.36293 -407.36293 0.0087665832 0.0080680542 -0.018789761 0.037021456 -407.36293 0 669900 -407.36293 -407.36293 -7.2079007e-07 -4.0070402e-05 3.1106212e-05 6.80182e-06 -407.36293 0 670000 -407.36293 -407.36293 2.8680615e-09 -4.1763219e-10 3.5341594e-09 5.4876572e-09 -407.36293 0 670100 -407.36293 -407.36293 -6.0939738e-09 -8.0533132e-09 -6.3289257e-09 -3.8996826e-09 -407.36293 0 670121 -407.36293 -407.36293 -7.3688652e-09 -6.8905913e-09 -7.8148974e-09 -7.4011068e-09 -407.36293 0 Loop time of 0.295925 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.362008712 -407.36292617 -407.36292617 Force two-norm initial, final = 1.64785 1.17176e-11 Force max component initial, final = 1.62527 6.69978e-12 Final line search alpha, max atom move = 1 6.69978e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24018 | 0.24018 | 0.24018 | 0.0 | 81.16 Neigh | 0.0055909 | 0.0055909 | 0.0055909 | 0.0 | 1.89 Comm | 0.01205 | 0.01205 | 0.01205 | 0.0 | 4.07 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.04 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.20 Other | | 0.03739 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 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 : 670121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670121 -407.34599 -407.34599 -16.336803 -82.942754 -76.617799 110.55015 -407.34599 0 670200 -407.34604 -407.34604 -0.99947261 -5.1248094 -1.1478531 3.2742447 -407.34604 0 670300 -407.34604 -407.34604 -0.075401366 0.016071151 -0.20007628 -0.042198973 -407.34604 0 670400 -407.34604 -407.34604 0.28178017 0.35969346 -0.01760144 0.50324851 -407.34604 0 670500 -407.34604 -407.34604 0.011439067 0.01529076 0.011944537 0.0070819048 -407.34604 0 670600 -407.34604 -407.34604 0.00034700292 -0.0011341995 0.00074922567 0.0014259826 -407.34604 0 670651 -407.34604 -407.34604 -0.00047283887 9.3549112e-06 -0.00098304734 -0.00044482418 -407.34604 0 Loop time of 0.243381 on 1 procs for 530 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.345994602 -407.346043386 -407.346043386 Force two-norm initial, final = 0.138087 9.28495e-07 Force max component initial, final = 0.0947996 8.43005e-07 Final line search alpha, max atom move = 1 8.43005e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19751 | 0.19751 | 0.19751 | 0.0 | 81.15 Neigh | 0.0039325 | 0.0039325 | 0.0039325 | 0.0 | 1.62 Comm | 0.0098798 | 0.0098798 | 0.0098798 | 0.0 | 4.06 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.04 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.19 Other | | 0.0315 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 670651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670651 -407.21282 -407.21282 -506.03722 -1574.6499 -269.63002 326.16823 -407.21282 0 670700 -407.2141 -407.2141 -3.7072112 -1.6608442 -3.7672031 -5.6935864 -407.2141 0 670800 -407.21413 -407.21413 -1.1982192 0.56532706 6.2078486 -10.367833 -407.21413 0 670900 -407.21414 -407.21414 0.11230637 -0.18415153 0.57940062 -0.058329963 -407.21414 0 671000 -407.21414 -407.21414 0.13272282 -0.10061676 0.043199322 0.45558591 -407.21414 0 671100 -407.21414 -407.21414 -0.0028650068 -0.0032877479 0.00064419434 -0.0059514667 -407.21414 0 671200 -407.21414 -407.21414 -2.225042e-06 -1.3871427e-05 -1.08075e-05 1.8003801e-05 -407.21414 0 671244 -407.21414 -407.21414 -7.540516e-06 7.0576019e-05 -5.2308743e-06 -8.7966693e-05 -407.21414 0 Loop time of 0.262883 on 1 procs for 593 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.212815552 -407.214135595 -407.214135595 Force two-norm initial, final = 1.40301 9.72455e-08 Force max component initial, final = 1.3503 7.5384e-08 Final line search alpha, max atom move = 1 7.5384e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20377 | 0.20377 | 0.20377 | 0.0 | 77.51 Neigh | 0.016321 | 0.016321 | 0.016321 | 0.0 | 6.21 Comm | 0.011297 | 0.011297 | 0.011297 | 0.0 | 4.30 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.05 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.19 Other | | 0.03085 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671244 -407.09236 -407.09236 -210.14893 -1056.2945 -187.84024 613.68799 -407.09236 0 671300 -407.09438 -407.09438 1.473271 36.947149 -57.675966 25.14863 -407.09438 0 671400 -407.09446 -407.09446 0.26220655 3.72592 0.35389235 -3.2931927 -407.09446 0 671500 -407.09446 -407.09446 -0.078077433 -0.02734109 -0.046663412 -0.1602278 -407.09446 0 671600 -407.09446 -407.09446 -0.0926142 -0.21586975 -0.2779162 0.21594335 -407.09446 0 671700 -407.09446 -407.09446 0.011172665 0.011707409 0.00050112325 0.021309464 -407.09446 0 671800 -407.09446 -407.09446 0.0065072866 0.00045382637 0.0055020821 0.013565951 -407.09446 0 671838 -407.09446 -407.09446 0.0056693629 0.011836805 0.0069985416 -0.0018272579 -407.09446 0 Loop time of 0.286811 on 1 procs for 594 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.092362821 -407.094457682 -407.094457682 Force two-norm initial, final = 1.07428 1.2051e-05 Force max component initial, final = 0.90551 1.01521e-05 Final line search alpha, max atom move = 1 1.01521e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22223 | 0.22223 | 0.22223 | 0.0 | 77.48 Neigh | 0.018484 | 0.018484 | 0.018484 | 0.0 | 6.44 Comm | 0.012045 | 0.012045 | 0.012045 | 0.0 | 4.20 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.18 Other | | 0.03342 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 671838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671838 -406.98997 -406.98997 -11.644621 -678.53516 -117.74593 761.34722 -406.98997 0 671900 -406.99257 -406.99257 -21.952384 8.4028626 -2.9557472 -71.304268 -406.99257 0 672000 -406.99262 -406.99262 4.006152 8.4567621 -3.9454415 7.5071355 -406.99262 0 672100 -406.99262 -406.99262 -1.0451668 -0.33417729 -0.52116556 -2.2801575 -406.99262 0 672200 -406.99262 -406.99262 -0.026931586 -0.046255849 -0.10961609 0.075077181 -406.99262 0 672300 -406.99262 -406.99262 -0.0065332096 0.0029418086 -0.02683732 0.0042958829 -406.99262 0 672352 -406.99262 -406.99262 -0.0019522359 -0.00076038442 -0.0018846602 -0.003211663 -406.99262 0 Loop time of 0.235985 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.989965858 -406.992622789 -406.992622789 Force two-norm initial, final = 0.904163 4.29754e-06 Force max component initial, final = 0.652616 2.75221e-06 Final line search alpha, max atom move = 1 2.75221e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18199 | 0.18199 | 0.18199 | 0.0 | 77.12 Neigh | 0.016743 | 0.016743 | 0.016743 | 0.0 | 7.09 Comm | 0.009861 | 0.009861 | 0.009861 | 0.0 | 4.18 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.04 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.16 Other | | 0.02693 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672352 -406.90809 -406.90809 104.07918 -426.48494 -62.183562 800.90604 -406.90809 0 672400 -406.91069 -406.91069 7.7763203 -1.1732675 47.546837 -23.044608 -406.91069 0 672500 -406.91081 -406.91081 1.8838748 2.5855904 -0.1229528 3.1889866 -406.91081 0 672600 -406.91082 -406.91082 -0.76142161 -1.1827395 -0.44325824 -0.65826713 -406.91082 0 672700 -406.91082 -406.91082 -0.13765244 -0.016806246 -0.21176989 -0.18438119 -406.91082 0 672800 -406.91082 -406.91082 0.00064911454 0.0063878119 0.0062779666 -0.010718435 -406.91082 0 672900 -406.91082 -406.91082 0.00061951481 -0.0025986505 -0.0076561985 0.012113393 -406.91082 0 672983 -406.91082 -406.91082 -0.0028614748 -0.00087700025 -0.0039383213 -0.0037691029 -406.91082 0 Loop time of 0.285576 on 1 procs for 631 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.908085113 -406.910819398 -406.910819398 Force two-norm initial, final = 0.808178 4.82454e-06 Force max component initial, final = 0.68658 3.37649e-06 Final line search alpha, max atom move = 1 3.37649e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22088 | 0.22088 | 0.22088 | 0.0 | 77.34 Neigh | 0.019684 | 0.019684 | 0.019684 | 0.0 | 6.89 Comm | 0.011872 | 0.011872 | 0.011872 | 0.0 | 4.16 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.04 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.17 Other | | 0.03255 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 77 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672983 -406.84663 -406.84663 159.57679 -236.40959 -23.202909 738.34286 -406.84663 0 673000 -406.84854 -406.84854 73.770191 60.092468 150.16736 11.050744 -406.84854 0 673100 -406.84891 -406.84891 12.239226 19.985983 -28.412287 45.143982 -406.84891 0 673200 -406.84891 -406.84891 -0.77304497 -0.57378371 -1.0878442 -0.65750697 -406.84891 0 673300 -406.84891 -406.84891 -0.20084257 -0.038497971 0.43138986 -0.9954196 -406.84891 0 673400 -406.84891 -406.84891 -0.00019760193 -0.0030998527 -0.0041864058 0.0066934527 -406.84891 0 673500 -406.84891 -406.84891 -1.5446069e-05 -4.6713941e-05 2.8973755e-05 -2.8598021e-05 -406.84891 0 673600 -406.84891 -406.84891 -5.9996534e-10 8.7336568e-08 7.8889266e-08 -1.6802573e-07 -406.84891 0 673700 -406.84891 -406.84891 -3.6705353e-09 -4.889889e-09 -3.6530543e-09 -2.4686627e-09 -406.84891 0 673709 -406.84891 -406.84891 3.9411118e-09 4.7284473e-09 -2.2648438e-09 9.3597319e-09 -406.84891 0 Loop time of 0.339352 on 1 procs for 726 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.846629931 -406.848911316 -406.848911316 Force two-norm initial, final = 0.6932 9.61352e-12 Force max component initial, final = 0.633049 8.02421e-12 Final line search alpha, max atom move = 1 8.02421e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27127 | 0.27127 | 0.27127 | 0.0 | 79.94 Neigh | 0.012794 | 0.012794 | 0.012794 | 0.0 | 3.77 Comm | 0.013644 | 0.013644 | 0.013644 | 0.0 | 4.02 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.04 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.17 Other | | 0.04092 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673709 -406.80401 -406.80401 156.59861 -120.15618 -2.4159368 592.36796 -406.80401 0 673800 -406.80545 -406.80545 -6.4768021 1.1691819 -18.600539 -1.9990489 -406.80545 0 673900 -406.80547 -406.80547 -0.27124158 -0.36734644 0.0016541696 -0.44803247 -406.80547 0 674000 -406.80547 -406.80547 -1.186829 -4.2797558 1.1368267 -0.41755792 -406.80547 0 674100 -406.80547 -406.80547 -0.063329057 -0.099242451 -0.062344866 -0.028399853 -406.80547 0 674144 -406.80547 -406.80547 -0.0092138804 -0.0010511887 0.0041992179 -0.03078967 -406.80547 0 Loop time of 0.220386 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.80400756 -406.805469895 -406.805469895 Force two-norm initial, final = 0.541737 3.39451e-05 Force max component initial, final = 0.507987 2.64026e-05 Final line search alpha, max atom move = 1 2.64026e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16943 | 0.16943 | 0.16943 | 0.0 | 76.88 Neigh | 0.015313 | 0.015313 | 0.015313 | 0.0 | 6.95 Comm | 0.0092647 | 0.0092647 | 0.0092647 | 0.0 | 4.20 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.18 Other | | 0.02592 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674144 -406.77763 -406.77763 121.21162 -50.0255 7.4010531 406.25931 -406.77763 0 674200 -406.77832 -406.77832 -5.9386916 -3.482107 -8.4682483 -5.8657195 -406.77832 0 674300 -406.77834 -406.77834 0.35214631 -0.11747273 1.3293924 -0.15548073 -406.77834 0 674400 -406.77834 -406.77834 0.098908706 0.0070010562 0.12866773 0.16105733 -406.77834 0 674500 -406.77834 -406.77834 0.54456279 0.66732955 0.32651936 0.63983945 -406.77834 0 674589 -406.77834 -406.77834 -0.00046432975 -0.0015688956 0.0047114387 -0.0045355323 -406.77834 0 Loop time of 0.229639 on 1 procs for 445 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.777629753 -406.778336755 -406.778336755 Force two-norm initial, final = 0.367861 5.90945e-06 Force max component initial, final = 0.348447 4.04143e-06 Final line search alpha, max atom move = 1 4.04143e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17503 | 0.17503 | 0.17503 | 0.0 | 76.22 Neigh | 0.017081 | 0.017081 | 0.017081 | 0.0 | 7.44 Comm | 0.009706 | 0.009706 | 0.009706 | 0.0 | 4.23 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.17 Other | | 0.02737 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674589 -406.76578 -406.76578 63.772606 -12.712223 7.0974938 196.93255 -406.76578 0 674600 -406.76595 -406.76595 38.441766 4.6258522 -19.34772 130.04717 -406.76595 0 674700 -406.766 -406.766 0.61003232 0.5954357 4.7266593 -3.4919981 -406.766 0 674800 -406.766 -406.766 -0.44059092 -1.7922148 3.3713286 -2.9008866 -406.766 0 674900 -406.766 -406.766 -0.11465201 -0.27259241 0.065634417 -0.13699803 -406.766 0 675000 -406.766 -406.766 0.014147716 -0.13709392 -0.021671762 0.20120883 -406.766 0 675100 -406.766 -406.766 0.00025254115 -8.682936e-06 0.00038778391 0.00037852247 -406.766 0 675200 -406.766 -406.766 2.3250277e-07 5.8543725e-06 8.0641551e-07 -5.9632797e-06 -406.766 0 675300 -406.766 -406.766 -6.2772416e-09 -7.5496923e-09 -5.9966704e-09 -5.2853621e-09 -406.766 0 675360 -406.766 -406.766 5.1261922e-10 1.3104269e-09 7.4496518e-10 -5.1753443e-10 -406.766 0 Loop time of 0.364737 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.765783802 -406.766002444 -406.766002444 Force two-norm initial, final = 0.179995 2.50999e-12 Force max component initial, final = 0.168929 1.12417e-12 Final line search alpha, max atom move = 1 1.12417e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29472 | 0.29472 | 0.29472 | 0.0 | 80.80 Neigh | 0.0090523 | 0.0090523 | 0.0090523 | 0.0 | 2.48 Comm | 0.014598 | 0.014598 | 0.014598 | 0.0 | 4.00 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.04 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.17 Other | | 0.0456 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 675360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675360 -406.76783 -406.76783 -9.8989471 1.467913 -1.193393 -29.971361 -406.76783 0 675400 -406.7679 -406.7679 -2.9797242 2.9273002 -4.0224073 -7.8440655 -406.7679 0 675500 -406.7679 -406.7679 -0.45562971 0.6311052 -0.51468991 -1.4833044 -406.7679 0 675600 -406.7679 -406.7679 0.12092548 0.848487 -0.25053891 -0.23517165 -406.7679 0 675700 -406.7679 -406.7679 0.17104809 0.45922549 0.020757867 0.033160894 -406.7679 0 675800 -406.7679 -406.7679 -0.014253932 -0.039791598 -0.032601806 0.029631608 -406.7679 0 675900 -406.7679 -406.7679 0.0015117877 -0.0054094406 0.0026355945 0.0073092092 -406.7679 0 676000 -406.7679 -406.7679 -0.0024947809 -0.0052714406 -0.00063678581 -0.0015761163 -406.7679 0 676056 -406.7679 -406.7679 0.0012079508 0.0017509613 0.00023188872 0.0016410023 -406.7679 0 Loop time of 0.310799 on 1 procs for 696 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.767832461 -406.767900515 -406.767900515 Force two-norm initial, final = 0.0423939 2.35165e-06 Force max component initial, final = 0.0257111 1.50205e-06 Final line search alpha, max atom move = 1 1.50205e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25272 | 0.25272 | 0.25272 | 0.0 | 81.31 Neigh | 0.0064356 | 0.0064356 | 0.0064356 | 0.0 | 2.07 Comm | 0.012146 | 0.012146 | 0.012146 | 0.0 | 3.91 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.03 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.18 Other | | 0.03883 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676056 -406.78378 -406.78378 -79.002908 19.826122 -7.5504111 -249.28444 -406.78378 0 676100 -406.78408 -406.78408 -6.970528 -9.5101318 17.877859 -29.279312 -406.78408 0 676200 -406.7841 -406.7841 3.2648262 1.4275787 7.1601548 1.2067451 -406.7841 0 676300 -406.7841 -406.7841 0.069119158 -0.33757389 0.24989227 0.2950391 -406.7841 0 676400 -406.7841 -406.7841 0.0028692346 0.047858478 -0.055909312 0.016658537 -406.7841 0 676500 -406.7841 -406.7841 -0.0047853752 -0.0052386365 -0.0045463286 -0.0045711606 -406.7841 0 676550 -406.7841 -406.7841 -3.3368734e-05 0.00049054243 -0.00011542415 -0.00047522449 -406.7841 0 Loop time of 0.238983 on 1 procs for 494 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.783782957 -406.784096689 -406.784096689 Force two-norm initial, final = 0.22625 1.12656e-06 Force max component initial, final = 0.213848 4.20771e-07 Final line search alpha, max atom move = 1 4.20771e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18959 | 0.18959 | 0.18959 | 0.0 | 79.33 Neigh | 0.010004 | 0.010004 | 0.010004 | 0.0 | 4.19 Comm | 0.0098579 | 0.0098579 | 0.0098579 | 0.0 | 4.12 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.04 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.17 Other | | 0.02903 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676550 -406.81455 -406.81455 -125.82824 66.861843 -3.7473529 -440.59921 -406.81455 0 676600 -406.81537 -406.81537 23.986958 17.166705 11.340922 43.453246 -406.81537 0 676700 -406.81541 -406.81541 1.7122735 3.5277049 -2.0442585 3.6533743 -406.81541 0 676800 -406.81541 -406.81541 -1.2420607 -0.33491232 -0.99149275 -2.399777 -406.81541 0 676900 -406.81541 -406.81541 -0.48122695 0.088048814 -0.76748274 -0.76424693 -406.81541 0 677000 -406.81541 -406.81541 0.011698307 0.0044049807 0.012945862 0.017744079 -406.81541 0 677100 -406.81541 -406.81541 0.00020253735 2.4416543e-05 0.00095379535 -0.00037059984 -406.81541 0 677200 -406.81541 -406.81541 2.1670446e-06 3.3187071e-06 8.8376057e-07 2.298666e-06 -406.81541 0 677300 -406.81541 -406.81541 4.9149582e-09 -4.3748972e-08 4.3787578e-08 1.4706268e-08 -406.81541 0 677400 -406.81541 -406.81541 3.8927133e-09 9.6095812e-09 -5.3237329e-09 7.3922918e-09 -406.81541 0 677500 -406.81541 -406.81541 5.0628762e-09 8.2452376e-10 1.273617e-08 1.6279349e-09 -406.81541 0 677583 -406.81541 -406.81541 -1.2637354e-09 -1.4951591e-09 -1.4601706e-10 -2.15003e-09 -406.81541 0 Loop time of 0.562194 on 1 procs for 1033 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.814551355 -406.81540645 -406.81540645 Force two-norm initial, final = 0.399814 2.49739e-12 Force max component initial, final = 0.377936 1.84429e-12 Final line search alpha, max atom move = 1 1.84429e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44389 | 0.44389 | 0.44389 | 0.0 | 78.96 Neigh | 0.017343 | 0.017343 | 0.017343 | 0.0 | 3.08 Comm | 0.022054 | 0.022054 | 0.022054 | 0.0 | 3.92 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.17 Other | | 0.07776 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677583 -406.86195 -406.86195 -148.62648 148.00185 9.9237147 -603.805 -406.86195 0 677600 -406.86335 -406.86335 18.11585 5.1303879 33.070795 16.146368 -406.86335 0 677700 -406.86357 -406.86357 -0.58084423 3.5011398 -3.7620409 -1.4816316 -406.86357 0 677800 -406.86358 -406.86358 -1.3794619 -0.1192717 -2.9327296 -1.0863843 -406.86358 0 677900 -406.86358 -406.86358 -0.0031711711 -0.059819855 -0.0033507264 0.053657068 -406.86358 0 677967 -406.86358 -406.86358 0.00031629823 -0.0018382382 -0.0026292926 0.0054164255 -406.86358 0 Loop time of 0.210029 on 1 procs for 384 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.861954507 -406.863578904 -406.863578904 Force two-norm initial, final = 0.556523 9.63615e-06 Force max component initial, final = 0.51786 4.64572e-06 Final line search alpha, max atom move = 1 4.64572e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15484 | 0.15484 | 0.15484 | 0.0 | 73.72 Neigh | 0.020371 | 0.020371 | 0.020371 | 0.0 | 9.70 Comm | 0.0090725 | 0.0090725 | 0.0090725 | 0.0 | 4.32 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.04 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.16 Other | | 0.02532 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677967 -406.92841 -406.92841 -132.50762 284.55022 34.909351 -716.98244 -406.92841 0 678000 -406.9306 -406.9306 -29.277848 -27.352996 -9.2758305 -51.204718 -406.9306 0 678100 -406.93073 -406.93073 0.93190758 0.030552373 1.14007 1.6251003 -406.93073 0 678200 -406.93073 -406.93073 0.10838783 -0.0014165147 0.031348409 0.29523161 -406.93073 0 678300 -406.93073 -406.93073 0.0357428 0.089769733 0.054388459 -0.036929792 -406.93073 0 678400 -406.93073 -406.93073 0.00015234491 0.00050445673 0.00039584866 -0.00044327068 -406.93073 0 678500 -406.93073 -406.93073 -2.5185408e-06 1.6940036e-07 -2.6162635e-06 -5.1087592e-06 -406.93073 0 678600 -406.93073 -406.93073 -6.0495158e-08 -1.3746225e-06 -5.775995e-08 1.250897e-06 -406.93073 0 678700 -406.93073 -406.93073 -2.3961145e-08 -6.0089594e-09 -4.5049655e-08 -2.0824821e-08 -406.93073 0 678781 -406.93073 -406.93073 8.8369379e-09 7.0645772e-09 1.2766171e-08 6.6800655e-09 -406.93073 0 Loop time of 0.415386 on 1 procs for 814 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.928414024 -406.930734484 -406.930734484 Force two-norm initial, final = 0.688429 1.39021e-11 Force max component initial, final = 0.614819 1.09455e-11 Final line search alpha, max atom move = 1 1.09455e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32683 | 0.32683 | 0.32683 | 0.0 | 78.68 Neigh | 0.019236 | 0.019236 | 0.019236 | 0.0 | 4.63 Comm | 0.016915 | 0.016915 | 0.016915 | 0.0 | 4.07 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.04 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.18 Other | | 0.05148 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678781 -407.01535 -407.01535 -58.862557 494.86233 77.401549 -748.85155 -407.01535 0 678800 -407.01761 -407.01761 -33.676933 -12.362164 -8.32543 -80.343204 -407.01761 0 678900 -407.01796 -407.01796 -17.842288 -11.763232 -30.854482 -10.909149 -407.01796 0 679000 -407.01798 -407.01798 -0.57309797 -3.3485428 -0.10371572 1.7329646 -407.01798 0 679100 -407.01798 -407.01798 -0.10491521 1.3537551 -0.24820452 -1.4202962 -407.01798 0 679200 -407.01798 -407.01798 0.10464484 0.085859999 0.13486346 0.093211068 -407.01798 0 679282 -407.01798 -407.01798 -0.0015108648 0.00038000811 -0.024925184 0.020012582 -407.01798 0 Loop time of 0.297523 on 1 procs for 501 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.015353016 -407.017976932 -407.017976932 Force two-norm initial, final = 0.797288 2.75032e-05 Force max component initial, final = 0.642028 2.13679e-05 Final line search alpha, max atom move = 1 2.13679e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22337 | 0.22337 | 0.22337 | 0.0 | 75.08 Neigh | 0.024763 | 0.024763 | 0.024763 | 0.0 | 8.32 Comm | 0.016229 | 0.016229 | 0.016229 | 0.0 | 5.45 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.16 Other | | 0.03261 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679282 -407.1226 -407.1226 59.973748 759.14689 133.33778 -712.56343 -407.1226 0 679300 -407.12476 -407.12476 33.83055 92.948483 12.590455 -4.0472877 -407.12476 0 679400 -407.12511 -407.12511 3.515756 17.569676 -7.8772329 0.85482503 -407.12511 0 679500 -407.12511 -407.12511 5.92208 3.7968132 4.7281058 9.241321 -407.12511 0 679600 -407.12511 -407.12511 0.070711468 -0.2699993 0.61274631 -0.13061261 -407.12511 0 679700 -407.12511 -407.12511 -0.0051172311 -0.012896102 0.0088273302 -0.011282921 -407.12511 0 679800 -407.12511 -407.12511 1.7136357e-05 -0.00071342394 -0.000116008 0.00088084101 -407.12511 0 679900 -407.12511 -407.12511 1.1307994e-07 2.3609861e-06 1.026996e-06 -3.0487423e-06 -407.12511 0 679947 -407.12511 -407.12511 1.1082762e-06 1.6894331e-06 1.4705888e-05 -1.3070492e-05 -407.12511 0 Loop time of 0.350768 on 1 procs for 665 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.122597249 -407.125114536 -407.125114536 Force two-norm initial, final = 0.919535 1.69904e-08 Force max component initial, final = 0.650761 1.26067e-08 Final line search alpha, max atom move = 1 1.26067e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27061 | 0.27061 | 0.27061 | 0.0 | 77.15 Neigh | 0.022286 | 0.022286 | 0.022286 | 0.0 | 6.35 Comm | 0.014701 | 0.014701 | 0.014701 | 0.0 | 4.19 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.17 Other | | 0.04245 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679947 -407.24725 -407.24725 266.55101 1169.0651 204.52268 -573.93473 -407.24725 0 680000 -407.24914 -407.24914 -12.12452 -10.119379 -20.643971 -5.6102098 -407.24914 0 680100 -407.24921 -407.24921 -0.038228359 -0.6639308 -0.087374613 0.63662034 -407.24921 0 680200 -407.24921 -407.24921 -0.10324303 0.24556483 0.093080658 -0.64837458 -407.24921 0 680300 -407.24921 -407.24921 -0.047551763 -0.18240009 -0.55061289 0.59035769 -407.24921 0 680400 -407.24921 -407.24921 -0.044531542 0.0073665892 -0.0596574 -0.081303816 -407.24921 0 680500 -407.24921 -407.24921 0.007620692 -0.0017462411 0.037469145 -0.012860828 -407.24921 0 680519 -407.24921 -407.24921 -0.0049410953 -0.0051882004 -0.0049191717 -0.004715914 -407.24921 0 Loop time of 0.29063 on 1 procs for 572 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.247251108 -407.249214833 -407.249214833 Force two-norm initial, final = 1.14083 7.79718e-06 Force max component initial, final = 1.0021 4.44483e-06 Final line search alpha, max atom move = 1 4.44483e-06 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22159 | 0.22159 | 0.22159 | 0.0 | 76.25 Neigh | 0.020788 | 0.020788 | 0.020788 | 0.0 | 7.15 Comm | 0.012263 | 0.012263 | 0.012263 | 0.0 | 4.22 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.04 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.18 Other | | 0.03535 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680519 -407.38266 -407.38266 564.12279 1721.5715 288.41623 -317.61941 -407.38266 0 680600 -407.38395 -407.38395 -3.3240909 -4.6472347 -3.4638085 -1.8612296 -407.38395 0 680700 -407.38396 -407.38396 1.1716676 -1.8614027 10.285501 -4.9090954 -407.38396 0 680800 -407.38396 -407.38396 2.1944137 2.2308831 5.4221435 -1.0697853 -407.38396 0 680900 -407.38396 -407.38396 0.83343098 1.0255765 0.72906915 0.74564726 -407.38396 0 681000 -407.38396 -407.38396 0.052616101 0.054817081 0.058877431 0.044153792 -407.38396 0 681100 -407.38396 -407.38396 0.031264866 0.023365635 0.031694885 0.03873408 -407.38396 0 681200 -407.38396 -407.38396 0.021929649 0.0040126943 0.029335419 0.032440832 -407.38396 0 681300 -407.38396 -407.38396 -3.3412103e-07 1.146201e-05 5.0491765e-06 -1.7513549e-05 -407.38396 0 681344 -407.38396 -407.38396 9.4205879e-07 3.7136589e-05 4.1983042e-05 -7.6293454e-05 -407.38396 0 Loop time of 0.385587 on 1 procs for 825 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.382658045 -407.383963581 -407.383963581 Force two-norm initial, final = 1.52401 8.30671e-08 Force max component initial, final = 1.47586 6.54524e-08 Final line search alpha, max atom move = 1 6.54524e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30108 | 0.30108 | 0.30108 | 0.0 | 78.08 Neigh | 0.021076 | 0.021076 | 0.021076 | 0.0 | 5.47 Comm | 0.016124 | 0.016124 | 0.016124 | 0.0 | 4.18 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.04 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.17 Other | | 0.04651 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681344 -407.5198 -407.5198 751.08675 2046.9973 322.53773 -116.27482 -407.5198 0 681400 -407.52085 -407.52085 -1.5851486 -1.3818253 -3.1434761 -0.23014462 -407.52085 0 681500 -407.52086 -407.52086 -0.27630141 0.19814636 -1.7178261 0.6907755 -407.52086 0 681600 -407.52086 -407.52086 -0.65211377 -0.5410528 -0.71431924 -0.70096926 -407.52086 0 681700 -407.52086 -407.52086 0.058238665 0.34828814 -0.9188658 0.74529366 -407.52086 0 681800 -407.52086 -407.52086 0.0018924123 -0.023122572 -0.0094834615 0.038283271 -407.52086 0 681900 -407.52086 -407.52086 -0.072076849 -0.018777552 -0.080671791 -0.1167812 -407.52086 0 682000 -407.52086 -407.52086 0.050892257 0.035602986 0.082162935 0.034910848 -407.52086 0 682100 -407.52086 -407.52086 -0.01683572 -0.011540599 -0.017390081 -0.02157648 -407.52086 0 682200 -407.52086 -407.52086 -1.7299809e-06 1.2270156e-05 -4.8212926e-05 3.0752828e-05 -407.52086 0 682292 -407.52086 -407.52086 7.4185146e-10 -8.6492599e-09 1.5984263e-08 -5.1094484e-09 -407.52086 0 Loop time of 0.417964 on 1 procs for 948 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.519801557 -407.520856333 -407.520856333 Force two-norm initial, final = 1.78028 3.17117e-11 Force max component initial, final = 1.75546 1.37184e-11 Final line search alpha, max atom move = 1 1.37184e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33834 | 0.33834 | 0.33834 | 0.0 | 80.95 Neigh | 0.0099609 | 0.0099609 | 0.0099609 | 0.0 | 2.38 Comm | 0.016902 | 0.016902 | 0.016902 | 0.0 | 4.04 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.04 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.18 Other | | 0.05184 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682292 -407.64814 -407.64814 471.19489 1422.8233 263.05283 -272.29148 -407.64814 0 682300 -407.6491 -407.6491 69.078226 103.43713 71.889834 31.907715 -407.6491 0 682400 -407.64931 -407.64931 1.6487523 1.1821781 1.2312332 2.5328456 -407.64931 0 682500 -407.64932 -407.64932 0.16622697 -0.47372043 -0.055103358 1.0275047 -407.64932 0 682600 -407.64932 -407.64932 1.0362423 4.0344065 -0.35544956 -0.57023019 -407.64932 0 682700 -407.64932 -407.64932 -0.18674674 0.30846005 -0.60094375 -0.26775653 -407.64932 0 682800 -407.64932 -407.64932 0.021888857 0.0030026998 -0.0091247727 0.071788643 -407.64932 0 682900 -407.64932 -407.64932 0.013460878 0.037745855 0.0031137899 -0.00047701022 -407.64932 0 683000 -407.64932 -407.64932 3.1144501e-06 -0.00014496045 5.9871844e-05 9.443196e-05 -407.64932 0 683076 -407.64932 -407.64932 -6.784823e-08 4.928452e-07 6.6316361e-07 -1.3595535e-06 -407.64932 0 Loop time of 0.394275 on 1 procs for 784 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.648135991 -407.649323236 -407.649323236 Force two-norm initial, final = 1.26698 1.39565e-09 Force max component initial, final = 1.22081 1.16728e-09 Final line search alpha, max atom move = 1 1.16728e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30803 | 0.30803 | 0.30803 | 0.0 | 78.13 Neigh | 0.020798 | 0.020798 | 0.020798 | 0.0 | 5.28 Comm | 0.016244 | 0.016244 | 0.016244 | 0.0 | 4.12 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.04 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.18 Other | | 0.04832 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683076 -407.7617 -407.7617 -246.64759 -135.27044 182.22134 -786.89367 -407.7617 0 683100 -407.76532 -407.76532 -122.81716 -143.0265 2.2072111 -227.63219 -407.76532 0 683200 -407.76578 -407.76578 41.977354 20.044259 24.475007 81.412796 -407.76578 0 683300 -407.76582 -407.76582 0.99295215 -8.206208 8.0567211 3.1283434 -407.76582 0 683400 -407.76582 -407.76582 1.7984413 0.55119937 1.8930648 2.9510597 -407.76582 0 683500 -407.76582 -407.76582 -0.21332383 -0.18865212 -0.26135562 -0.18996377 -407.76582 0 683600 -407.76582 -407.76582 0.0019400589 -0.0096162363 0.01022234 0.0052140732 -407.76582 0 683700 -407.76582 -407.76582 0.00027597947 -0.0027752226 0.0021462491 0.0014569119 -407.76582 0 683800 -407.76582 -407.76582 -6.2714326e-06 -0.00034471115 0.00030839248 1.7504373e-05 -407.76582 0 683801 -407.76582 -407.76582 0.00062167707 0.00056535816 0.0005848107 0.00071486233 -407.76582 0 Loop time of 0.371817 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.761704246 -407.765822979 -407.765822979 Force two-norm initial, final = 0.742466 9.42441e-07 Force max component initial, final = 0.675377 6.13657e-07 Final line search alpha, max atom move = 1 6.13657e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27893 | 0.27893 | 0.27893 | 0.0 | 75.02 Neigh | 0.031819 | 0.031819 | 0.031819 | 0.0 | 8.56 Comm | 0.016195 | 0.016195 | 0.016195 | 0.0 | 4.36 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.04 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.16 Other | | 0.04414 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683801 -407.8654 -407.8654 -810.23713 -1434.604 176.53464 -1172.642 -407.8654 0 683900 -407.87292 -407.87292 -4.4880537 -15.721932 -1.1664991 3.4242701 -407.87292 0 684000 -407.87295 -407.87295 -1.6669591 0.19528887 -2.2088735 -2.9872927 -407.87295 0 684100 -407.87295 -407.87295 -0.27732519 -0.065627882 -0.69572425 -0.070623436 -407.87295 0 684200 -407.87295 -407.87295 -0.0060733573 0.12208426 -0.040427195 -0.099877134 -407.87295 0 684300 -407.87295 -407.87295 -0.0056451416 -0.0075717731 -0.0012254973 -0.0081381544 -407.87295 0 684400 -407.87295 -407.87295 -1.8866158e-05 0.00024076571 -0.0001373799 -0.00015998429 -407.87295 0 684436 -407.87295 -407.87295 -2.6947489e-06 -1.0763737e-05 -9.1244901e-07 3.5919388e-06 -407.87295 0 Loop time of 0.297788 on 1 procs for 635 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.865399888 -407.872949401 -407.872949401 Force two-norm initial, final = 1.62971 1.01301e-08 Force max component initial, final = 1.23104 9.23716e-09 Final line search alpha, max atom move = 1 9.23716e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22783 | 0.22783 | 0.22783 | 0.0 | 76.51 Neigh | 0.022255 | 0.022255 | 0.022255 | 0.0 | 7.47 Comm | 0.012537 | 0.012537 | 0.012537 | 0.0 | 4.21 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.16 Other | | 0.03458 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 84 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684436 -407.95603 -407.95603 -862.26469 -1720.3614 251.52732 -1117.96 -407.95603 0 684500 -407.96266 -407.96266 -9.1266838 -9.8269418 -25.017293 7.4641831 -407.96266 0 684600 -407.96285 -407.96285 11.703822 0.57817996 18.337747 16.19554 -407.96285 0 684700 -407.96285 -407.96285 0.20523793 0.27226092 0.10687814 0.23657472 -407.96285 0 684800 -407.96285 -407.96285 -0.0062194385 -0.0052617816 -0.0066747084 -0.0067218256 -407.96285 0 684900 -407.96285 -407.96285 -6.2862662e-06 0.00058151796 -0.00066969622 6.9319468e-05 -407.96285 0 684980 -407.96285 -407.96285 -1.3015375e-06 -1.0939572e-06 -1.427053e-06 -1.3836024e-06 -407.96285 0 Loop time of 0.255021 on 1 procs for 544 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.956034396 -407.962854647 -407.962854647 Force two-norm initial, final = 1.79965 2.34491e-09 Force max component initial, final = 1.4754 1.22246e-09 Final line search alpha, max atom move = 1 1.22246e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18974 | 0.18974 | 0.18974 | 0.0 | 74.40 Neigh | 0.024962 | 0.024962 | 0.024962 | 0.0 | 9.79 Comm | 0.010964 | 0.010964 | 0.010964 | 0.0 | 4.30 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.16 Other | | 0.02885 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684980 -408.01944 -408.01944 -644.71242 -1483.585 360.86408 -811.41635 -408.01944 0 685000 -408.02296 -408.02296 -105.97851 -314.08824 169.72153 -173.56881 -408.02296 0 685100 -408.02338 -408.02338 -19.482504 13.192935 -52.41247 -19.227978 -408.02338 0 685200 -408.0234 -408.0234 -2.7861005 2.07054 -4.5642161 -5.8646255 -408.0234 0 685300 -408.0234 -408.0234 -0.029653531 -0.27103088 0.09172402 0.090346266 -408.0234 0 685400 -408.0234 -408.0234 0.042932819 0.055875415 0.1625392 -0.089616161 -408.0234 0 685430 -408.0234 -408.0234 -0.00099285231 -0.01480721 -0.0020425412 0.013871195 -408.0234 0 Loop time of 0.206507 on 1 procs for 450 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.01944409 -408.023399182 -408.023399182 Force two-norm initial, final = 1.49979 1.88682e-05 Force max component initial, final = 1.27163 1.26968e-05 Final line search alpha, max atom move = 1 1.26968e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15754 | 0.15754 | 0.15754 | 0.0 | 76.29 Neigh | 0.015895 | 0.015895 | 0.015895 | 0.0 | 7.70 Comm | 0.0087893 | 0.0087893 | 0.0087893 | 0.0 | 4.26 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.04 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.16 Other | | 0.02387 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685430 -408.04974 -408.04974 -258.52464 -954.65809 513.31913 -334.23497 -408.04974 0 685500 -408.05101 -408.05101 -14.525726 -18.444576 0.98714937 -26.119751 -408.05101 0 685600 -408.05104 -408.05104 4.8306959 19.140753 -13.652532 9.0038657 -408.05104 0 685700 -408.05105 -408.05105 0.14681076 0.10746936 -0.81946632 1.1524292 -408.05105 0 685800 -408.05105 -408.05105 -0.043379441 -0.11505382 0.020592244 -0.035676746 -408.05105 0 685900 -408.05105 -408.05105 0.00010336944 -4.9170004e-05 0.0003649659 -5.6875624e-06 -408.05105 0 685956 -408.05105 -408.05105 -6.4042493e-05 -0.0002430285 -0.00018303714 0.00023393816 -408.05105 0 Loop time of 0.228411 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.049737505 -408.05104596 -408.05104596 Force two-norm initial, final = 0.979374 3.31106e-07 Force max component initial, final = 0.81794 2.08321e-07 Final line search alpha, max atom move = 1 2.08321e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17782 | 0.17782 | 0.17782 | 0.0 | 77.85 Neigh | 0.01391 | 0.01391 | 0.01391 | 0.0 | 6.09 Comm | 0.0095925 | 0.0095925 | 0.0095925 | 0.0 | 4.20 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.16 Other | | 0.02664 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685956 -408.04757 -408.04757 126.6058 -436.03877 671.24252 144.61364 -408.04757 0 686000 -408.04814 -408.04814 -8.2406036 -25.12759 36.227247 -35.821468 -408.04814 0 686100 -408.04816 -408.04816 -1.2947782 -0.96764013 -1.5173075 -1.3993871 -408.04816 0 686200 -408.04816 -408.04816 -0.12772794 -0.043937531 -0.40176106 0.062514777 -408.04816 0 686300 -408.04816 -408.04816 -0.10500426 -0.20343352 -0.097488967 -0.014090303 -408.04816 0 686400 -408.04816 -408.04816 -0.16876619 -0.1693444 -0.21887532 -0.11807885 -408.04816 0 686500 -408.04816 -408.04816 -1.615889e-05 -1.049219e-05 -6.3440169e-05 2.5455688e-05 -408.04816 0 686600 -408.04816 -408.04816 -1.8451472e-06 -2.6017165e-06 -3.1039682e-06 1.7024317e-07 -408.04816 0 686700 -408.04816 -408.04816 -2.0953369e-09 3.1033987e-08 -2.5426963e-08 -1.1893035e-08 -408.04816 0 686795 -408.04816 -408.04816 4.5239945e-09 8.269093e-09 1.5671899e-09 3.7357007e-09 -408.04816 0 Loop time of 0.352881 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.047566105 -408.048161975 -408.048161975 Force two-norm initial, final = 0.701563 9.50691e-12 Force max component initial, final = 0.575027 7.08741e-12 Final line search alpha, max atom move = 1 7.08741e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28253 | 0.28253 | 0.28253 | 0.0 | 80.06 Neigh | 0.011832 | 0.011832 | 0.011832 | 0.0 | 3.35 Comm | 0.014629 | 0.014629 | 0.014629 | 0.0 | 4.15 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.04 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.18 Other | | 0.04311 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 46 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 : 686795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686795 -408.01847 -408.01847 365.79759 -152.32777 786.74251 462.97804 -408.01847 0 686800 -408.01912 -408.01912 112.18891 -473.72467 101.26124 709.03017 -408.01912 0 686900 -408.01965 -408.01965 11.021463 26.776842 1.4529566 4.8345921 -408.01965 0 687000 -408.01967 -408.01967 -0.052180023 2.2094363 -2.8826857 0.51670926 -408.01967 0 687100 -408.01967 -408.01967 -0.033049455 -0.023940407 -0.035646854 -0.039561105 -408.01967 0 687107 -408.01967 -408.01967 0.025154454 0.027047994 -0.038431917 0.086847286 -408.01967 0 Loop time of 0.144932 on 1 procs for 312 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.01847322 -408.019670499 -408.019670499 Force two-norm initial, final = 0.804163 8.49932e-05 Force max component initial, final = 0.674035 7.44147e-05 Final line search alpha, max atom move = 1 7.44147e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10459 | 0.10459 | 0.10459 | 0.0 | 72.16 Neigh | 0.017227 | 0.017227 | 0.017227 | 0.0 | 11.89 Comm | 0.0064967 | 0.0064967 | 0.0064967 | 0.0 | 4.48 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.04 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.15 Other | | 0.01634 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687107 -407.96869 -407.96869 479.84435 -59.116777 872.47329 626.17652 -407.96869 0 687200 -407.97053 -407.97053 -2.0430127 -6.4711622 -2.42556 2.767684 -407.97053 0 687300 -407.97053 -407.97053 -0.32391 -0.36284937 0.038359757 -0.6472404 -407.97053 0 687400 -407.97053 -407.97053 -0.091391015 -0.16982541 0.014804233 -0.11915187 -407.97053 0 687500 -407.97053 -407.97053 0.061537898 -0.17840833 0.11455896 0.24846307 -407.97053 0 687600 -407.97053 -407.97053 0.096148088 0.068763804 0.17262345 0.047057013 -407.97053 0 687700 -407.97053 -407.97053 0.030751012 0.00087016045 0.060261863 0.031121013 -407.97053 0 687800 -407.97053 -407.97053 0.0050757908 -0.0041844353 0.024292369 -0.0048805617 -407.97053 0 687900 -407.97053 -407.97053 -0.00070022881 -0.00081439436 -0.00072843067 -0.00055786139 -407.97053 0 688000 -407.97053 -407.97053 -6.042458e-06 -7.8080882e-06 -4.8216917e-06 -5.4975941e-06 -407.97053 0 688100 -407.97053 -407.97053 -2.1757436e-06 -1.248042e-06 -2.8434539e-06 -2.4357348e-06 -407.97053 0 688200 -407.97053 -407.97053 -1.234133e-10 -3.5175402e-09 -3.1012455e-10 3.4574249e-09 -407.97053 0 688300 -407.97053 -407.97053 6.7161543e-10 1.9441876e-09 -1.5049686e-09 1.5756273e-09 -407.97053 0 688335 -407.97053 -407.97053 -8.1943226e-10 -1.4934417e-09 8.5813644e-10 -1.8229915e-09 -407.97053 0 Loop time of 0.500727 on 1 procs for 1228 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 = -407.968689829 -407.970530276 -407.970530276 Force two-norm initial, final = 0.937158 3.12968e-12 Force max component initial, final = 0.747663 1.56244e-12 Final line search alpha, max atom move = 1 1.56244e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39664 | 0.39664 | 0.39664 | 0.0 | 79.21 Neigh | 0.017481 | 0.017481 | 0.017481 | 0.0 | 3.49 Comm | 0.02155 | 0.02155 | 0.02155 | 0.0 | 4.30 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.04 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.19 Other | | 0.06393 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688335 -407.90355 -407.90355 531.0024 -43.9439 916.97128 719.9798 -407.90355 0 688400 -407.90578 -407.90578 25.252851 24.380053 22.336396 29.042105 -407.90578 0 688500 -407.90583 -407.90583 -0.53483385 0.42568193 -0.89950752 -1.130676 -407.90583 0 688600 -407.90583 -407.90583 -0.18570489 -0.32308862 -0.10075353 -0.13327251 -407.90583 0 688700 -407.90583 -407.90583 -0.0082932439 -0.014311445 -0.01809243 0.007524143 -407.90583 0 688800 -407.90583 -407.90583 -0.00054470566 0.0010682874 -0.0013733896 -0.0013290148 -407.90583 0 688900 -407.90583 -407.90583 -3.7441975e-06 -3.4751861e-06 -5.3216534e-06 -2.435753e-06 -407.90583 0 689000 -407.90583 -407.90583 -4.425967e-09 -1.0263289e-08 -8.6119728e-10 -2.153415e-09 -407.90583 0 689011 -407.90583 -407.90583 2.3843092e-08 2.6427043e-08 7.8069976e-09 3.7295236e-08 -407.90583 0 Loop time of 0.293443 on 1 procs for 676 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.903549567 -407.905832013 -407.905832013 Force two-norm initial, final = 1.01725 3.98549e-11 Force max component initial, final = 0.78604 3.19752e-11 Final line search alpha, max atom move = 1 3.19752e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22626 | 0.22626 | 0.22626 | 0.0 | 77.11 Neigh | 0.016266 | 0.016266 | 0.016266 | 0.0 | 5.54 Comm | 0.013244 | 0.013244 | 0.013244 | 0.0 | 4.51 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.04 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.19 Other | | 0.03697 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 63 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689011 -407.83177 -407.83177 479.64558 -116.56903 856.87506 698.63072 -407.83177 0 689100 -407.8339 -407.8339 6.3612428 17.952546 -13.599269 14.730452 -407.8339 0 689200 -407.83394 -407.83394 0.050953616 0.10238865 0.92192511 -0.87145292 -407.83394 0 689300 -407.83394 -407.83394 -0.0044343536 0.021572211 0.0059379152 -0.040813187 -407.83394 0 689400 -407.83394 -407.83394 0.0030027126 0.000814886 -0.0011430083 0.0093362601 -407.83394 0 689419 -407.83394 -407.83394 -0.0024624469 0.00041432091 0.0050776702 -0.012879332 -407.83394 0 Loop time of 0.193314 on 1 procs for 408 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.831771337 -407.833937577 -407.833937577 Force two-norm initial, final = 0.969162 1.22931e-05 Force max component initial, final = 0.734786 1.10459e-05 Final line search alpha, max atom move = 1 1.10459e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14004 | 0.14004 | 0.14004 | 0.0 | 72.44 Neigh | 0.021157 | 0.021157 | 0.021157 | 0.0 | 10.94 Comm | 0.0089917 | 0.0089917 | 0.0089917 | 0.0 | 4.65 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.04 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.18 Other | | 0.02271 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689419 -407.76544 -407.76544 359.46466 -216.68019 709.04458 586.0296 -407.76544 0 689500 -407.76697 -407.76697 -17.839607 -19.731356 -13.921477 -19.865988 -407.76697 0 689600 -407.76699 -407.76699 2.1704336 1.9779311 3.7209019 0.81246784 -407.76699 0 689700 -407.76699 -407.76699 0.16390458 0.16682239 -0.66265805 0.9875494 -407.76699 0 689800 -407.76699 -407.76699 0.0062847634 0.023087246 -0.0055844859 0.0013515297 -407.76699 0 689900 -407.76699 -407.76699 -3.573122e-05 -0.00046423781 9.0147931e-05 0.00026689622 -407.76699 0 690000 -407.76699 -407.76699 -6.1237565e-09 1.7961971e-07 -1.8632473e-07 -1.1666254e-08 -407.76699 0 690027 -407.76699 -407.76699 -1.117077e-07 -1.7651094e-07 8.0342898e-09 -1.6664645e-07 -407.76699 0 Loop time of 0.264121 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.765435547 -407.766994673 -407.766994673 Force two-norm initial, final = 0.822576 2.83972e-10 Force max component initial, final = 0.608232 1.51498e-10 Final line search alpha, max atom move = 1 1.51498e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20391 | 0.20391 | 0.20391 | 0.0 | 77.20 Neigh | 0.014709 | 0.014709 | 0.014709 | 0.0 | 5.57 Comm | 0.011571 | 0.011571 | 0.011571 | 0.0 | 4.38 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.04 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.19 Other | | 0.03332 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690027 -407.71571 -407.71571 294.62798 -183.53158 578.29775 489.11778 -407.71571 0 690100 -407.71673 -407.71673 -6.5487879 -4.4263006 -24.680233 9.4601695 -407.71673 0 690200 -407.71675 -407.71675 0.17730703 -0.89805377 0.32788417 1.1020907 -407.71675 0 690300 -407.71675 -407.71675 1.5524749 2.4420608 0.9681637 1.2472001 -407.71675 0 690400 -407.71675 -407.71675 0.02071089 0.53144228 0.17945369 -0.6487633 -407.71675 0 690500 -407.71675 -407.71675 -4.3470035e-05 0.001742801 -0.002111098 0.00023788688 -407.71675 0 690600 -407.71675 -407.71675 0.00011914097 -0.00017748099 0.00018591054 0.00034899336 -407.71675 0 690700 -407.71675 -407.71675 -3.6069561e-06 2.1377685e-05 -8.417901e-06 -2.3780652e-05 -407.71675 0 690719 -407.71675 -407.71675 5.5262669e-06 1.7997105e-06 -2.0924745e-05 3.5703836e-05 -407.71675 0 Loop time of 0.287299 on 1 procs for 692 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.715713111 -407.716748099 -407.716748099 Force two-norm initial, final = 0.677526 3.63945e-08 Force max component initial, final = 0.496222 3.06394e-08 Final line search alpha, max atom move = 1 3.06394e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22343 | 0.22343 | 0.22343 | 0.0 | 77.77 Neigh | 0.014973 | 0.014973 | 0.014973 | 0.0 | 5.21 Comm | 0.012466 | 0.012466 | 0.012466 | 0.0 | 4.34 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.04 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.18 Other | | 0.03578 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690719 -407.68756 -407.68756 251.74885 -64.354583 424.18136 395.41979 -407.68756 0 690800 -407.68815 -407.68815 13.332276 24.707656 1.6737774 13.615396 -407.68815 0 690900 -407.68816 -407.68816 -1.2155209 0.85113189 -1.4052358 -3.0924588 -407.68816 0 691000 -407.68816 -407.68816 0.98809833 0.75404999 1.2206801 0.98956486 -407.68816 0 691100 -407.68816 -407.68816 0.0015597881 0.0022277449 0.00031234865 0.0021392706 -407.68816 0 691200 -407.68816 -407.68816 2.0698711e-05 0.00014499512 2.5882533e-05 -0.00010878152 -407.68816 0 691300 -407.68816 -407.68816 -9.0880889e-10 -3.408613e-08 2.2679598e-08 8.6801052e-09 -407.68816 0 691394 -407.68816 -407.68816 -3.6140935e-09 -1.7172441e-09 -3.9254157e-09 -5.1996208e-09 -407.68816 0 Loop time of 0.30535 on 1 procs for 675 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.687558978 -407.688164758 -407.688164758 Force two-norm initial, final = 0.50758 6.41351e-12 Force max component initial, final = 0.36407 4.46311e-12 Final line search alpha, max atom move = 1 4.46311e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24125 | 0.24125 | 0.24125 | 0.0 | 79.01 Neigh | 0.010435 | 0.010435 | 0.010435 | 0.0 | 3.42 Comm | 0.013019 | 0.013019 | 0.013019 | 0.0 | 4.26 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.04 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.18 Other | | 0.04 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691394 -407.67966 -407.67966 115.01819 -7.6091385 129.48744 223.17626 -407.67966 0 691400 -407.67978 -407.67978 -71.799818 0.38934998 -57.580475 -158.20833 -407.67978 0 691500 -407.67985 -407.67985 17.830844 24.035134 3.4057372 26.051661 -407.67985 0 691600 -407.67986 -407.67986 -0.26906213 0.18487146 0.5999474 -1.5920053 -407.67986 0 691700 -407.67986 -407.67986 -0.102972 -0.14682982 0.015219409 -0.17730558 -407.67986 0 691800 -407.67986 -407.67986 0.00075890055 -0.021464286 -0.025552803 0.049293791 -407.67986 0 691900 -407.67986 -407.67986 -0.00092069377 0.0022508372 -0.00081139041 -0.0042015281 -407.67986 0 692000 -407.67986 -407.67986 1.2384411e-06 3.3273423e-06 3.4239574e-06 -3.0359765e-06 -407.67986 0 692100 -407.67986 -407.67986 1.5146718e-07 1.7836683e-07 -2.96847e-10 2.7633156e-07 -407.67986 0 692200 -407.67986 -407.67986 -2.8101918e-09 -5.0070543e-09 -1.1011886e-08 7.5883646e-09 -407.67986 0 692290 -407.67986 -407.67986 -5.1433045e-09 -9.7926534e-09 4.1352966e-09 -9.7725567e-09 -407.67986 0 Loop time of 0.366948 on 1 procs for 896 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679656282 -407.679856337 -407.679856337 Force two-norm initial, final = 0.226562 1.29243e-11 Force max component initial, final = 0.191587 8.40747e-12 Final line search alpha, max atom move = 1 8.40747e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29061 | 0.29061 | 0.29061 | 0.0 | 79.20 Neigh | 0.010247 | 0.010247 | 0.010247 | 0.0 | 2.79 Comm | 0.01616 | 0.01616 | 0.01616 | 0.0 | 4.40 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.04 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.20 Other | | 0.04906 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692290 -407.6904 -407.6904 -40.774722 23.688993 -183.35529 37.342132 -407.6904 0 692300 -407.69047 -407.69047 -2.7314838 8.1480054 -17.714205 1.3717479 -407.69047 0 692400 -407.69048 -407.69048 0.24593938 -0.088063495 0.58581814 0.2400635 -407.69048 0 692500 -407.69048 -407.69048 0.29508163 0.50495563 0.035650698 0.34463857 -407.69048 0 692600 -407.69048 -407.69048 0.051981993 0.031156012 0.05088617 0.073903796 -407.69048 0 692700 -407.69048 -407.69048 -0.0024260573 0.011991733 -0.028831575 0.0095616696 -407.69048 0 692800 -407.69048 -407.69048 0.0043257906 0.0021641392 0.010161492 0.00065174097 -407.69048 0 692900 -407.69048 -407.69048 -0.0014267138 -0.0012888146 -0.0021327799 -0.00085854707 -407.69048 0 692906 -407.69048 -407.69048 -0.00086306884 -0.0021089378 -0.0027638135 0.0022835448 -407.69048 0 Loop time of 0.249344 on 1 procs for 616 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.69040196 -407.69048489 -407.69048489 Force two-norm initial, final = 0.165682 3.58794e-06 Force max component initial, final = 0.157416 2.373e-06 Final line search alpha, max atom move = 1 2.373e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20177 | 0.20177 | 0.20177 | 0.0 | 80.92 Neigh | 0.0035918 | 0.0035918 | 0.0035918 | 0.0 | 1.44 Comm | 0.010503 | 0.010503 | 0.010503 | 0.0 | 4.21 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.05 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.21 Other | | 0.03285 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 692906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692906 -407.72114 -407.72114 -149.49834 94.427234 -429.2134 -113.70885 -407.72114 0 693000 -407.72143 -407.72143 -3.2550282 -1.2134883 -5.0176572 -3.5339391 -407.72143 0 693100 -407.72143 -407.72143 0.23342334 0.79875055 0.56421791 -0.66269844 -407.72143 0 693200 -407.72143 -407.72143 0.28452029 0.40360557 0.12086992 0.32908538 -407.72143 0 693300 -407.72143 -407.72143 0.28492498 0.49924612 1.0644088 -0.70888001 -407.72143 0 693400 -407.72143 -407.72143 0.18384112 0.35401201 0.22537467 -0.027863314 -407.72143 0 693500 -407.72143 -407.72143 0.028317369 0.010259738 -0.002561543 0.077253911 -407.72143 0 693600 -407.72143 -407.72143 9.7735246e-05 0.00013382543 0.0001123203 4.7060003e-05 -407.72143 0 693645 -407.72143 -407.72143 0.00035499427 0.00036050225 0.00033759961 0.00036688096 -407.72143 0 Loop time of 0.310437 on 1 procs for 739 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.721139665 -407.721434793 -407.721434793 Force two-norm initial, final = 0.395376 5.28733e-07 Force max component initial, final = 0.368477 3.14922e-07 Final line search alpha, max atom move = 1 3.14922e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2509 | 0.2509 | 0.2509 | 0.0 | 80.82 Neigh | 0.0035417 | 0.0035417 | 0.0035417 | 0.0 | 1.14 Comm | 0.013469 | 0.013469 | 0.013469 | 0.0 | 4.34 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.21 Other | | 0.04174 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 693645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693645 -407.77185 -407.77185 -243.73659 141.27389 -619.2873 -253.19635 -407.77185 0 693700 -407.77255 -407.77255 3.3259581 3.308751 10.781642 -4.1125184 -407.77255 0 693800 -407.77256 -407.77256 0.63656833 -1.2624583 1.8222813 1.349882 -407.77256 0 693900 -407.77256 -407.77256 0.47376068 0.99827503 -0.30841219 0.73141921 -407.77256 0 694000 -407.77256 -407.77256 0.0025943089 0.0031236981 0.003174924 0.0014843044 -407.77256 0 694100 -407.77256 -407.77256 0.00031973386 0.0003167063 -6.081532e-05 0.00070331061 -407.77256 0 694200 -407.77256 -407.77256 9.9799004e-05 0.00014768377 2.8123244e-05 0.00012358999 -407.77256 0 694249 -407.77256 -407.77256 -1.2995182e-06 -4.9568712e-06 9.5491308e-06 -8.4908142e-06 -407.77256 0 Loop time of 0.263465 on 1 procs for 604 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.771845571 -407.772560581 -407.772560581 Force two-norm initial, final = 0.596295 1.19797e-08 Force max component initial, final = 0.531584 8.19814e-09 Final line search alpha, max atom move = 1 8.19814e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21016 | 0.21016 | 0.21016 | 0.0 | 79.77 Neigh | 0.0066233 | 0.0066233 | 0.0066233 | 0.0 | 2.51 Comm | 0.011652 | 0.011652 | 0.011652 | 0.0 | 4.42 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.20 Other | | 0.03441 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 694249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694249 -407.83549 -407.83549 -370.97575 83.501989 -791.01962 -405.40961 -407.83549 0 694300 -407.83673 -407.83673 29.023501 -18.50844 20.482513 85.096431 -407.83673 0 694400 -407.83675 -407.83675 -0.82277502 0.15863384 0.36857308 -2.995532 -407.83675 0 694500 -407.83675 -407.83675 0.062404238 -0.0036181382 -0.0002448439 0.1910757 -407.83675 0 694524 -407.83675 -407.83675 0.0034417582 -0.026826708 0.0048488306 0.032303152 -407.83675 0 Loop time of 0.1276 on 1 procs for 275 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.835490806 -407.836747713 -407.836747713 Force two-norm initial, final = 0.779725 4.83025e-05 Force max component initial, final = 0.678862 2.77168e-05 Final line search alpha, max atom move = 1 2.77168e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093417 | 0.093417 | 0.093417 | 0.0 | 73.21 Neigh | 0.012883 | 0.012883 | 0.012883 | 0.0 | 10.10 Comm | 0.0060413 | 0.0060413 | 0.0060413 | 0.0 | 4.73 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.06 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.17 Other | | 0.01496 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694524 -407.89981 -407.89981 -470.38973 -7.4064932 -894.98599 -508.77669 -407.89981 0 694600 -407.90145 -407.90145 -5.8842478 -1.1207681 5.9558403 -22.487816 -407.90145 0 694700 -407.90146 -407.90146 0.077299475 0.25308713 0.78880146 -0.80999016 -407.90146 0 694800 -407.90146 -407.90146 -0.085133694 -0.094180486 -0.074724768 -0.086495829 -407.90146 0 694900 -407.90146 -407.90146 -0.010257006 -0.0089792247 -0.010131555 -0.011660238 -407.90146 0 695000 -407.90146 -407.90146 -0.00040818254 0.00096071097 -0.0010536364 -0.0011316222 -407.90146 0 695100 -407.90146 -407.90146 -5.1150325e-05 -7.8647426e-05 -4.3485248e-05 -3.1318301e-05 -407.90146 0 695200 -407.90146 -407.90146 -1.1027044e-05 -1.5023761e-05 -3.9695298e-06 -1.408784e-05 -407.90146 0 695300 -407.90146 -407.90146 2.0792494e-08 3.2422179e-08 -1.0542038e-08 4.0497341e-08 -407.90146 0 695395 -407.90146 -407.90146 -3.0905429e-09 -3.0040539e-09 3.1718015e-09 -9.4393762e-09 -407.90146 0 Loop time of 0.394485 on 1 procs for 871 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.89981396 -407.901455359 -407.901455359 Force two-norm initial, final = 0.899322 9.21147e-12 Force max component initial, final = 0.767888 8.09674e-12 Final line search alpha, max atom move = 1 8.09674e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31272 | 0.31272 | 0.31272 | 0.0 | 79.27 Neigh | 0.011132 | 0.011132 | 0.011132 | 0.0 | 2.82 Comm | 0.016864 | 0.016864 | 0.016864 | 0.0 | 4.27 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.04 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.19 Other | | 0.05286 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695395 -407.95464 -407.95464 -464.51204 -10.801215 -877.67333 -505.06156 -407.95464 0 695400 -407.95577 -407.95577 -119.50648 505.48049 -421.48298 -442.51694 -407.95577 0 695500 -407.95617 -407.95617 -1.52462 -10.131888 6.9966028 -1.4385744 -407.95617 0 695600 -407.95617 -407.95617 0.039271115 -0.41902026 0.28353058 0.25330302 -407.95617 0 695700 -407.95617 -407.95617 -0.72442983 -0.50001848 -0.94257188 -0.73069914 -407.95617 0 695765 -407.95617 -407.95617 0.016798935 -0.0066264565 0.036049039 0.020974223 -407.95617 0 Loop time of 0.181433 on 1 procs for 370 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.954639071 -407.956166359 -407.956166359 Force two-norm initial, final = 0.88388 4.34455e-05 Force max component initial, final = 0.752806 3.09255e-05 Final line search alpha, max atom move = 1 3.09255e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13668 | 0.13668 | 0.13668 | 0.0 | 75.33 Neigh | 0.013988 | 0.013988 | 0.013988 | 0.0 | 7.71 Comm | 0.0078776 | 0.0078776 | 0.0078776 | 0.0 | 4.34 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.05 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.19 Other | | 0.02245 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695765 -407.99344 -407.99344 -385.13882 57.675757 -783.92751 -429.1647 -407.99344 0 695800 -407.99451 -407.99451 -32.869105 -25.429551 -24.521494 -48.656272 -407.99451 0 695900 -407.99453 -407.99453 -6.820435 -3.388076 -5.7269115 -11.346317 -407.99453 0 696000 -407.99453 -407.99453 0.12104298 0.35648077 -0.25615256 0.26280074 -407.99453 0 696100 -407.99453 -407.99453 0.11921181 0.034971358 0.1366536 0.18601046 -407.99453 0 696200 -407.99453 -407.99453 0.17796189 0.20685623 0.090208668 0.23682077 -407.99453 0 696300 -407.99453 -407.99453 0.0071633717 0.0072458027 0.0083607897 0.0058835226 -407.99453 0 696377 -407.99453 -407.99453 -0.0022445787 -1.8299392e-06 -0.0030251263 -0.0037067799 -407.99453 0 Loop time of 0.299298 on 1 procs for 612 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.993440479 -407.994527893 -407.994527893 Force two-norm initial, final = 0.779812 4.14171e-06 Force max component initial, final = 0.672203 3.17783e-06 Final line search alpha, max atom move = 1 3.17783e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24029 | 0.24029 | 0.24029 | 0.0 | 80.29 Neigh | 0.0078003 | 0.0078003 | 0.0078003 | 0.0 | 2.61 Comm | 0.012419 | 0.012419 | 0.012419 | 0.0 | 4.15 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.05 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.20 Other | | 0.03804 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 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 : 696377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696377 -408.01226 -408.01226 -277.02735 184.8326 -698.15847 -317.75618 -408.01226 0 696400 -408.01289 -408.01289 12.791774 42.478053 -6.7215874 2.6188559 -408.01289 0 696500 -408.01291 -408.01291 -0.065398039 -2.148493 -2.9875233 4.9398223 -408.01291 0 696600 -408.01291 -408.01291 1.0965728 0.72770499 2.1533969 0.40861647 -408.01291 0 696700 -408.01291 -408.01291 -0.46038642 -0.56027497 -0.75343689 -0.067447415 -408.01291 0 696800 -408.01291 -408.01291 -0.00022463142 -0.00017117503 -0.0011719387 0.00066921946 -408.01291 0 696900 -408.01291 -408.01291 5.7733801e-06 -6.271758e-05 0.00013236437 -5.2326647e-05 -408.01291 0 697000 -408.01291 -408.01291 1.3982825e-06 2.844903e-06 -1.1321538e-06 2.4820984e-06 -408.01291 0 697100 -408.01291 -408.01291 4.3933937e-09 3.5588403e-09 7.0620206e-09 2.5593202e-09 -408.01291 0 697140 -408.01291 -408.01291 -4.9803689e-11 7.9608185e-10 7.0534717e-10 -1.6508401e-09 -408.01291 0 Loop time of 0.364158 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.012256255 -408.012913234 -408.012913234 Force two-norm initial, final = 0.68356 2.56173e-12 Force max component initial, final = 0.598514 1.41502e-12 Final line search alpha, max atom move = 1 1.41502e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28983 | 0.28983 | 0.28983 | 0.0 | 79.59 Neigh | 0.012238 | 0.012238 | 0.012238 | 0.0 | 3.36 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 4.18 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.04 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.18 Other | | 0.04608 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 697140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697140 -408.00799 -408.00799 -48.641969 519.00258 -583.86966 -81.058821 -408.00799 0 697200 -408.00837 -408.00837 -0.76251735 0.27722634 1.8807807 -4.4455591 -408.00837 0 697300 -408.00838 -408.00838 3.3418239 4.2880908 3.1295921 2.6077889 -408.00838 0 697400 -408.00838 -408.00838 -0.28919525 0.23028433 -0.5352241 -0.56264596 -408.00838 0 697500 -408.00838 -408.00838 0.11676186 0.71285383 0.14985181 -0.51242007 -408.00838 0 697600 -408.00838 -408.00838 0.00040055723 0.0030727934 -2.5786262e-05 -0.0018453354 -408.00838 0 697700 -408.00838 -408.00838 0.00051760976 0.0002020437 -0.00018648466 0.0015372702 -408.00838 0 697800 -408.00838 -408.00838 1.77004e-07 5.5870818e-07 -2.7706213e-07 2.4936594e-07 -408.00838 0 697900 -408.00838 -408.00838 5.097194e-08 -4.3689359e-08 2.3727468e-07 -4.0669499e-08 -408.00838 0 697960 -408.00838 -408.00838 -5.2999791e-09 -5.1340325e-09 -8.802322e-09 -1.9635827e-09 -408.00838 0 Loop time of 0.377644 on 1 procs for 820 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.007991316 -408.008377263 -408.008377263 Force two-norm initial, final = 0.675725 1.00222e-11 Force max component initial, final = 0.50045 7.54781e-12 Final line search alpha, max atom move = 1 7.54781e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3085 | 0.3085 | 0.3085 | 0.0 | 81.69 Neigh | 0.0034921 | 0.0034921 | 0.0034921 | 0.0 | 0.92 Comm | 0.015562 | 0.015562 | 0.015562 | 0.0 | 4.12 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.04 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.21 Other | | 0.04916 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 697960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697960 -407.97653 -407.97653 308.36892 1058.7635 -450.92286 317.26609 -407.97653 0 698000 -407.97776 -407.97776 4.1428092 -8.5388627 2.4106793 18.556611 -407.97776 0 698100 -407.97777 -407.97777 -0.44751971 -1.9383994 -2.1735968 2.7694371 -407.97777 0 698200 -407.97778 -407.97778 0.44321713 0.53696264 0.33830481 0.45438394 -407.97778 0 698300 -407.97778 -407.97778 -0.072520432 0.41904314 -0.92384222 0.28723779 -407.97778 0 698400 -407.97778 -407.97778 -0.016293731 -0.012616605 -0.017795311 -0.018469276 -407.97778 0 698500 -407.97778 -407.97778 0.0004129862 -0.00090618577 -0.0033873072 0.0055324516 -407.97778 0 698600 -407.97778 -407.97778 0.00012068238 -0.00060694403 -0.0002093567 0.0011783479 -407.97778 0 698700 -407.97778 -407.97778 -1.3406683e-05 -1.358672e-05 -1.2918802e-05 -1.3714527e-05 -407.97778 0 698712 -407.97778 -407.97778 4.6137147e-05 4.7143258e-05 4.5362973e-05 4.5905211e-05 -407.97778 0 Loop time of 0.352455 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.976528719 -407.977778104 -407.977778104 Force two-norm initial, final = 1.03166 6.86163e-08 Force max component initial, final = 0.907459 4.03861e-08 Final line search alpha, max atom move = 1 4.03861e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28015 | 0.28015 | 0.28015 | 0.0 | 79.48 Neigh | 0.012611 | 0.012611 | 0.012611 | 0.0 | 3.58 Comm | 0.015048 | 0.015048 | 0.015048 | 0.0 | 4.27 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.04 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.20 Other | | 0.0438 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698712 -407.91468 -407.91468 663.03572 1564.6864 -326.87341 751.2942 -407.91468 0 698800 -407.91828 -407.91828 -3.1643528 -3.802722 1.5574014 -7.2477377 -407.91828 0 698900 -407.9183 -407.9183 -3.2310583 0.069206799 -6.4191046 -3.343277 -407.9183 0 699000 -407.9183 -407.9183 -0.36771908 0.33669772 -0.94089476 -0.4989602 -407.9183 0 699100 -407.9183 -407.9183 0.39536357 0.69431967 0.46115639 0.030614639 -407.9183 0 699200 -407.9183 -407.9183 0.13683265 0.20237291 0.087044206 0.12108082 -407.9183 0 699300 -407.9183 -407.9183 0.067475936 0.11439381 0.010925807 0.077108195 -407.9183 0 699400 -407.9183 -407.9183 0.020846902 0.031524252 0.013313872 0.017702582 -407.9183 0 699495 -407.9183 -407.9183 -0.0080242329 -0.01197976 -0.0034395588 -0.0086533802 -407.9183 0 Loop time of 0.384588 on 1 procs for 783 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.914676467 -407.91830107 -407.91830107 Force two-norm initial, final = 1.53374 1.32136e-05 Force max component initial, final = 1.3413 1.02644e-05 Final line search alpha, max atom move = 1 1.02644e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30435 | 0.30435 | 0.30435 | 0.0 | 79.14 Neigh | 0.017331 | 0.017331 | 0.017331 | 0.0 | 4.51 Comm | 0.015835 | 0.015835 | 0.015835 | 0.0 | 4.12 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.18 Other | | 0.04627 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699495 -407.82654 -407.82654 806.17858 1657.4263 -240.87151 1001.9809 -407.82654 0 699500 -407.82967 -407.82967 339.14723 380.89891 -1136.6026 1773.1453 -407.82967 0 699600 -407.83224 -407.83224 -10.271568 -24.694447 17.088579 -23.208835 -407.83224 0 699700 -407.83226 -407.83226 -4.778057 2.0599937 -8.6890366 -7.7051282 -407.83226 0 699800 -407.83226 -407.83226 -0.010733759 0.62458946 -0.56445693 -0.092333802 -407.83226 0 699900 -407.83226 -407.83226 0.23949065 0.33551606 0.69591287 -0.312957 -407.83226 0 700000 -407.83226 -407.83226 0.20359253 0.58468188 -0.08719384 0.11328954 -407.83226 0 700100 -407.83226 -407.83226 0.17153554 0.067270634 0.21034187 0.23699412 -407.83226 0 700200 -407.83226 -407.83226 -0.18340565 -0.15210779 -0.18563931 -0.21246985 -407.83226 0 700300 -407.83226 -407.83226 -0.0045154412 -0.0030481211 -0.0045407363 -0.0059574663 -407.83226 0 700400 -407.83226 -407.83226 7.468134e-05 7.5768661e-05 6.4081999e-05 8.4193361e-05 -407.83226 0 700500 -407.83226 -407.83226 -1.9707479e-06 -5.4541991e-06 -1.3588701e-07 -3.2215771e-07 -407.83226 0 700600 -407.83226 -407.83226 -2.0056194e-08 5.6225637e-08 -5.2742605e-08 -6.3651613e-08 -407.83226 0 700694 -407.83226 -407.83226 -1.1305852e-09 -1.273286e-09 -2.6647132e-09 5.4624365e-10 -407.83226 0 Loop time of 0.550551 on 1 procs for 1199 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.826540786 -407.832256085 -407.832256085 Force two-norm initial, final = 1.70225 3.02288e-12 Force max component initial, final = 1.42134 2.28746e-12 Final line search alpha, max atom move = 1 2.28746e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43968 | 0.43968 | 0.43968 | 0.0 | 79.86 Neigh | 0.020232 | 0.020232 | 0.020232 | 0.0 | 3.67 Comm | 0.022528 | 0.022528 | 0.022528 | 0.0 | 4.09 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.04 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.17 Other | | 0.06695 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700694 -407.72449 -407.72449 631.70767 1121.6052 -192.5832 966.10096 -407.72449 0 700700 -407.72869 -407.72869 -593.68337 -106.64538 -638.49279 -1035.9119 -407.72869 0 700800 -407.72975 -407.72975 -8.1295154 -12.339326 -2.9552352 -9.0939847 -407.72975 0 700900 -407.72977 -407.72977 -0.36223818 0.41826529 -1.2461917 -0.25878813 -407.72977 0 701000 -407.72977 -407.72977 0.10738736 -0.29444611 0.50174581 0.11486237 -407.72977 0 701100 -407.72977 -407.72977 0.21317033 0.024480921 1.0698489 -0.45481881 -407.72977 0 701200 -407.72977 -407.72977 -0.0019887281 -0.00057828845 0.016566161 -0.021954057 -407.72977 0 701300 -407.72977 -407.72977 -0.0024343904 -0.0047828972 -0.0028386804 0.0003184063 -407.72977 0 701400 -407.72977 -407.72977 0.001736406 0.0015862002 0.001470342 0.0021526759 -407.72977 0 701496 -407.72977 -407.72977 -8.7253778e-07 3.8750967e-07 -2.1654645e-06 -8.3965852e-07 -407.72977 0 Loop time of 0.394578 on 1 procs for 802 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.724487637 -407.729770669 -407.729770669 Force two-norm initial, final = 1.31558 2.02909e-09 Force max component initial, final = 0.96232 1.8594e-09 Final line search alpha, max atom move = 1 1.8594e-09 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31317 | 0.31317 | 0.31317 | 0.0 | 79.37 Neigh | 0.018546 | 0.018546 | 0.018546 | 0.0 | 4.70 Comm | 0.015706 | 0.015706 | 0.015706 | 0.0 | 3.98 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.17 Other | | 0.04633 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701496 -407.61206 -407.61206 5.4283746 -299.15771 -208.37265 523.81548 -407.61206 0 701500 -407.61363 -407.61363 -20.293836 626.64834 -902.15682 214.62697 -407.61363 0 701600 -407.61445 -407.61445 3.3485097 15.929777 5.5714921 -11.45574 -407.61445 0 701700 -407.61448 -407.61448 22.592825 57.004844 5.4903995 5.28323 -407.61448 0 701800 -407.61448 -407.61448 0.30180164 -0.04261301 0.713211 0.23480694 -407.61448 0 701900 -407.61448 -407.61448 -0.056705717 -0.061458948 -0.039558486 -0.069099718 -407.61448 0 702000 -407.61448 -407.61448 -0.22531302 -0.13432248 -0.27355829 -0.2680583 -407.61448 0 702100 -407.61448 -407.61448 -0.0033231089 0.011821451 -0.0066824179 -0.01510836 -407.61448 0 702200 -407.61448 -407.61448 -0.00048313813 -0.0013809364 0.0084595232 -0.0085280012 -407.61448 0 702300 -407.61448 -407.61448 6.7872456e-06 8.4506173e-06 9.6024828e-06 2.3086367e-06 -407.61448 0 702326 -407.61448 -407.61448 7.0718954e-08 6.6859997e-08 7.2407315e-08 7.2889549e-08 -407.61448 0 Loop time of 0.441414 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.612056501 -407.614482108 -407.614482108 Force two-norm initial, final = 0.585146 1.69214e-10 Force max component initial, final = 0.44962 6.25513e-11 Final line search alpha, max atom move = 1 6.25513e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34106 | 0.34106 | 0.34106 | 0.0 | 77.26 Neigh | 0.027179 | 0.027179 | 0.027179 | 0.0 | 6.16 Comm | 0.018628 | 0.018628 | 0.018628 | 0.0 | 4.22 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.05 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.18 Other | | 0.05355 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702326 -407.48395 -407.48395 -640.22295 -1698.5864 -284.03935 61.956936 -407.48395 0 702400 -407.48476 -407.48476 0.077632806 8.8915161 4.3130872 -12.971705 -407.48476 0 702500 -407.48477 -407.48477 -0.56523601 -1.1603398 0.33832658 -0.87369485 -407.48477 0 702600 -407.48477 -407.48477 0.020491835 -0.038092745 0.12528789 -0.025719638 -407.48477 0 702700 -407.48477 -407.48477 -0.0046356271 0.020660716 -0.021348227 -0.01321937 -407.48477 0 702800 -407.48477 -407.48477 -0.00030298072 -0.0014127945 -0.00045055097 0.00095440329 -407.48477 0 702900 -407.48477 -407.48477 -1.6773338e-05 -1.4282679e-05 -1.6838568e-05 -1.9198768e-05 -407.48477 0 703000 -407.48477 -407.48477 1.5672583e-09 5.0071864e-08 2.2368282e-08 -6.7738372e-08 -407.48477 0 703100 -407.48477 -407.48477 -4.9238297e-08 -4.878582e-09 -9.1023828e-08 -5.1812481e-08 -407.48477 0 703200 -407.48477 -407.48477 3.1046898e-09 2.3430173e-09 7.9809197e-09 -1.0098675e-09 -407.48477 0 703300 -407.48477 -407.48477 8.4480673e-09 8.4492191e-09 1.3597245e-08 3.2977381e-09 -407.48477 0 703351 -407.48477 -407.48477 -5.8627798e-10 2.4131198e-09 -1.1940404e-09 -2.9779133e-09 -407.48477 0 Loop time of 0.477428 on 1 procs for 1025 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.483952939 -407.484769137 -407.484769137 Force two-norm initial, final = 1.48024 4.41071e-12 Force max component initial, final = 1.458 2.55431e-12 Final line search alpha, max atom move = 1 2.55431e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38756 | 0.38756 | 0.38756 | 0.0 | 81.18 Neigh | 0.006757 | 0.006757 | 0.006757 | 0.0 | 1.42 Comm | 0.019514 | 0.019514 | 0.019514 | 0.0 | 4.09 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.04 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.20 Other | | 0.06247 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 703351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703351 -407.34731 -407.34731 -757.38935 -2000.1912 -319.2337 47.256819 -407.34731 0 703400 -407.34833 -407.34833 -2.0083718 -2.3209113 -2.3684779 -1.3357263 -407.34833 0 703500 -407.34834 -407.34834 -0.65769136 -1.6956601 0.51316539 -0.79057934 -407.34834 0 703600 -407.34834 -407.34834 -0.36568666 -0.85897065 -0.036487695 -0.20160162 -407.34834 0 703655 -407.34834 -407.34834 0.076411975 0.058846883 0.097347147 0.073041894 -407.34834 0 Loop time of 0.146268 on 1 procs for 304 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.347314502 -407.348336266 -407.348336266 Force two-norm initial, final = 1.739 0.000165485 Force max component initial, final = 1.71612 8.34558e-05 Final line search alpha, max atom move = 1 8.34558e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11401 | 0.11401 | 0.11401 | 0.0 | 77.95 Neigh | 0.0076039 | 0.0076039 | 0.0076039 | 0.0 | 5.20 Comm | 0.0061851 | 0.0061851 | 0.0061851 | 0.0 | 4.23 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.04 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.21 Other | | 0.0181 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 703655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703655 -407.33579 -407.33579 -6.9526979 -61.56379 -48.178377 88.884073 -407.33579 0 703700 -407.33582 -407.33582 -1.3156392 -5.2442559 -0.82017527 2.1175136 -407.33582 0 703800 -407.33582 -407.33582 -0.13064037 -0.71826258 -0.2561558 0.58249727 -407.33582 0 703900 -407.33582 -407.33582 -0.0049262256 -0.036330187 0.031987797 -0.010436287 -407.33582 0 704000 -407.33582 -407.33582 -0.004368972 0.0029127424 -0.010920873 -0.005098785 -407.33582 0 704100 -407.33582 -407.33582 6.2097613e-05 5.6058906e-05 5.1247738e-05 7.8986194e-05 -407.33582 0 704132 -407.33582 -407.33582 -3.1145368e-10 7.6168411e-07 -7.0241527e-07 -6.02032e-08 -407.33582 0 Loop time of 0.234477 on 1 procs for 477 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.335793255 -407.335824372 -407.335824372 Force two-norm initial, final = 0.103736 9.23736e-10 Force max component initial, final = 0.0762206 6.53185e-10 Final line search alpha, max atom move = 1 6.53185e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18793 | 0.18793 | 0.18793 | 0.0 | 80.15 Neigh | 0.0057199 | 0.0057199 | 0.0057199 | 0.0 | 2.44 Comm | 0.0096276 | 0.0096276 | 0.0096276 | 0.0 | 4.11 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.04 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.21 Other | | 0.03063 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 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 : 704132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704132 -407.20056 -407.20056 -511.78928 -1590.8028 -277.32475 332.7597 -407.20056 0 704200 -407.20189 -407.20189 2.4234779 3.2327521 1.7642229 2.2734586 -407.20189 0 704300 -407.2019 -407.2019 8.1110917 3.1214374 15.293556 5.9182816 -407.2019 0 704400 -407.2019 -407.2019 -1.0995692 -1.3621429 -0.91262783 -1.0239369 -407.2019 0 704500 -407.2019 -407.2019 0.13478896 0.18015029 0.18198358 0.04223301 -407.2019 0 704600 -407.2019 -407.2019 -0.016220867 -0.043780684 -0.047570656 0.042688738 -407.2019 0 704700 -407.2019 -407.2019 2.3322441e-05 -7.3540437e-06 0.00022593642 -0.00014861505 -407.2019 0 704800 -407.2019 -407.2019 2.5683973e-06 1.5443721e-05 9.5625814e-06 -1.7301111e-05 -407.2019 0 704900 -407.2019 -407.2019 8.3488285e-09 3.9913083e-09 -7.0841473e-11 2.1126019e-08 -407.2019 0 704966 -407.2019 -407.2019 8.8779426e-10 4.8731033e-10 -5.4393818e-12 2.1815118e-09 -407.2019 0 Loop time of 0.427953 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.2005583 -407.201904963 -407.201904963 Force two-norm initial, final = 1.41871 2.93013e-12 Force max component initial, final = 1.36416 1.86947e-12 Final line search alpha, max atom move = 1 1.86947e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34118 | 0.34118 | 0.34118 | 0.0 | 79.72 Neigh | 0.012458 | 0.012458 | 0.012458 | 0.0 | 2.91 Comm | 0.01763 | 0.01763 | 0.01763 | 0.0 | 4.12 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.04 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.19 Other | | 0.05573 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704966 -407.07809 -407.07809 -209.47417 -1064.4153 -192.75805 628.75081 -407.07809 0 705000 -407.08015 -407.08015 9.8297414 10.375823 8.2685181 10.844883 -407.08015 0 705100 -407.08027 -407.08027 -4.7562662 -6.9847992 -2.0451538 -5.2388456 -407.08027 0 705200 -407.08028 -407.08028 -1.3070618 -2.4672717 -16.523435 15.069522 -407.08028 0 705300 -407.08028 -407.08028 -0.77473602 0.19207748 -2.1612186 -0.35506689 -407.08028 0 705400 -407.08028 -407.08028 0.0021148542 -0.071021601 0.068154198 0.0092119661 -407.08028 0 705500 -407.08028 -407.08028 -1.7993167e-05 -4.5126293e-05 -0.0016546268 0.0016457736 -407.08028 0 705596 -407.08028 -407.08028 9.5165666e-08 2.3845436e-06 1.9899333e-06 -4.0889799e-06 -407.08028 0 Loop time of 0.333234 on 1 procs for 630 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.078087135 -407.080280565 -407.080280565 Force two-norm initial, final = 1.08786 7.43458e-09 Force max component initial, final = 0.912475 3.50375e-09 Final line search alpha, max atom move = 1 3.50375e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25948 | 0.25948 | 0.25948 | 0.0 | 77.87 Neigh | 0.01839 | 0.01839 | 0.01839 | 0.0 | 5.52 Comm | 0.013767 | 0.013767 | 0.013767 | 0.0 | 4.13 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.17 Other | | 0.04091 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705596 -406.97439 -406.97439 0.032180564 -673.7816 -115.85303 789.73118 -406.97439 0 705600 -406.9763 -406.9763 -682.58378 -252.92114 -696.80286 -1098.0273 -406.9763 0 705700 -406.97723 -406.97723 -7.2632295 -5.1406492 -8.3530692 -8.2959703 -406.97723 0 705800 -406.97725 -406.97725 -0.57329154 -1.1713174 -0.14986114 -0.39869607 -406.97725 0 705900 -406.97725 -406.97725 0.20696209 -0.11761449 0.41525971 0.32324105 -406.97725 0 706000 -406.97725 -406.97725 -0.14600345 -0.12615505 -0.19796721 -0.11388808 -406.97725 0 706100 -406.97725 -406.97725 -0.00024989429 -0.011369781 0.0070844091 0.0035356888 -406.97725 0 706118 -406.97725 -406.97725 0.0011321579 0.025897553 0.017957431 -0.04045851 -406.97725 0 Loop time of 0.283642 on 1 procs for 522 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.974387647 -406.97724822 -406.97724822 Force two-norm initial, final = 0.920877 4.41901e-05 Force max component initial, final = 0.676951 3.46711e-05 Final line search alpha, max atom move = 1 3.46711e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21652 | 0.21652 | 0.21652 | 0.0 | 76.34 Neigh | 0.020098 | 0.020098 | 0.020098 | 0.0 | 7.09 Comm | 0.011946 | 0.011946 | 0.011946 | 0.0 | 4.21 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.04 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.18 Other | | 0.03446 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706118 -406.89261 -406.89261 121.22746 -413.95168 -54.726339 832.36039 -406.89261 0 706200 -406.89549 -406.89549 -11.332052 -15.992705 -6.3474233 -11.656027 -406.89549 0 706300 -406.89555 -406.89555 -2.4698972 -1.2925716 -1.9943312 -4.1227888 -406.89555 0 706400 -406.89555 -406.89555 0.35841279 0.38660798 0.28776244 0.40086796 -406.89555 0 706429 -406.89555 -406.89555 -0.0065908708 0.081490142 -0.03490817 -0.066354585 -406.89555 0 Loop time of 0.200197 on 1 procs for 311 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.892608827 -406.895553364 -406.895553364 Force two-norm initial, final = 0.828298 9.66764e-05 Force max component initial, final = 0.71356 6.98874e-05 Final line search alpha, max atom move = 1 6.98874e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1408 | 0.1408 | 0.1408 | 0.0 | 70.33 Neigh | 0.026304 | 0.026304 | 0.026304 | 0.0 | 13.14 Comm | 0.0092049 | 0.0092049 | 0.0092049 | 0.0 | 4.60 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.17 Other | | 0.02347 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706429 -406.83202 -406.83202 175.761 -219.22262 -15.774832 762.28046 -406.83202 0 706500 -406.83437 -406.83437 -123.81212 -106.11771 -158.43172 -106.88694 -406.83437 0 706600 -406.83444 -406.83444 -3.5608906 -5.619378 -2.6960237 -2.3672701 -406.83444 0 706700 -406.83444 -406.83444 0.4511661 0.39150302 0.28795386 0.67404142 -406.83444 0 706800 -406.83444 -406.83444 -1.088838 -1.5318684 -1.838787 0.10414135 -406.83444 0 706900 -406.83444 -406.83444 -0.0022066277 -0.041389684 0.0091558718 0.025613929 -406.83444 0 707000 -406.83444 -406.83444 -0.012109884 -0.0098970475 -0.014152524 -0.012280081 -406.83444 0 707100 -406.83444 -406.83444 -0.0038204474 -0.0044977498 -0.0032317281 -0.0037318644 -406.83444 0 707200 -406.83444 -406.83444 -5.6072273e-07 5.1159884e-06 5.7142891e-06 -1.2512446e-05 -406.83444 0 707273 -406.83444 -406.83444 -1.8492163e-08 -1.0620132e-08 -9.4937234e-09 -3.5362634e-08 -406.83444 0 Loop time of 0.461615 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.832024515 -406.834437414 -406.834437414 Force two-norm initial, final = 0.709519 4.81157e-11 Force max component initial, final = 0.653599 3.03182e-11 Final line search alpha, max atom move = 1 3.03182e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36854 | 0.36854 | 0.36854 | 0.0 | 79.84 Neigh | 0.0131 | 0.0131 | 0.0131 | 0.0 | 2.84 Comm | 0.018964 | 0.018964 | 0.018964 | 0.0 | 4.11 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.04 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.19 Other | | 0.05995 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707273 -406.79002 -406.79002 171.93527 -100.53703 3.918318 612.42451 -406.79002 0 707300 -406.79143 -406.79143 -35.884996 -18.15347 -51.685614 -37.815905 -406.79143 0 707400 -406.79156 -406.79156 6.5512363 3.9624106 18.614444 -2.9231459 -406.79156 0 707500 -406.79156 -406.79156 0.84177527 0.45525495 2.2321995 -0.1621286 -406.79156 0 707600 -406.79156 -406.79156 0.56900964 0.059475318 2.1646731 -0.51711952 -406.79156 0 707700 -406.79156 -406.79156 0.080819804 0.064955428 0.064662237 0.11284175 -406.79156 0 707761 -406.79156 -406.79156 0.021014133 0.0057899216 -0.0021525028 0.059404979 -406.79156 0 Loop time of 0.265647 on 1 procs for 488 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.790017749 -406.791564907 -406.791564907 Force two-norm initial, final = 0.556474 5.35487e-05 Force max component initial, final = 0.525214 5.09436e-05 Final line search alpha, max atom move = 1 5.09436e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20473 | 0.20473 | 0.20473 | 0.0 | 77.07 Neigh | 0.016538 | 0.016538 | 0.016538 | 0.0 | 6.23 Comm | 0.011184 | 0.011184 | 0.011184 | 0.0 | 4.21 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.06 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.17 Other | | 0.03259 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707761 -406.76379 -406.76379 130.42713 -38.977845 10.523903 419.73532 -406.76379 0 707800 -406.76451 -406.76451 -6.819974 -1.897678 -1.9359459 -16.626298 -406.76451 0 707900 -406.76454 -406.76454 0.23497491 0.33457674 0.42025004 -0.049902044 -406.76454 0 708000 -406.76454 -406.76454 0.073307522 -0.32043461 -0.025339652 0.56569683 -406.76454 0 708100 -406.76454 -406.76454 0.033929293 0.07265348 0.0096130958 0.019521304 -406.76454 0 708200 -406.76454 -406.76454 4.4505949e-06 1.8323351e-05 -3.3253677e-06 -1.6461988e-06 -406.76454 0 708300 -406.76454 -406.76454 3.2805704e-08 -1.5404053e-07 6.6971769e-08 1.8548587e-07 -406.76454 0 708392 -406.76454 -406.76454 -1.3908955e-09 6.6822162e-09 -5.7077991e-09 -5.1471037e-09 -406.76454 0 Loop time of 0.289216 on 1 procs for 631 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.763790768 -406.764544654 -406.764544654 Force two-norm initial, final = 0.379053 9.25088e-12 Force max component initial, final = 0.360028 5.73256e-12 Final line search alpha, max atom move = 1 5.73256e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23121 | 0.23121 | 0.23121 | 0.0 | 79.95 Neigh | 0.010556 | 0.010556 | 0.010556 | 0.0 | 3.65 Comm | 0.011847 | 0.011847 | 0.011847 | 0.0 | 4.10 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.04 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.17 Other | | 0.035 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708392 -406.75184 -406.75184 66.097576 -11.148201 7.2712615 202.16967 -406.75184 0 708400 -406.75201 -406.75201 -14.511416 -9.3222412 -6.8525478 -27.359459 -406.75201 0 708500 -406.75206 -406.75206 1.3151109 1.4400183 0.48251079 2.0228035 -406.75206 0 708600 -406.75206 -406.75206 0.61715706 0.61809333 0.60089709 0.63248077 -406.75206 0 708678 -406.75206 -406.75206 -0.0018132165 -0.0032789965 -0.0031621571 0.001001504 -406.75206 0 Loop time of 0.14935 on 1 procs for 286 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.751836587 -406.752064381 -406.752064381 Force two-norm initial, final = 0.184571 5.86733e-06 Force max component initial, final = 0.173434 2.81313e-06 Final line search alpha, max atom move = 1 2.81313e-06 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11633 | 0.11633 | 0.11633 | 0.0 | 77.89 Neigh | 0.0080571 | 0.0080571 | 0.0080571 | 0.0 | 5.39 Comm | 0.0062439 | 0.0062439 | 0.0062439 | 0.0 | 4.18 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.04 Modify | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.18 Other | | 0.0184 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708678 -406.75365 -406.75365 -8.6292287 1.2305623 -0.97673552 -26.141513 -406.75365 0 708700 -406.7537 -406.7537 5.222018 -2.9498417 18.808914 -0.1930183 -406.7537 0 708800 -406.75371 -406.75371 -10.316379 -15.875371 -10.610188 -4.4635775 -406.75371 0 708900 -406.75371 -406.75371 -0.13251773 -0.13529026 -0.0078489054 -0.25441403 -406.75371 0 709000 -406.75371 -406.75371 -0.023977476 -0.063064353 0.010715826 -0.019583902 -406.75371 0 709100 -406.75371 -406.75371 -0.0016609445 0.01711976 0.0016949739 -0.023797568 -406.75371 0 709102 -406.75371 -406.75371 -0.0018491737 -0.0016067044 -0.0025560765 -0.0013847403 -406.75371 0 Loop time of 0.199553 on 1 procs for 424 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.753645541 -406.753712468 -406.753712468 Force two-norm initial, final = 0.040231 3.74476e-06 Force max component initial, final = 0.0224272 2.19288e-06 Final line search alpha, max atom move = 1 2.19288e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16066 | 0.16066 | 0.16066 | 0.0 | 80.51 Neigh | 0.0063286 | 0.0063286 | 0.0063286 | 0.0 | 3.17 Comm | 0.0079465 | 0.0079465 | 0.0079465 | 0.0 | 3.98 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.06 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.18 Other | | 0.02415 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 709102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709102 -406.76921 -406.76921 -81.521823 14.217509 -8.6500935 -250.13288 -406.76921 0 709200 -406.76952 -406.76952 -8.9957373 -17.926546 0.32650406 -9.3871704 -406.76952 0 709300 -406.76953 -406.76953 3.3032076 1.3903348 3.9068443 4.6124436 -406.76953 0 709400 -406.76953 -406.76953 1.7931812 1.3877373 1.1158596 2.8759466 -406.76953 0 709500 -406.76953 -406.76953 0.049373162 1.1196978 -0.85074505 -0.12083329 -406.76953 0 709600 -406.76953 -406.76953 -0.006690695 -0.0055722639 -0.010593183 -0.0039066383 -406.76953 0 709700 -406.76953 -406.76953 -0.00052392903 -0.0011461088 0.0008541527 -0.0012798309 -406.76953 0 709726 -406.76953 -406.76953 -0.0014847143 -0.0014692034 -0.00086203467 -0.0021229047 -406.76953 0 Loop time of 0.340369 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.769209288 -406.769527154 -406.769527154 Force two-norm initial, final = 0.22686 4.00184e-06 Force max component initial, final = 0.214591 1.82127e-06 Final line search alpha, max atom move = 1 1.82127e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26772 | 0.26772 | 0.26772 | 0.0 | 78.66 Neigh | 0.01507 | 0.01507 | 0.01507 | 0.0 | 4.43 Comm | 0.013969 | 0.013969 | 0.013969 | 0.0 | 4.10 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.04 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.18 Other | | 0.04286 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709726 -406.79922 -406.79922 -135.94863 50.572125 -8.3542342 -450.06378 -406.79922 0 709800 -406.80009 -406.80009 1.0915428 -7.8853931 11.295753 -0.13573128 -406.80009 0 709900 -406.8001 -406.8001 -0.063530733 0.89138118 0.06327223 -1.1452456 -406.8001 0 710000 -406.8001 -406.8001 -0.027108382 -0.038664889 0.007872199 -0.050532455 -406.8001 0 710100 -406.8001 -406.8001 0.21008266 0.18074768 0.23975325 0.20974705 -406.8001 0 710200 -406.8001 -406.8001 -0.0087577619 -0.012423627 -0.0068848894 -0.006964769 -406.8001 0 710300 -406.8001 -406.8001 1.3924961e-05 -1.3426015e-06 3.642786e-05 6.6896253e-06 -406.8001 0 710326 -406.8001 -406.8001 -1.1309241e-05 -6.7139587e-06 -8.3796104e-06 -1.8834153e-05 -406.8001 0 Loop time of 0.30666 on 1 procs for 600 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.799217023 -406.800104994 -406.800104994 Force two-norm initial, final = 0.406574 2.31517e-08 Force max component initial, final = 0.386082 1.6157e-08 Final line search alpha, max atom move = 1 1.6157e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23817 | 0.23817 | 0.23817 | 0.0 | 77.67 Neigh | 0.01824 | 0.01824 | 0.01824 | 0.0 | 5.95 Comm | 0.012818 | 0.012818 | 0.012818 | 0.0 | 4.18 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.04 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.17 Other | | 0.03678 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710326 -406.84533 -406.84533 -160.5241 129.13235 3.4759222 -614.18056 -406.84533 0 710400 -406.84695 -406.84695 11.84781 32.594587 -5.7726679 8.7215113 -406.84695 0 710500 -406.84699 -406.84699 0.24616859 0.56713822 -0.26307088 0.43443844 -406.84699 0 710600 -406.84699 -406.84699 0.038115096 -0.25945289 0.28223189 0.09156628 -406.84699 0 710700 -406.84699 -406.84699 0.17058217 0.10185567 0.085823657 0.32406717 -406.84699 0 710800 -406.84699 -406.84699 -0.006305465 -0.015987204 -0.0091954765 0.0062662853 -406.84699 0 710886 -406.84699 -406.84699 1.3332826e-05 5.4955351e-06 9.6053578e-06 2.4897585e-05 -406.84699 0 Loop time of 0.307998 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.845330447 -406.846994559 -406.846994559 Force two-norm initial, final = 0.561992 2.66677e-08 Force max component initial, final = 0.526793 2.13561e-08 Final line search alpha, max atom move = 1 2.13561e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23867 | 0.23867 | 0.23867 | 0.0 | 77.49 Neigh | 0.0181 | 0.0181 | 0.0181 | 0.0 | 5.88 Comm | 0.012791 | 0.012791 | 0.012791 | 0.0 | 4.15 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.18 Other | | 0.03778 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710886 -406.91034 -406.91034 -146.30871 267.12052 27.132042 -733.17869 -406.91034 0 710900 -406.91244 -406.91244 -22.882925 -17.041969 -15.456479 -36.150327 -406.91244 0 711000 -406.91276 -406.91276 -25.422337 -49.06229 -4.4613118 -22.74341 -406.91276 0 711100 -406.91277 -406.91277 -2.0442739 -1.4671102 -1.8572353 -2.8084761 -406.91277 0 711200 -406.91277 -406.91277 0.027375937 -0.64531101 -0.27626159 1.0037004 -406.91277 0 711300 -406.91277 -406.91277 0.01074739 0.0093211045 0.0099727755 0.012948289 -406.91277 0 711341 -406.91277 -406.91277 4.2016678e-05 3.1161404e-05 4.4717966e-05 5.0170663e-05 -406.91277 0 Loop time of 0.256972 on 1 procs for 455 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.910339867 -406.912773747 -406.912773747 Force two-norm initial, final = 0.696683 1.69937e-07 Force max component initial, final = 0.628743 4.30286e-08 Final line search alpha, max atom move = 1 4.30286e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1948 | 0.1948 | 0.1948 | 0.0 | 75.80 Neigh | 0.020648 | 0.020648 | 0.020648 | 0.0 | 8.04 Comm | 0.01077 | 0.01077 | 0.01077 | 0.0 | 4.19 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.16 Other | | 0.03025 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711341 -406.99668 -406.99668 -77.343151 476.87681 68.573413 -777.47968 -406.99668 0 711400 -406.99941 -406.99941 32.417162 29.200185 26.2289 41.8224 -406.99941 0 711500 -406.99952 -406.99952 -0.063272133 0.10915721 0.041980395 -0.340954 -406.99952 0 711600 -406.99952 -406.99952 0.25904404 0.28617616 0.078932785 0.41202317 -406.99952 0 711700 -406.99952 -406.99952 0.029408306 -0.0051300049 0.02885927 0.064495652 -406.99952 0 711800 -406.99952 -406.99952 0.028349569 0.020831764 0.031361555 0.032855387 -406.99952 0 711900 -406.99952 -406.99952 8.8123566e-05 -0.00029671444 9.8050691e-05 0.00046303445 -406.99952 0 712000 -406.99952 -406.99952 4.0876748e-07 -3.0903573e-06 2.8467172e-06 1.4699425e-06 -406.99952 0 712041 -406.99952 -406.99952 -5.8249618e-07 -5.3539888e-07 1.0720548e-07 -1.3192951e-06 -406.99952 0 Loop time of 0.363331 on 1 procs for 700 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.996677829 -406.999516975 -406.999516975 Force two-norm initial, final = 0.810527 1.23849e-09 Force max component initial, final = 0.666601 1.13136e-09 Final line search alpha, max atom move = 1 1.13136e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28552 | 0.28552 | 0.28552 | 0.0 | 78.58 Neigh | 0.018169 | 0.018169 | 0.018169 | 0.0 | 5.00 Comm | 0.01478 | 0.01478 | 0.01478 | 0.0 | 4.07 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.04 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.17 Other | | 0.04409 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712041 -407.10474 -407.10474 44.515527 745.20466 129.5314 -741.18948 -407.10474 0 712100 -407.10737 -407.10737 -0.90960491 24.033568 -14.782419 -11.979964 -407.10737 0 712200 -407.10745 -407.10745 1.0304721 0.35880876 -0.1893113 2.9219188 -407.10745 0 712300 -407.10745 -407.10745 0.030163593 -0.88254791 0.1810865 0.79195218 -407.10745 0 712400 -407.10745 -407.10745 0.002771132 -0.032230843 0.022219306 0.018324933 -407.10745 0 712500 -407.10745 -407.10745 -0.010584117 0.038254122 -0.0049751985 -0.065031274 -407.10745 0 712530 -407.10745 -407.10745 -0.0064930134 -0.0076019527 -0.010231052 -0.0016460357 -407.10745 0 Loop time of 0.249867 on 1 procs for 489 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.104739631 -407.10744792 -407.10744792 Force two-norm initial, final = 0.928916 1.12063e-05 Force max component initial, final = 0.638823 8.77066e-06 Final line search alpha, max atom move = 1 8.77066e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18598 | 0.18598 | 0.18598 | 0.0 | 74.43 Neigh | 0.023956 | 0.023956 | 0.023956 | 0.0 | 9.59 Comm | 0.010957 | 0.010957 | 0.010957 | 0.0 | 4.39 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.05 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.15 Other | | 0.02848 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 87 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712530 -407.23103 -407.23103 258.38714 1162.3653 206.83553 -594.0394 -407.23103 0 712600 -407.23304 -407.23304 15.399978 40.720896 -16.465561 21.944599 -407.23304 0 712700 -407.23309 -407.23309 -2.2972193 -8.7752419 -5.1524727 7.0360567 -407.23309 0 712800 -407.23309 -407.23309 -0.26536766 -0.60018088 -0.45900191 0.2630798 -407.23309 0 712900 -407.23309 -407.23309 0.68660814 0.33482091 0.74584677 0.97915675 -407.23309 0 712979 -407.23309 -407.23309 0.013968564 0.02091532 0.0028272493 0.018163122 -407.23309 0 Loop time of 0.223594 on 1 procs for 449 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.231028019 -407.23309063 -407.23309063 Force two-norm initial, final = 1.14441 2.61078e-05 Force max component initial, final = 0.996359 1.79186e-05 Final line search alpha, max atom move = 1 1.79186e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17383 | 0.17383 | 0.17383 | 0.0 | 77.74 Neigh | 0.012769 | 0.012769 | 0.012769 | 0.0 | 5.71 Comm | 0.0093207 | 0.0093207 | 0.0093207 | 0.0 | 4.17 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.18 Other | | 0.02719 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 44 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 : 712979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712979 -407.36826 -407.36826 558.84937 1717.9447 293.03438 -334.43094 -407.36826 0 713000 -407.3695 -407.3695 -116.84486 -41.415917 -155.67476 -153.44392 -407.3695 0 713100 -407.3696 -407.3696 -2.8815826 -2.7839942 -3.1303427 -2.7304108 -407.3696 0 713200 -407.3696 -407.3696 -0.13619323 -0.58145834 1.2266472 -1.0537685 -407.3696 0 713300 -407.3696 -407.3696 0.0845162 -0.16749492 0.18870422 0.2323393 -407.3696 0 713400 -407.3696 -407.3696 -0.00029492878 -0.075110415 -0.037710519 0.11193615 -407.3696 0 713500 -407.3696 -407.3696 0.081842559 0.30681222 -0.063726018 0.0024414746 -407.3696 0 713600 -407.3696 -407.3696 -0.0055773954 -0.0035259233 -0.0087328165 -0.0044734463 -407.3696 0 713700 -407.3696 -407.3696 -0.0029426279 -0.00053658375 -0.005616782 -0.002674518 -407.3696 0 713800 -407.3696 -407.3696 -9.2133905e-08 -1.0436516e-06 -1.3724223e-06 2.1396722e-06 -407.3696 0 713900 -407.3696 -407.3696 3.5596284e-09 8.3047554e-09 -7.4935559e-09 9.8676858e-09 -407.3696 0 713903 -407.3696 -407.3696 -1.5096778e-08 -2.1539049e-09 -2.7582163e-08 -1.5554266e-08 -407.3696 0 Loop time of 0.438965 on 1 procs for 924 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.368256052 -407.369604535 -407.369604535 Force two-norm initial, final = 1.52453 3.05553e-11 Force max component initial, final = 1.47274 2.36586e-11 Final line search alpha, max atom move = 1 2.36586e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34517 | 0.34517 | 0.34517 | 0.0 | 78.63 Neigh | 0.019942 | 0.019942 | 0.019942 | 0.0 | 4.54 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 4.27 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.05 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.19 Other | | 0.05404 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713903 -407.50837 -407.50837 803.41608 2147.674 347.76175 -85.187573 -407.50837 0 714000 -407.50953 -407.50953 -1.6279793 7.3611646 -4.7025447 -7.5425578 -407.50953 0 714100 -407.50953 -407.50953 -1.3607823 -3.6493162 2.7703417 -3.2033722 -407.50953 0 714200 -407.50953 -407.50953 0.17276134 0.24410986 0.40836613 -0.13419196 -407.50953 0 714300 -407.50953 -407.50953 -0.42451933 -1.0331212 -0.27070399 0.030267184 -407.50953 0 714400 -407.50953 -407.50953 -0.14847644 -0.028869788 -0.12051182 -0.29604771 -407.50953 0 714500 -407.50953 -407.50953 0.00081026973 0.00033077634 0.0056677428 -0.0035677099 -407.50953 0 714557 -407.50953 -407.50953 -0.00071594784 -0.0015618189 -0.00027530844 -0.00031071622 -407.50953 0 Loop time of 0.317749 on 1 procs for 654 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.508374507 -407.509531327 -407.509531327 Force two-norm initial, final = 1.86763 1.96363e-06 Force max component initial, final = 1.84178 1.33853e-06 Final line search alpha, max atom move = 1 1.33853e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25197 | 0.25197 | 0.25197 | 0.0 | 79.30 Neigh | 0.012667 | 0.012667 | 0.012667 | 0.0 | 3.99 Comm | 0.012857 | 0.012857 | 0.012857 | 0.0 | 4.05 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.17 Other | | 0.0396 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714557 -407.64299 -407.64299 551.02302 1578.2178 298.36269 -223.5114 -407.64299 0 714600 -407.64414 -407.64414 -1.6071121 -0.94778289 -37.088845 33.215292 -407.64414 0 714700 -407.64418 -407.64418 0.65533427 1.0062326 -0.26045864 1.2202288 -407.64418 0 714800 -407.64419 -407.64419 -0.36486849 0.77276708 -0.79944243 -1.0679301 -407.64419 0 714900 -407.64419 -407.64419 0.045349221 0.3079586 0.42573129 -0.59764223 -407.64419 0 715000 -407.64419 -407.64419 -0.07602831 -0.19195074 0.0079442375 -0.044078426 -407.64419 0 715100 -407.64419 -407.64419 -0.062315984 -0.11356147 0.073009901 -0.14639638 -407.64419 0 715109 -407.64419 -407.64419 0.026381623 0.0029892658 0.007447797 0.068707807 -407.64419 0 Loop time of 0.302554 on 1 procs for 552 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.642987037 -407.644190764 -407.644190764 Force two-norm initial, final = 1.39444 6.8286e-05 Force max component initial, final = 1.35418 5.89968e-05 Final line search alpha, max atom move = 1 5.89968e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2306 | 0.2306 | 0.2306 | 0.0 | 76.22 Neigh | 0.02205 | 0.02205 | 0.02205 | 0.0 | 7.29 Comm | 0.012964 | 0.012964 | 0.012964 | 0.0 | 4.29 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.05 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.18 Other | | 0.03623 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715109 -407.76375 -407.76375 -276.19546 -165.74686 172.54556 -835.38508 -407.76375 0 715200 -407.76846 -407.76846 -17.921079 -5.8344401 -63.238027 15.309229 -407.76846 0 715300 -407.76856 -407.76856 1.2615615 14.975001 -4.9731948 -6.2171218 -407.76856 0 715400 -407.76858 -407.76858 0.81921081 -2.7393991 4.0060909 1.1909407 -407.76858 0 715500 -407.76858 -407.76858 -0.38502063 -0.46298113 -0.46888092 -0.22319986 -407.76858 0 715600 -407.76858 -407.76858 -0.32005723 -0.27510333 -0.38803806 -0.2970303 -407.76858 0 715700 -407.76858 -407.76858 0.094985471 0.17557136 0.096739312 0.012645741 -407.76858 0 715800 -407.76858 -407.76858 -0.16876066 -0.038136661 -0.21057133 -0.25757399 -407.76858 0 715900 -407.76858 -407.76858 -0.0073505354 -0.019571484 -0.0016897314 -0.00079039037 -407.76858 0 715956 -407.76858 -407.76858 -0.00052508645 -0.000655955 -0.00030412856 -0.00061517579 -407.76858 0 Loop time of 0.446491 on 1 procs for 847 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.763749131 -407.768578412 -407.768578412 Force two-norm initial, final = 0.790504 1.18438e-06 Force max component initial, final = 0.717066 5.62913e-07 Final line search alpha, max atom move = 1 5.62913e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3386 | 0.3386 | 0.3386 | 0.0 | 75.84 Neigh | 0.034676 | 0.034676 | 0.034676 | 0.0 | 7.77 Comm | 0.019367 | 0.019367 | 0.019367 | 0.0 | 4.34 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.04 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.18 Other | | 0.05287 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 121 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715956 -407.87327 -407.87327 -928.16776 -1608.1484 114.2179 -1290.5728 -407.87327 0 716000 -407.88185 -407.88185 -300.01585 -412.47287 -238.86789 -248.70678 -407.88185 0 716100 -407.88233 -407.88233 -2.1123804 -1.4694156 -2.4781721 -2.3895535 -407.88233 0 716200 -407.88234 -407.88234 -0.87159959 -0.35481528 -0.91324901 -1.3467345 -407.88234 0 716300 -407.88234 -407.88234 -0.89608697 -1.6461045 -1.5949726 0.55281623 -407.88234 0 716400 -407.88234 -407.88234 -1.4191225 -0.062769692 -1.2074704 -2.9871275 -407.88234 0 716500 -407.88234 -407.88234 -0.077194984 -0.11771477 -0.076708247 -0.037161937 -407.88234 0 716600 -407.88234 -407.88234 -0.0092356793 -0.001931253 -0.014449593 -0.011326191 -407.88234 0 716700 -407.88234 -407.88234 -5.1184503e-05 -0.00087751241 0.0004075909 0.000316368 -407.88234 0 716788 -407.88234 -407.88234 1.4133275e-07 -5.8762087e-07 7.6867885e-07 2.4294026e-07 -407.88234 0 Loop time of 0.3884 on 1 procs for 832 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.873268046 -407.882337157 -407.882337157 Force two-norm initial, final = 1.80791 3.8364e-09 Force max component initial, final = 1.38007 1.08012e-09 Final line search alpha, max atom move = 1 1.08012e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29673 | 0.29673 | 0.29673 | 0.0 | 76.40 Neigh | 0.029365 | 0.029365 | 0.029365 | 0.0 | 7.56 Comm | 0.016694 | 0.016694 | 0.016694 | 0.0 | 4.30 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.17 Other | | 0.04481 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716788 -407.96961 -407.96961 -951.11568 -1825.473 176.30413 -1204.1781 -407.96961 0 716800 -407.97665 -407.97665 -293.4606 -297.61341 -302.57336 -280.19504 -407.97665 0 716900 -407.97757 -407.97757 27.077613 4.7763081 62.494775 13.961758 -407.97757 0 717000 -407.97762 -407.97762 -0.47429288 -0.55045908 -0.031422591 -0.84099695 -407.97762 0 717100 -407.97762 -407.97762 -0.81060391 -1.681507 -0.53251994 -0.21778481 -407.97762 0 717200 -407.97762 -407.97762 0.033953076 0.12788664 0.080362257 -0.10638967 -407.97762 0 717300 -407.97762 -407.97762 0.11484611 0.10951813 0.2508892 -0.015868991 -407.97762 0 717400 -407.97762 -407.97762 -0.063597877 -0.05965868 -0.3213741 0.19023915 -407.97762 0 717500 -407.97762 -407.97762 -0.00174652 -0.005234617 -0.0024947612 0.0024898181 -407.97762 0 717600 -407.97762 -407.97762 -0.00087849428 -0.00067600922 -0.0013875519 -0.0005719217 -407.97762 0 717645 -407.97762 -407.97762 0.00034447995 0.0025060782 -0.0020329142 0.00056027582 -407.97762 0 Loop time of 0.423504 on 1 procs for 857 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.96960913 -407.977618931 -407.977618931 Force two-norm initial, final = 1.91172 2.86876e-06 Force max component initial, final = 1.56555 2.14973e-06 Final line search alpha, max atom move = 1 2.14973e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33173 | 0.33173 | 0.33173 | 0.0 | 78.33 Neigh | 0.020811 | 0.020811 | 0.020811 | 0.0 | 4.91 Comm | 0.01776 | 0.01776 | 0.01776 | 0.0 | 4.19 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.04 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.18 Other | | 0.05228 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717645 -408.03834 -408.03834 -704.27139 -1519.6987 289.66153 -882.77702 -408.03834 0 717700 -408.04281 -408.04281 -37.615292 -50.395452 -65.101452 2.6510266 -408.04281 0 717800 -408.04292 -408.04292 -0.30677111 0.58409399 -1.6740485 0.1696412 -408.04292 0 717900 -408.04292 -408.04292 -0.37533732 -2.0092074 -1.0124066 1.8956021 -408.04292 0 718000 -408.04292 -408.04292 0.08635168 -0.057955801 0.26027213 0.056738707 -408.04292 0 718100 -408.04292 -408.04292 -0.00040303752 0.00019791478 -0.0017092189 0.00030219157 -408.04292 0 718200 -408.04292 -408.04292 0.00055658457 0.00030242534 0.00087936078 0.00048796758 -408.04292 0 718300 -408.04292 -408.04292 -4.4977204e-07 1.5139964e-06 -1.0254163e-06 -1.8378963e-06 -408.04292 0 718400 -408.04292 -408.04292 9.3134262e-10 3.9633576e-09 -4.4275942e-09 3.2582644e-09 -408.04292 0 718492 -408.04292 -408.04292 -1.86991e-08 -2.160281e-08 -2.7685504e-09 -3.172594e-08 -408.04292 0 Loop time of 0.448877 on 1 procs for 847 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.038335032 -408.042922389 -408.042922389 Force two-norm initial, final = 1.54728 3.36474e-11 Force max component initial, final = 1.30251 2.7186e-11 Final line search alpha, max atom move = 1 2.7186e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34825 | 0.34825 | 0.34825 | 0.0 | 77.58 Neigh | 0.0295 | 0.0295 | 0.0295 | 0.0 | 6.57 Comm | 0.018285 | 0.018285 | 0.018285 | 0.0 | 4.07 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.17 Other | | 0.05192 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718492 -408.07356 -408.07356 -336.403 -1006.0352 428.18177 -431.3556 -408.07356 0 718500 -408.07483 -408.07483 -111.3902 -48.406655 -178.5004 -107.26354 -408.07483 0 718600 -408.07518 -408.07518 2.9111476 2.5391328 2.8135614 3.3807487 -408.07518 0 718700 -408.07519 -408.07519 -0.10921859 -0.12790592 0.32577412 -0.52552396 -408.07519 0 718800 -408.07519 -408.07519 0.28921894 0.3562685 0.20205342 0.30933491 -408.07519 0 718900 -408.07519 -408.07519 0.034297429 -0.51984375 0.23958783 0.3831482 -408.07519 0 719000 -408.07519 -408.07519 9.5907159e-05 0.053076617 -0.017669182 -0.035119713 -408.07519 0 719100 -408.07519 -408.07519 0.00021773968 -0.00469964 0.0020008286 0.0033520304 -408.07519 0 719189 -408.07519 -408.07519 -0.00048642573 -0.00063252978 -0.00043235567 -0.00039439174 -408.07519 0 Loop time of 0.383364 on 1 procs for 697 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.073556588 -408.075190854 -408.075190854 Force two-norm initial, final = 1.01672 8.6448e-07 Force max component initial, final = 0.861873 5.42111e-07 Final line search alpha, max atom move = 1 5.42111e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29521 | 0.29521 | 0.29521 | 0.0 | 77.01 Neigh | 0.021719 | 0.021719 | 0.021719 | 0.0 | 5.67 Comm | 0.016323 | 0.016323 | 0.016323 | 0.0 | 4.26 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.04 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.21 Other | | 0.04914 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719189 -408.07652 -408.07652 45.560406 -493.65475 578.35976 51.976208 -408.07652 0 719200 -408.077 -408.077 -3.4476048 -6.5918173 23.792392 -27.543389 -408.077 0 719300 -408.07705 -408.07705 5.4312378 2.5869658 9.2917788 4.4149688 -408.07705 0 719400 -408.07706 -408.07706 -0.71051537 -0.33484538 -0.63174859 -1.1649522 -408.07706 0 719500 -408.07706 -408.07706 -0.014558225 -0.12982297 -0.055877442 0.14202573 -408.07706 0 719600 -408.07706 -408.07706 0.004585664 0.0013487575 0.0062790963 0.0061291383 -408.07706 0 719700 -408.07706 -408.07706 -0.00059915479 0.0010923724 -0.0033026867 0.00041284995 -408.07706 0 719800 -408.07706 -408.07706 -0.00034652352 -0.00024260803 -0.00032134665 -0.00047561588 -408.07706 0 719900 -408.07706 -408.07706 -4.0078646e-06 4.9252129e-06 -1.2707575e-05 -4.2412315e-06 -408.07706 0 720000 -408.07706 -408.07706 -6.9712423e-08 -3.1844941e-08 -8.4066791e-08 -9.3225537e-08 -408.07706 0 720100 -408.07706 -408.07706 6.5161185e-09 1.1958405e-08 5.5965895e-09 1.9933613e-09 -408.07706 0 720125 -408.07706 -408.07706 -5.3113269e-09 -1.241232e-09 -1.0368512e-08 -4.3242367e-09 -408.07706 0 Loop time of 0.477676 on 1 procs for 936 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.076523302 -408.077056021 -408.077056021 Force two-norm initial, final = 0.656849 9.80344e-12 Force max component initial, final = 0.495381 8.87735e-12 Final line search alpha, max atom move = 1 8.87735e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37975 | 0.37975 | 0.37975 | 0.0 | 79.50 Neigh | 0.013627 | 0.013627 | 0.013627 | 0.0 | 2.85 Comm | 0.021242 | 0.021242 | 0.021242 | 0.0 | 4.45 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.04 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.20 Other | | 0.06192 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720125 -408.05239 -408.05239 297.25176 -203.05629 707.47538 387.33621 -408.05239 0 720200 -408.05324 -408.05324 -4.3732888 -14.618301 10.918261 -9.4198268 -408.05324 0 720300 -408.05325 -408.05325 -0.59417662 -0.33763905 -2.208586 0.76369512 -408.05325 0 720400 -408.05325 -408.05325 -0.95868189 -1.8090184 -0.66597001 -0.40105726 -408.05325 0 720500 -408.05325 -408.05325 -0.77005651 -1.1316211 -0.47099968 -0.70754879 -408.05325 0 720600 -408.05325 -408.05325 0.00013788944 0.0010798037 0.00089948832 -0.0015656237 -408.05325 0 720700 -408.05325 -408.05325 -2.4271561e-06 -3.6742045e-05 -5.6476584e-05 8.5937161e-05 -408.05325 0 720800 -408.05325 -408.05325 -1.9633717e-06 -2.8877444e-06 -7.2156887e-07 -2.2808017e-06 -408.05325 0 720900 -408.05325 -408.05325 -1.2459094e-07 -1.9241182e-07 -5.1159834e-08 -1.3020118e-07 -408.05325 0 721000 -408.05325 -408.05325 -1.2118991e-09 -2.6603162e-09 8.4310083e-10 -1.8184819e-09 -408.05325 0 721037 -408.05325 -408.05325 -8.3414136e-10 -2.5317647e-09 -1.1110244e-09 1.140365e-09 -408.05325 0 Loop time of 0.443329 on 1 procs for 912 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.052389711 -408.053251833 -408.053251833 Force two-norm initial, final = 0.720728 2.78154e-12 Force max component initial, final = 0.605997 2.16971e-12 Final line search alpha, max atom move = 1 2.16971e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3482 | 0.3482 | 0.3482 | 0.0 | 78.54 Neigh | 0.014112 | 0.014112 | 0.014112 | 0.0 | 3.18 Comm | 0.019089 | 0.019089 | 0.019089 | 0.0 | 4.31 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.04 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.22 Other | | 0.06081 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721037 -408.00649 -408.00649 437.34681 -97.133863 830.58471 578.58959 -408.00649 0 721100 -408.00796 -408.00796 -6.100575 -4.3063812 -8.5945855 -5.4007582 -408.00796 0 721200 -408.00802 -408.00802 0.3297219 2.4082458 -0.43418996 -0.98489013 -408.00802 0 721300 -408.00802 -408.00802 0.053411037 -0.052734899 0.0714492 0.14151881 -408.00802 0 721400 -408.00802 -408.00802 0.066885138 0.089701308 0.025948753 0.085005353 -408.00802 0 721500 -408.00802 -408.00802 0.0016241416 0.0020579636 0.0024263223 0.00038813894 -408.00802 0 721600 -408.00802 -408.00802 1.6805131e-07 1.445899e-07 2.2706902e-07 1.3249499e-07 -408.00802 0 721700 -408.00802 -408.00802 -1.237168e-08 -3.3851017e-08 -2.8777902e-08 2.551388e-08 -408.00802 0 721744 -408.00802 -408.00802 2.676083e-09 1.9865134e-09 2.1843712e-09 3.8573644e-09 -408.00802 0 Loop time of 0.341452 on 1 procs for 707 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.006485814 -408.008021075 -408.008021075 Force two-norm initial, final = 0.884281 4.50003e-12 Force max component initial, final = 0.711588 3.30516e-12 Final line search alpha, max atom move = 1 3.30516e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26167 | 0.26167 | 0.26167 | 0.0 | 76.64 Neigh | 0.019849 | 0.019849 | 0.019849 | 0.0 | 5.81 Comm | 0.015099 | 0.015099 | 0.015099 | 0.0 | 4.42 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.04 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.19 Other | | 0.04405 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721744 -407.94304 -407.94304 574.66211 6.9176508 965.58366 751.48502 -407.94304 0 721800 -407.9453 -407.9453 19.909716 41.893121 -2.2894854 20.125512 -407.9453 0 721900 -407.94539 -407.94539 2.1900572 1.8819055 1.9281245 2.7601415 -407.94539 0 722000 -407.9454 -407.9454 -0.046413716 -0.0053264834 -0.11139278 -0.02252188 -407.9454 0 722100 -407.9454 -407.9454 0.00078085579 0.0050070988 0.0071196637 -0.0097841951 -407.9454 0 722200 -407.9454 -407.9454 -0.00027314957 -0.00019972694 -0.0003052792 -0.00031444259 -407.9454 0 722292 -407.9454 -407.9454 -1.9009201e-07 -3.5368018e-07 -2.406244e-07 2.4028534e-08 -407.9454 0 Loop time of 0.278248 on 1 procs for 548 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.943035481 -407.945395518 -407.945395518 Force two-norm initial, final = 1.06539 3.70125e-10 Force max component initial, final = 0.827479 3.03283e-10 Final line search alpha, max atom move = 1 3.03283e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21069 | 0.21069 | 0.21069 | 0.0 | 75.72 Neigh | 0.018224 | 0.018224 | 0.018224 | 0.0 | 6.55 Comm | 0.012364 | 0.012364 | 0.012364 | 0.0 | 4.44 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.18 Other | | 0.03638 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722292 -407.86916 -407.86916 602.73055 17.593997 988.14058 802.45706 -407.86916 0 722300 -407.87118 -407.87118 83.337762 80.525246 137.17911 32.308929 -407.87118 0 722400 -407.87183 -407.87183 5.4896531 -5.0644405 13.960258 7.5731413 -407.87183 0 722500 -407.87183 -407.87183 -0.45511752 0.13233051 -1.0257365 -0.47194661 -407.87183 0 722600 -407.87183 -407.87183 -0.42365618 -0.58543491 -0.2393772 -0.44615642 -407.87183 0 722700 -407.87183 -407.87183 -0.00069478542 -0.0025166087 0.00072106031 -0.00028880788 -407.87183 0 722760 -407.87183 -407.87183 -9.5117332e-05 0.0006104643 -0.0010510885 0.00015527223 -407.87183 0 Loop time of 0.230133 on 1 procs for 468 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 = -407.869155827 -407.871830473 -407.871830473 Force two-norm initial, final = 1.10884 1.05843e-06 Force max component initial, final = 0.847125 9.01071e-07 Final line search alpha, max atom move = 1 9.01071e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17354 | 0.17354 | 0.17354 | 0.0 | 75.41 Neigh | 0.01705 | 0.01705 | 0.01705 | 0.0 | 7.41 Comm | 0.010181 | 0.010181 | 0.010181 | 0.0 | 4.42 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.04 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.19 Other | | 0.02886 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722760 -407.79564 -407.79564 511.98011 -58.628569 870.48529 724.08362 -407.79564 0 722800 -407.79778 -407.79778 60.544371 43.795681 100.3374 37.500034 -407.79778 0 722900 -407.79791 -407.79791 14.161064 -15.423298 41.905323 16.001166 -407.79791 0 723000 -407.79791 -407.79791 0.048701755 0.93821101 0.18998961 -0.98209536 -407.79791 0 723100 -407.79791 -407.79791 0.12135404 -0.1462288 0.064884707 0.4454062 -407.79791 0 723200 -407.79791 -407.79791 -0.0062337226 0.00080574322 -0.0050632286 -0.014443682 -407.79791 0 723300 -407.79791 -407.79791 0.00057283512 2.8515664e-05 -0.0013614734 0.0030514631 -407.79791 0 723315 -407.79791 -407.79791 -1.8530625e-05 -0.00010197085 -0.00014358575 0.00018996473 -407.79791 0 Loop time of 0.28557 on 1 procs for 555 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.795639779 -407.797914549 -407.797914549 Force two-norm initial, final = 0.987415 5.01637e-07 Force max component initial, final = 0.74657 1.62954e-07 Final line search alpha, max atom move = 1 1.62954e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2159 | 0.2159 | 0.2159 | 0.0 | 75.60 Neigh | 0.018234 | 0.018234 | 0.018234 | 0.0 | 6.39 Comm | 0.013174 | 0.013174 | 0.013174 | 0.0 | 4.61 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.04 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.19 Other | | 0.03761 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723315 -407.73478 -407.73478 436.15369 -60.575014 743.32955 625.70653 -407.73478 0 723400 -407.73651 -407.73651 -4.2313545 -6.3164942 -0.50136042 -5.8762088 -407.73651 0 723500 -407.73654 -407.73654 -1.2762837 -2.6762906 1.2028867 -2.3554471 -407.73654 0 723600 -407.73654 -407.73654 0.62747211 -1.3111907 0.33728898 2.8563181 -407.73654 0 723700 -407.73654 -407.73654 0.026308028 -0.021592897 -0.10029513 0.20081211 -407.73654 0 723800 -407.73654 -407.73654 0.0014615191 -0.0013526294 0.0027231154 0.0030140715 -407.73654 0 723816 -407.73654 -407.73654 0.008080155 -0.0078087307 0.016712601 0.015336595 -407.73654 0 Loop time of 0.260171 on 1 procs for 501 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.734782036 -407.736537578 -407.736537578 Force two-norm initial, final = 0.8473 2.46106e-05 Force max component initial, final = 0.637765 1.43395e-05 Final line search alpha, max atom move = 1 1.43395e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18872 | 0.18872 | 0.18872 | 0.0 | 72.54 Neigh | 0.027382 | 0.027382 | 0.027382 | 0.0 | 10.52 Comm | 0.012075 | 0.012075 | 0.012075 | 0.0 | 4.64 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.19 Other | | 0.03139 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 93 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723816 -407.69653 -407.69653 355.42977 6.6762875 560.0831 499.52993 -407.69653 0 723900 -407.69762 -407.69762 -0.99088555 -7.0836387 -4.0418976 8.1528797 -407.69762 0 724000 -407.69765 -407.69765 1.5169401 1.5328083 -0.27101273 3.2890247 -407.69765 0 724100 -407.69765 -407.69765 0.19808292 0.91400683 -0.35031274 0.030554681 -407.69765 0 724200 -407.69765 -407.69765 0.15193196 0.10164884 0.21422585 0.13992119 -407.69765 0 724271 -407.69765 -407.69765 -0.00097843871 0.0069984649 0.00089306657 -0.010826848 -407.69765 0 Loop time of 0.237919 on 1 procs for 455 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.696526157 -407.697649751 -407.697649751 Force two-norm initial, final = 0.653286 1.22271e-05 Force max component initial, final = 0.480719 9.29417e-06 Final line search alpha, max atom move = 1 9.29417e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.178 | 0.178 | 0.178 | 0.0 | 74.82 Neigh | 0.017848 | 0.017848 | 0.017848 | 0.0 | 7.50 Comm | 0.010614 | 0.010614 | 0.010614 | 0.0 | 4.46 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.22 Other | | 0.03087 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724271 -407.68527 -407.68527 166.89501 25.284283 201.25273 274.14802 -407.68527 0 724300 -407.68565 -407.68565 63.160624 50.761232 83.71702 55.003622 -407.68565 0 724400 -407.6857 -407.6857 -15.098529 -2.5899661 -11.362164 -31.343457 -407.6857 0 724500 -407.6857 -407.6857 1.9402297 -1.5602947 4.1542549 3.226729 -407.6857 0 724600 -407.6857 -407.6857 -0.20290047 -0.031713313 -0.12376108 -0.453227 -407.6857 0 724700 -407.6857 -407.6857 0.52488238 0.54572679 0.69067375 0.3382466 -407.6857 0 724792 -407.6857 -407.6857 -4.9068646e-05 0.013403789 -0.022291443 0.0087404487 -407.6857 0 Loop time of 0.249667 on 1 procs for 521 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.685272431 -407.685704433 -407.685704433 Force two-norm initial, final = 0.300229 5.88067e-05 Force max component initial, final = 0.235374 1.91403e-05 Final line search alpha, max atom move = 1 1.91403e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19176 | 0.19176 | 0.19176 | 0.0 | 76.81 Neigh | 0.01292 | 0.01292 | 0.01292 | 0.0 | 5.17 Comm | 0.011349 | 0.011349 | 0.011349 | 0.0 | 4.55 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.04 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.21 Other | | 0.03302 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724792 -407.70039 -407.70039 -113.31009 -34.818206 -277.90724 -27.204829 -407.70039 0 724800 -407.7006 -407.7006 22.849729 29.341504 13.883403 25.32428 -407.7006 0 724900 -407.70065 -407.70065 -3.8486486 -9.7022936 0.18853416 -2.0321864 -407.70065 0 725000 -407.70066 -407.70066 1.0766229 0.80151172 1.0399855 1.3883714 -407.70066 0 725100 -407.70066 -407.70066 0.99311816 0.81245658 1.1161489 1.050749 -407.70066 0 725200 -407.70066 -407.70066 -0.0044764587 -0.024717991 -0.050663115 0.06195173 -407.70066 0 725300 -407.70066 -407.70066 -0.016457579 -0.011218098 -0.017725171 -0.020429467 -407.70066 0 725352 -407.70066 -407.70066 -0.00017547097 -0.0039917095 0.00014008063 0.0033252159 -407.70066 0 Loop time of 0.290138 on 1 procs for 560 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.700392378 -407.700656683 -407.700656683 Force two-norm initial, final = 0.249015 4.57259e-06 Force max component initial, final = 0.238636 3.42721e-06 Final line search alpha, max atom move = 1 3.42721e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22662 | 0.22662 | 0.22662 | 0.0 | 78.11 Neigh | 0.010476 | 0.010476 | 0.010476 | 0.0 | 3.61 Comm | 0.012806 | 0.012806 | 0.012806 | 0.0 | 4.41 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.19 Other | | 0.03957 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725352 -407.74038 -407.74038 -303.84004 -42.652195 -620.78578 -248.08216 -407.74038 0 725400 -407.74111 -407.74111 -19.036901 -29.831569 -4.6904579 -22.588677 -407.74111 0 725500 -407.74113 -407.74113 1.2765068 3.0762296 4.3691399 -3.6158489 -407.74113 0 725600 -407.74113 -407.74113 -0.26875982 0.20688057 -0.42769045 -0.58546957 -407.74113 0 725700 -407.74113 -407.74113 -0.027365649 -0.083717828 -0.033631344 0.035252223 -407.74113 0 725800 -407.74113 -407.74113 0.0012150036 0.0011566694 0.0011156826 0.0013726587 -407.74113 0 725856 -407.74113 -407.74113 0.00013600231 0.00017616637 0.00010094026 0.00013090028 -407.74113 0 Loop time of 0.267838 on 1 procs for 504 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.740382868 -407.741127904 -407.741127904 Force two-norm initial, final = 0.584519 2.10152e-07 Force max component initial, final = 0.533007 1.51206e-07 Final line search alpha, max atom move = 1 1.51206e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19881 | 0.19881 | 0.19881 | 0.0 | 74.23 Neigh | 0.02115 | 0.02115 | 0.02115 | 0.0 | 7.90 Comm | 0.012107 | 0.012107 | 0.012107 | 0.0 | 4.52 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.19 Other | | 0.03516 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725856 -407.79985 -407.79985 -402.88232 -24.141066 -805.40644 -379.09945 -407.79985 0 725900 -407.80109 -407.80109 8.4106767 0.88297948 25.862794 -1.5137434 -407.80109 0 726000 -407.80111 -407.80111 -0.078549456 0.1914444 -0.61359634 0.18650357 -407.80111 0 726100 -407.80111 -407.80111 0.3153518 0.18248786 0.35002894 0.41353861 -407.80111 0 726200 -407.80111 -407.80111 0.10050867 0.17304781 -0.11411828 0.24259649 -407.80111 0 726300 -407.80111 -407.80111 -0.010605594 -0.013751562 -0.044732354 0.026667133 -407.80111 0 726400 -407.80111 -407.80111 0.00026782383 0.00019220093 0.00027470162 0.00033656893 -407.80111 0 726500 -407.80111 -407.80111 5.2113846e-09 5.2985267e-08 7.0900379e-08 -1.0825149e-07 -407.80111 0 726501 -407.80111 -407.80111 1.5701461e-06 1.838628e-06 1.0132519e-06 1.8585584e-06 -407.80111 0 Loop time of 0.301783 on 1 procs for 645 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.799850775 -407.801109307 -407.801109307 Force two-norm initial, final = 0.777146 2.40941e-09 Force max component initial, final = 0.691346 1.59491e-09 Final line search alpha, max atom move = 1 1.59491e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23391 | 0.23391 | 0.23391 | 0.0 | 77.51 Neigh | 0.014364 | 0.014364 | 0.014364 | 0.0 | 4.76 Comm | 0.013377 | 0.013377 | 0.013377 | 0.0 | 4.43 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.04 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.18 Other | | 0.03945 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726501 -407.86764 -407.86764 -508.83433 -82.052936 -948.18318 -496.26687 -407.86764 0 726600 -407.86939 -407.86939 1.4661342 1.6157981 1.5999314 1.1826731 -407.86939 0 726700 -407.86939 -407.86939 0.33814022 0.25886581 -0.13426633 0.88982117 -407.86939 0 726800 -407.86939 -407.86939 0.16025435 0.17433646 0.22623855 0.080188022 -407.86939 0 726900 -407.86939 -407.86939 -0.035462949 0.53379388 -0.21057745 -0.42960527 -407.86939 0 727000 -407.86939 -407.86939 0.13833509 0.10660451 0.037605049 0.2707957 -407.86939 0 727100 -407.86939 -407.86939 0.037027478 0.066424981 0.13942022 -0.094762764 -407.86939 0 727200 -407.86939 -407.86939 0.10542816 0.03179853 0.12200495 0.162481 -407.86939 0 727300 -407.86939 -407.86939 -0.00058067833 -0.0070421614 -0.00017989625 0.0054800227 -407.86939 0 727400 -407.86939 -407.86939 -2.1923978e-05 -3.0909973e-06 -4.9263562e-05 -1.3417375e-05 -407.86939 0 727500 -407.86939 -407.86939 -5.6323989e-07 -5.029659e-07 -6.0017901e-07 -5.8657477e-07 -407.86939 0 727542 -407.86939 -407.86939 -2.5802007e-07 -1.7209435e-07 -2.6536914e-07 -3.3659671e-07 -407.86939 0 Loop time of 0.46776 on 1 procs for 1041 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.867635379 -407.869389513 -407.869389513 Force two-norm initial, final = 0.93693 4.70436e-10 Force max component initial, final = 0.813656 2.8875e-10 Final line search alpha, max atom move = 1 2.8875e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37484 | 0.37484 | 0.37484 | 0.0 | 80.14 Neigh | 0.0084496 | 0.0084496 | 0.0084496 | 0.0 | 1.81 Comm | 0.019906 | 0.019906 | 0.019906 | 0.0 | 4.26 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.04 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.19 Other | | 0.06351 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 727542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727542 -407.93197 -407.93197 -537.89552 -98.775007 -984.30046 -530.61108 -407.93197 0 727600 -407.93376 -407.93376 -3.4494036 -1.9926267 -4.0777353 -4.2778486 -407.93376 0 727700 -407.93378 -407.93378 -0.063746185 -0.19498205 0.4191805 -0.415437 -407.93378 0 727800 -407.93379 -407.93379 -0.074232061 -0.13748489 -0.021401219 -0.06381007 -407.93379 0 727900 -407.93379 -407.93379 8.3413787e-07 -9.9760434e-05 7.4696648e-05 2.75662e-05 -407.93379 0 727949 -407.93379 -407.93379 1.9391053e-05 1.6425424e-05 1.7760455e-05 2.3987281e-05 -407.93379 0 Loop time of 0.197928 on 1 procs for 407 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.931966534 -407.933785104 -407.933785104 Force two-norm initial, final = 0.979232 2.92389e-08 Force max component initial, final = 0.844359 2.05703e-08 Final line search alpha, max atom move = 1 2.05703e-08 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1518 | 0.1518 | 0.1518 | 0.0 | 76.69 Neigh | 0.011799 | 0.011799 | 0.011799 | 0.0 | 5.96 Comm | 0.0086308 | 0.0086308 | 0.0086308 | 0.0 | 4.36 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.20 Other | | 0.02524 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727949 -407.98438 -407.98438 -444.65853 -4.9525156 -876.16662 -452.85647 -407.98438 0 727992 -407.98571 -407.98571 2.205784 2.4893317 3.9399129 0.18810752 -407.98571 0 Loop time of 0.0327508 on 1 procs for 43 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 = -407.984379171 -407.985709137 -407.985709137 Force two-norm initial, final = 0.859403 0.00643356 Force max component initial, final = 0.751342 0.00337924 Final line search alpha, max atom move = 0.000244141 8.25009e-07 Iterations, force evaluations = 43 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022276 | 0.022276 | 0.022276 | 0.0 | 68.02 Neigh | 0.0053761 | 0.0053761 | 0.0053761 | 0.0 | 16.42 Comm | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 4.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.15 Other | | 0.003551 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 727992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727992 -408.01981 -408.01981 -319.00326 110.3381 -725.25522 -342.09266 -408.01981 0 728000 -408.02053 -408.02053 11.94866 16.15587 -25.654361 45.344469 -408.02053 0 728100 -408.02064 -408.02064 1.6745296 0.78182103 1.0238453 3.2179226 -408.02064 0 728200 -408.02064 -408.02064 -0.8435401 -1.0055647 -1.5406589 0.015603282 -408.02064 0 728300 -408.02064 -408.02064 0.22678977 0.16015366 0.061891715 0.45832394 -408.02064 0 728400 -408.02064 -408.02064 0.07242533 0.10895238 0.13434639 -0.026022781 -408.02064 0 728500 -408.02064 -408.02064 0.0047558952 -0.001428611 -0.0014952376 0.017191534 -408.02064 0 728600 -408.02064 -408.02064 -0.012460622 -0.0092830165 0.0016014623 -0.02970031 -408.02064 0 728629 -408.02064 -408.02064 0.0085328971 0.0070709809 0.0068310669 0.011696644 -408.02064 0 Loop time of 0.302691 on 1 procs for 637 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.019809802 -408.020644118 -408.020644118 Force two-norm initial, final = 0.703232 1.4764e-05 Force max component initial, final = 0.621755 1.00256e-05 Final line search alpha, max atom move = 1 1.00256e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23727 | 0.23727 | 0.23727 | 0.0 | 78.39 Neigh | 0.015541 | 0.015541 | 0.015541 | 0.0 | 5.13 Comm | 0.012602 | 0.012602 | 0.012602 | 0.0 | 4.16 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.04 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.18 Other | | 0.03664 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728629 -408.03523 -408.03523 -202.60622 229.96988 -614.92823 -222.86033 -408.03523 0 728700 -408.03564 -408.03564 3.8200005 -4.965838 11.849311 4.5765282 -408.03564 0 728800 -408.03564 -408.03564 1.4042036 0.83220056 1.2764269 2.1039835 -408.03564 0 728900 -408.03564 -408.03564 -0.45104115 -0.75277106 0.21600187 -0.81635427 -408.03564 0 729000 -408.03564 -408.03564 0.025012459 0.076423815 0.086657247 -0.088043686 -408.03564 0 729100 -408.03564 -408.03564 -0.0011405448 0.018496737 -0.040291939 0.018373567 -408.03564 0 729200 -408.03564 -408.03564 -0.004921828 -0.002171127 -0.0063228691 -0.0062714879 -408.03564 0 729300 -408.03564 -408.03564 0.00039581917 0.00052482945 0.00034221119 0.00032041687 -408.03564 0 729400 -408.03564 -408.03564 1.3300413e-07 1.6777424e-07 1.066175e-07 1.2462065e-07 -408.03564 0 729466 -408.03564 -408.03564 8.9831316e-09 1.3188793e-08 -7.9704193e-09 2.1731021e-08 -408.03564 0 Loop time of 0.392069 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.035229609 -408.035639939 -408.035639939 Force two-norm initial, final = 0.598761 2.395e-11 Force max component initial, final = 0.527066 1.86239e-11 Final line search alpha, max atom move = 1 1.86239e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31793 | 0.31793 | 0.31793 | 0.0 | 81.09 Neigh | 0.0059259 | 0.0059259 | 0.0059259 | 0.0 | 1.51 Comm | 0.016083 | 0.016083 | 0.016083 | 0.0 | 4.10 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.04 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.20 Other | | 0.05119 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 729466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729466 -408.02808 -408.02808 20.730919 549.77496 -498.87178 11.289578 -408.02808 0 729500 -408.02843 -408.02843 1.638734 2.1505612 0.90399142 1.8616494 -408.02843 0 729600 -408.02843 -408.02843 1.2601063 0.6030634 0.86005091 2.3172047 -408.02843 0 729700 -408.02843 -408.02843 -0.0028625765 -0.030540764 0.0081472835 0.013805751 -408.02843 0 729721 -408.02843 -408.02843 2.0679011e-05 -0.0069082529 0.050271172 -0.043300883 -408.02843 0 Loop time of 0.130778 on 1 procs for 255 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.028078645 -408.028432943 -408.028432943 Force two-norm initial, final = 0.638917 6.27696e-05 Force max component initial, final = 0.471161 4.31005e-05 Final line search alpha, max atom move = 1 4.31005e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1049 | 0.1049 | 0.1049 | 0.0 | 80.21 Neigh | 0.0033083 | 0.0033083 | 0.0033083 | 0.0 | 2.53 Comm | 0.0053589 | 0.0053589 | 0.0053589 | 0.0 | 4.10 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.04 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.22 Other | | 0.01687 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 729721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729721 -407.9941 -407.9941 366.35211 1081.4833 -376.06508 393.63811 -407.9941 0 729800 -407.99551 -407.99551 -2.0932795 -4.0761887 -1.8101617 -0.39348818 -407.99551 0 729900 -407.99552 -407.99552 -5.0384267 -7.4127946 -4.9218745 -2.780611 -407.99552 0 730000 -407.99552 -407.99552 0.0024195468 -0.016611681 -0.015897559 0.039767881 -407.99552 0 730100 -407.99552 -407.99552 -0.00011184993 0.00048056971 0.0020705027 -0.0028866222 -407.99552 0 730200 -407.99552 -407.99552 -8.6234587e-07 -1.2636641e-05 -1.606963e-05 2.6119234e-05 -407.99552 0 730300 -407.99552 -407.99552 -5.7165146e-08 3.8752699e-08 -2.8137012e-07 7.1121984e-08 -407.99552 0 730400 -407.99552 -407.99552 -1.1474475e-09 1.3921258e-09 4.7805937e-09 -9.6150622e-09 -407.99552 0 730468 -407.99552 -407.99552 -4.0603137e-09 -9.6422029e-10 -5.8663372e-09 -5.3503836e-09 -407.99552 0 Loop time of 0.360863 on 1 procs for 747 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.99409722 -407.995523849 -407.995523849 Force two-norm initial, final = 1.0481 6.98714e-12 Force max component initial, final = 0.926839 5.03082e-12 Final line search alpha, max atom move = 1 5.03082e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28308 | 0.28308 | 0.28308 | 0.0 | 78.44 Neigh | 0.015195 | 0.015195 | 0.015195 | 0.0 | 4.21 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 4.14 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.04 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.19 Other | | 0.04679 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730468 -407.92931 -407.92931 722.39245 1607.8861 -260.23121 819.52244 -407.92931 0 730500 -407.93325 -407.93325 -24.240593 -2.8614603 36.665257 -106.52558 -407.93325 0 730600 -407.93333 -407.93333 2.1828945 1.9371015 2.1402388 2.4713433 -407.93333 0 730700 -407.93334 -407.93334 -1.3262754 -1.3439332 -1.2235802 -1.4113127 -407.93334 0 730800 -407.93334 -407.93334 -0.37855153 -0.82390358 -0.051477166 -0.26027385 -407.93334 0 730900 -407.93334 -407.93334 0.47028112 0.11842376 1.4546781 -0.16225845 -407.93334 0 731000 -407.93334 -407.93334 -0.047931741 -0.071408424 -0.017332499 -0.055054301 -407.93334 0 731100 -407.93334 -407.93334 0.0039965387 -0.0085244119 -0.010658744 0.031172772 -407.93334 0 731200 -407.93334 -407.93334 6.1977081e-05 0.00035918244 -0.00023014886 5.6897665e-05 -407.93334 0 731300 -407.93334 -407.93334 7.5691504e-09 8.5489106e-08 -3.3620665e-07 2.73425e-07 -407.93334 0 731363 -407.93334 -407.93334 1.1974493e-09 3.7892489e-10 -2.6971736e-10 3.4831405e-09 -407.93334 0 Loop time of 0.41488 on 1 procs for 895 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.929306914 -407.933337401 -407.933337401 Force two-norm initial, final = 1.58521 3.27704e-12 Force max component initial, final = 1.37824 2.98669e-12 Final line search alpha, max atom move = 1 2.98669e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33113 | 0.33113 | 0.33113 | 0.0 | 79.81 Neigh | 0.014663 | 0.014663 | 0.014663 | 0.0 | 3.53 Comm | 0.017158 | 0.017158 | 0.017158 | 0.0 | 4.14 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.04 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.18 Other | | 0.05102 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731363 -407.83664 -407.83664 914.86983 1798.5222 -166.11776 1112.2051 -407.83664 0 731400 -407.84322 -407.84322 32.179594 -22.477416 10.004294 109.0119 -407.84322 0 731500 -407.84336 -407.84336 -14.663819 -10.48468 -25.374286 -8.1324921 -407.84336 0 731600 -407.84336 -407.84336 0.49128067 0.88969198 -0.3223918 0.90654182 -407.84336 0 731700 -407.84336 -407.84336 0.43403604 0.45583495 0.31830625 0.52796691 -407.84336 0 731800 -407.84336 -407.84336 0.15002194 0.018937401 0.19999201 0.23113641 -407.84336 0 731900 -407.84336 -407.84336 0.015611338 -0.002313781 -0.010947491 0.060095286 -407.84336 0 732000 -407.84336 -407.84336 0.0028355167 -0.00084980659 0.0097774405 -0.00042108368 -407.84336 0 732100 -407.84336 -407.84336 -1.1739878e-05 -0.00023073109 0.00016511164 3.0399822e-05 -407.84336 0 732200 -407.84336 -407.84336 7.297285e-07 1.1200896e-06 3.4387359e-07 7.252223e-07 -407.84336 0 732208 -407.84336 -407.84336 -8.3721003e-09 8.7530435e-09 1.0232518e-08 -4.4101862e-08 -407.84336 0 Loop time of 0.393964 on 1 procs for 845 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.836644726 -407.843364972 -407.843364972 Force two-norm initial, final = 1.85097 5.18692e-11 Force max component initial, final = 1.54226 3.78346e-11 Final line search alpha, max atom move = 1 3.78346e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3074 | 0.3074 | 0.3074 | 0.0 | 78.03 Neigh | 0.022135 | 0.022135 | 0.022135 | 0.0 | 5.62 Comm | 0.01658 | 0.01658 | 0.01658 | 0.0 | 4.21 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.04 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.18 Other | | 0.04699 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732208 -407.7283 -407.7283 754.76295 1312.8875 -142.09324 1093.4946 -407.7283 0 732300 -407.7348 -407.7348 -11.036267 20.471042 -22.668714 -30.911131 -407.7348 0 732400 -407.73483 -407.73483 0.38372592 -2.0664614 0.62503524 2.5926039 -407.73483 0 732500 -407.73483 -407.73483 -0.0062873109 -0.039306302 0.049648775 -0.029204406 -407.73483 0 732600 -407.73483 -407.73483 0.00068333575 0.00086209993 0.00063225079 0.00055565654 -407.73483 0 732606 -407.73483 -407.73483 5.8098174e-05 0.00039540175 3.2671257e-06 -0.00022437435 -407.73483 0 Loop time of 0.202178 on 1 procs for 398 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.728304765 -407.734833219 -407.734833219 Force two-norm initial, final = 1.50908 3.0001e-06 Force max component initial, final = 1.12644 6.96451e-07 Final line search alpha, max atom move = 1 6.96451e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15165 | 0.15165 | 0.15165 | 0.0 | 75.01 Neigh | 0.018375 | 0.018375 | 0.018375 | 0.0 | 9.09 Comm | 0.0087943 | 0.0087943 | 0.0087943 | 0.0 | 4.35 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.16 Other | | 0.02297 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732606 -407.6093 -407.6093 25.865765 -274.79979 -210.95982 563.35691 -407.6093 0 732700 -407.61221 -407.61221 0.70049302 3.853766 -1.2437967 -0.50849023 -407.61221 0 732800 -407.61225 -407.61225 -0.033706107 8.4395709 -7.0286362 -1.512053 -407.61225 0 732900 -407.61225 -407.61225 0.058461801 -0.034058168 0.31579249 -0.10634892 -407.61225 0 732968 -407.61225 -407.61225 0.12324099 0.058147692 0.22267606 0.0888992 -407.61225 0 Loop time of 0.182792 on 1 procs for 362 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.609297601 -407.61225478 -407.61225478 Force two-norm initial, final = 0.611727 0.000214936 Force max component initial, final = 0.483598 0.000191163 Final line search alpha, max atom move = 1 0.000191163 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13287 | 0.13287 | 0.13287 | 0.0 | 72.69 Neigh | 0.022257 | 0.022257 | 0.022257 | 0.0 | 12.18 Comm | 0.007894 | 0.007894 | 0.007894 | 0.0 | 4.32 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.04 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.15 Other | | 0.01943 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732968 -407.47646 -407.47646 -703.57523 -1818.0768 -314.24464 21.595774 -407.47646 0 733000 -407.47733 -407.47733 -2.2359968 9.959036 -18.640977 1.9739501 -407.47733 0 733100 -407.47734 -407.47734 -0.48705843 -0.40323831 -0.18993857 -0.8679984 -407.47734 0 733200 -407.47734 -407.47734 -0.93970078 -0.85873011 -0.8696526 -1.0907196 -407.47734 0 733300 -407.47734 -407.47734 0.016604154 0.03620175 0.0021540895 0.011456623 -407.47734 0 733400 -407.47734 -407.47734 -3.7705154e-08 8.7444189e-07 -5.1634763e-07 -4.7120972e-07 -407.47734 0 733500 -407.47734 -407.47734 5.9403766e-09 2.0762496e-08 -1.0002218e-09 -1.9411444e-09 -407.47734 0 733600 -407.47734 -407.47734 4.9403947e-10 2.9718428e-09 -4.3056121e-11 -1.4466683e-09 -407.47734 0 733658 -407.47734 -407.47734 -3.6325771e-09 -3.3845475e-09 -6.9996766e-09 -5.1350732e-10 -407.47734 0 Loop time of 0.306233 on 1 procs for 690 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.476459417 -407.477340137 -407.477340137 Force two-norm initial, final = 1.58475 7.78652e-12 Force max component initial, final = 1.56071 6.00444e-12 Final line search alpha, max atom move = 1 6.00444e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24769 | 0.24769 | 0.24769 | 0.0 | 80.88 Neigh | 0.0067806 | 0.0067806 | 0.0067806 | 0.0 | 2.21 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 4.05 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.04 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.19 Other | | 0.03865 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733658 -407.33725 -407.33725 -801.52104 -2084.1979 -339.55059 19.185387 -407.33725 0 733700 -407.33836 -407.33836 2.8620394 7.0447982 4.5768599 -3.0355399 -407.33836 0 733800 -407.33836 -407.33836 -1.5006639 -3.1664035 0.28190687 -1.6174951 -407.33836 0 733900 -407.33836 -407.33836 -0.046359547 -0.14612517 -0.15197858 0.15902511 -407.33836 0 734000 -407.33836 -407.33836 -0.016921909 0.010284866 -0.032982159 -0.028068434 -407.33836 0 734100 -407.33836 -407.33836 -0.0010296564 0.00039527582 -0.0049714961 0.0014872511 -407.33836 0 734200 -407.33836 -407.33836 -4.7305076e-05 -2.8312032e-05 -7.6579999e-05 -3.7023196e-05 -407.33836 0 734300 -407.33836 -407.33836 -5.4122926e-06 -6.2137488e-06 -4.8637564e-06 -5.1593727e-06 -407.33836 0 734400 -407.33836 -407.33836 -1.3339745e-07 2.2242459e-07 7.2019711e-08 -6.9463664e-07 -407.33836 0 734500 -407.33836 -407.33836 9.4323082e-09 1.6720658e-08 -2.7288023e-09 1.4305068e-08 -407.33836 0 734528 -407.33836 -407.33836 2.0343199e-09 1.7141069e-09 -8.6315458e-10 5.2520074e-09 -407.33836 0 Loop time of 0.412328 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.337247463 -407.338364194 -407.338364194 Force two-norm initial, final = 1.81266 5.0524e-12 Force max component initial, final = 1.78827 4.50241e-12 Final line search alpha, max atom move = 1 4.50241e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33058 | 0.33058 | 0.33058 | 0.0 | 80.18 Neigh | 0.01124 | 0.01124 | 0.01124 | 0.0 | 2.73 Comm | 0.016991 | 0.016991 | 0.016991 | 0.0 | 4.12 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.04 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.18 Other | | 0.05258 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734528 -407.33009 -407.33009 -4.4934017 -40.826539 -31.816719 59.163053 -407.33009 0 734600 -407.3301 -407.3301 -2.3104911 -3.0155018 0.27635526 -4.1923269 -407.3301 0 734700 -407.3301 -407.3301 0.027414927 0.023034675 0.023956419 0.035253686 -407.3301 0 734800 -407.3301 -407.3301 -0.011635525 -0.034225922 0.0063897083 -0.0070703604 -407.3301 0 734900 -407.3301 -407.3301 -0.0011875898 0.035663853 0.0078180451 -0.047044668 -407.3301 0 735000 -407.3301 -407.3301 -3.0349429e-07 -1.678829e-06 2.6223798e-09 7.6572372e-07 -407.3301 0 735100 -407.3301 -407.3301 -7.9351572e-09 8.2324619e-09 -3.4320352e-08 2.2824185e-09 -407.3301 0 735117 -407.3301 -407.3301 6.4594495e-09 1.801998e-08 9.9899719e-09 -8.6316036e-09 -407.3301 0 Loop time of 0.277172 on 1 procs for 589 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.330090006 -407.330103734 -407.330103734 Force two-norm initial, final = 0.0688983 1.95014e-11 Force max component initial, final = 0.0507344 1.54531e-11 Final line search alpha, max atom move = 1 1.54531e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2265 | 0.2265 | 0.2265 | 0.0 | 81.72 Neigh | 0.0019386 | 0.0019386 | 0.0019386 | 0.0 | 0.70 Comm | 0.011312 | 0.011312 | 0.011312 | 0.0 | 4.08 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.04 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.19 Other | | 0.03678 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 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 : 735117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735117 -407.19343 -407.19343 -518.01064 -1605.7282 -283.0454 334.74165 -407.19343 0 735200 -407.19478 -407.19478 8.1463114 18.617792 -5.47741 11.298552 -407.19478 0 735300 -407.19478 -407.19478 -0.15432558 -0.29562639 -0.64474877 0.47739843 -407.19478 0 735400 -407.19479 -407.19479 -0.023796824 0.00052200811 -0.035548016 -0.036364463 -407.19479 0 735500 -407.19479 -407.19479 -5.6158765e-05 -0.00030163014 0.00020993808 -7.6784236e-05 -407.19479 0 735600 -407.19479 -407.19479 -4.4864856e-08 -3.0025054e-07 -2.9986241e-07 4.6551838e-07 -407.19479 0 735700 -407.19479 -407.19479 -1.0026679e-08 5.2966093e-09 -1.6587555e-08 -1.878909e-08 -407.19479 0 735800 -407.19479 -407.19479 1.9694126e-09 -2.916954e-09 -3.0007137e-09 1.1825906e-08 -407.19479 0 735870 -407.19479 -407.19479 2.9480738e-11 6.1840344e-10 -7.2764393e-10 1.976827e-10 -407.19479 0 Loop time of 0.372521 on 1 procs for 753 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.193426449 -407.19478652 -407.19478652 Force two-norm initial, final = 1.43224 1.86679e-12 Force max component initial, final = 1.37697 6.23654e-13 Final line search alpha, max atom move = 1 6.23654e-13 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29789 | 0.29789 | 0.29789 | 0.0 | 79.97 Neigh | 0.011759 | 0.011759 | 0.011759 | 0.0 | 3.16 Comm | 0.015387 | 0.015387 | 0.015387 | 0.0 | 4.13 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.04 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.18 Other | | 0.0467 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735870 -407.06947 -407.06947 -213.65908 -1075.5237 -198.44468 632.99113 -407.06947 0 735900 -407.07155 -407.07155 7.2274607 10.586828 6.1544245 4.9411295 -407.07155 0 736000 -407.07168 -407.07168 20.87493 13.85272 54.940964 -6.1688932 -407.07168 0 736100 -407.07169 -407.07169 0.3012014 0.76439208 0.02698064 0.11223147 -407.07169 0 736200 -407.0717 -407.0717 -0.57643397 -0.0975842 -2.43056 0.79884232 -407.0717 0 736300 -407.0717 -407.0717 0.036970977 -0.068342863 0.21136309 -0.032107292 -407.0717 0 736400 -407.0717 -407.0717 0.012100614 0.0014695704 0.015740222 0.01909205 -407.0717 0 736500 -407.0717 -407.0717 0.00025742724 0.0011431302 -0.00080375249 0.00043290405 -407.0717 0 736600 -407.0717 -407.0717 1.440904e-08 -9.75093e-07 9.5488124e-07 6.3438875e-08 -407.0717 0 736700 -407.0717 -407.0717 1.6812787e-08 -6.6024879e-09 -4.0933942e-09 6.1134243e-08 -407.0717 0 736731 -407.0717 -407.0717 -6.6658803e-09 -7.3670993e-09 -6.2844556e-09 -6.3460861e-09 -407.0717 0 Loop time of 0.492158 on 1 procs for 861 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.069471268 -407.071695483 -407.071695483 Force two-norm initial, final = 1.0986 1.04902e-11 Force max component initial, final = 0.922002 6.31868e-12 Final line search alpha, max atom move = 1 6.31868e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38302 | 0.38302 | 0.38302 | 0.0 | 77.82 Neigh | 0.020092 | 0.020092 | 0.020092 | 0.0 | 4.08 Comm | 0.01991 | 0.01991 | 0.01991 | 0.0 | 4.05 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.04 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.18 Other | | 0.06806 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 736731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736731 -406.96464 -406.96464 8.1393799 -671.46392 -114.7624 810.64445 -406.96464 0 736800 -406.9676 -406.9676 129.56695 224.95025 66.038665 97.711926 -406.9676 0 736900 -406.96766 -406.96766 -1.3586659 -1.8322594 -1.0003988 -1.2433396 -406.96766 0 737000 -406.96766 -406.96766 -0.063560712 -0.031755275 -0.078650715 -0.080276147 -406.96766 0 737100 -406.96766 -406.96766 0.39532785 0.63032404 0.038187853 0.51747165 -406.96766 0 737200 -406.96766 -406.96766 0.020826271 0.0016253738 0.041153798 0.019699641 -406.96766 0 737300 -406.96766 -406.96766 0.0003694614 -0.0012230206 0.0015275295 0.00080387536 -406.96766 0 737312 -406.96766 -406.96766 0.0030131944 0.0032159433 -0.0010439323 0.0068675722 -406.96766 0 Loop time of 0.355601 on 1 procs for 581 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.964643036 -406.967662799 -406.967662799 Force two-norm initial, final = 0.934158 6.83977e-06 Force max component initial, final = 0.694879 5.88524e-06 Final line search alpha, max atom move = 1 5.88524e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28377 | 0.28377 | 0.28377 | 0.0 | 79.80 Neigh | 0.015342 | 0.015342 | 0.015342 | 0.0 | 4.31 Comm | 0.0131 | 0.0131 | 0.0131 | 0.0 | 3.68 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.04 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.17 Other | | 0.04265 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737312 -406.88278 -406.88278 132.15854 -408.09926 -49.664568 854.23945 -406.88278 0 737400 -406.88587 -406.88587 -5.2238709 -3.0713115 -11.156347 -1.4439539 -406.88587 0 737500 -406.88588 -406.88588 -1.2166236 -2.7591273 -0.12492477 -0.76581863 -406.88588 0 737600 -406.88588 -406.88588 -0.64338195 -1.698375 -0.75853742 0.52676656 -406.88588 0 737700 -406.88588 -406.88588 0.059510432 0.48294017 -0.36336352 0.058954647 -406.88588 0 737800 -406.88588 -406.88588 0.024133722 0.019463523 0.025974012 0.02696363 -406.88588 0 737900 -406.88588 -406.88588 -0.00064162066 -0.0027781525 -0.0016538865 0.002507177 -406.88588 0 738000 -406.88588 -406.88588 -6.7606418e-05 -0.00012800411 0.00013109497 -0.00020591011 -406.88588 0 738091 -406.88588 -406.88588 -1.4990498e-07 -7.2511318e-06 1.7709815e-06 5.0304353e-06 -406.88588 0 Loop time of 0.39007 on 1 procs for 779 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.882775277 -406.88588464 -406.88588464 Force two-norm initial, final = 0.843717 7.77717e-09 Force max component initial, final = 0.732326 6.21884e-09 Final line search alpha, max atom move = 1 6.21884e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30405 | 0.30405 | 0.30405 | 0.0 | 77.95 Neigh | 0.021875 | 0.021875 | 0.021875 | 0.0 | 5.61 Comm | 0.016278 | 0.016278 | 0.016278 | 0.0 | 4.17 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.20 Other | | 0.04695 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738091 -406.82276 -406.82276 184.53035 -211.22022 -11.227431 776.03871 -406.82276 0 738100 -406.82462 -406.82462 -14.611978 4.703519 5.6577522 -54.197206 -406.82462 0 738200 -406.82522 -406.82522 26.093712 1.3891609 51.995643 24.896333 -406.82522 0 738300 -406.82525 -406.82525 -0.2246585 -0.86743962 -0.42733788 0.62080199 -406.82525 0 738400 -406.82525 -406.82525 -0.35537566 -1.2228982 -1.6699285 1.8266997 -406.82525 0 738500 -406.82525 -406.82525 -0.0034764624 -0.0099343699 -0.0039425707 0.0034475534 -406.82525 0 738600 -406.82525 -406.82525 -0.0005326419 -0.0013140331 -0.00092987672 0.00064598417 -406.82525 0 738700 -406.82525 -406.82525 -6.2762122e-05 -6.0373708e-05 1.8835477e-05 -0.00014674814 -406.82525 0 738729 -406.82525 -406.82525 1.8154244e-05 2.0526352e-05 1.0493454e-05 2.3442925e-05 -406.82525 0 Loop time of 0.307955 on 1 procs for 638 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.822760068 -406.825246937 -406.825246937 Force two-norm initial, final = 0.71954 2.84405e-08 Force max component initial, final = 0.665412 2.00995e-08 Final line search alpha, max atom move = 1 2.00995e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23604 | 0.23604 | 0.23604 | 0.0 | 76.65 Neigh | 0.023639 | 0.023639 | 0.023639 | 0.0 | 7.68 Comm | 0.01272 | 0.01272 | 0.01272 | 0.0 | 4.13 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.06 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.17 Other | | 0.03486 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738729 -406.78104 -406.78104 182.60267 -87.77564 8.1887566 627.39489 -406.78104 0 738800 -406.78261 -406.78261 3.5638072 0.84037038 7.6458813 2.20517 -406.78261 0 738900 -406.78265 -406.78265 3.6265424 6.6420632 2.396968 1.840596 -406.78265 0 739000 -406.78265 -406.78265 -0.31285816 -0.018828855 -0.24098969 -0.67875594 -406.78265 0 739100 -406.78265 -406.78265 0.30276185 0.051126325 0.35280055 0.50435867 -406.78265 0 739121 -406.78265 -406.78265 0.065309528 0.038051589 0.086679383 0.071197612 -406.78265 0 Loop time of 0.19086 on 1 procs for 392 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.781040968 -406.782652045 -406.782652045 Force two-norm initial, final = 0.568148 0.000102956 Force max component initial, final = 0.53807 7.43506e-05 Final line search alpha, max atom move = 1 7.43506e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14625 | 0.14625 | 0.14625 | 0.0 | 76.63 Neigh | 0.014793 | 0.014793 | 0.014793 | 0.0 | 7.75 Comm | 0.0080454 | 0.0080454 | 0.0080454 | 0.0 | 4.22 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.04 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.18 Other | | 0.02137 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739121 -406.75479 -406.75479 137.66041 -30.857979 12.750521 431.08869 -406.75479 0 739200 -406.75556 -406.75556 -5.584122 -5.3920826 -4.4423996 -6.9178839 -406.75556 0 739300 -406.75558 -406.75558 3.6331851 6.7122051 3.5210156 0.66633453 -406.75558 0 739400 -406.75559 -406.75559 0.2099568 0.19204139 0.45823859 -0.020409579 -406.75559 0 739500 -406.75559 -406.75559 -0.49958502 -0.32583902 -0.32914208 -0.84377394 -406.75559 0 739600 -406.75559 -406.75559 -0.12688996 -0.245858 -0.020716563 -0.11409532 -406.75559 0 739700 -406.75559 -406.75559 -0.12961663 -0.10679983 -0.18083411 -0.10121596 -406.75559 0 739800 -406.75559 -406.75559 -0.0834335 -0.14322497 -0.10948639 0.0024108652 -406.75559 0 739900 -406.75559 -406.75559 0.00021602806 0.04149985 0.060255194 -0.10110696 -406.75559 0 740000 -406.75559 -406.75559 0.013850831 0.011233778 0.01508473 0.015233985 -406.75559 0 740100 -406.75559 -406.75559 -2.6924584e-07 -0.00028588822 6.3603902e-05 0.00022147658 -406.75559 0 740200 -406.75559 -406.75559 -2.5460515e-07 2.7613322e-05 -3.2051063e-05 3.6739252e-06 -406.75559 0 740298 -406.75559 -406.75559 -5.4531523e-08 -3.4987381e-08 1.7845496e-08 -1.4645268e-07 -406.75559 0 Loop time of 0.564554 on 1 procs for 1177 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.754788482 -406.755585741 -406.755585741 Force two-norm initial, final = 0.388799 1.3401e-10 Force max component initial, final = 0.369781 1.25624e-10 Final line search alpha, max atom move = 1 1.25624e-10 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45145 | 0.45145 | 0.45145 | 0.0 | 79.97 Neigh | 0.018677 | 0.018677 | 0.018677 | 0.0 | 3.31 Comm | 0.022951 | 0.022951 | 0.022951 | 0.0 | 4.07 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.04 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.18 Other | | 0.07025 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740298 -406.74267 -406.74267 67.382802 -11.217098 7.0537324 206.31177 -406.74267 0 740300 -406.74268 -406.74268 -10.151143 10.514788 10.319392 -51.287607 -406.74268 0 740400 -406.7429 -406.7429 2.7010595 7.8684932 -1.731159 1.9658444 -406.7429 0 740500 -406.7429 -406.7429 -1.2307979 -4.4582626 6.3328476 -5.5669785 -406.7429 0 740600 -406.7429 -406.7429 -0.093654237 0.22388041 -0.94523527 0.44039215 -406.7429 0 740700 -406.7429 -406.7429 -0.010507175 -0.034768465 0.033221355 -0.029974415 -406.7429 0 740800 -406.7429 -406.7429 0.0043479652 0.0027872163 0.0030822256 0.0071744536 -406.7429 0 740807 -406.7429 -406.7429 -0.00020399807 0.0061034359 -0.0074021191 0.00068668902 -406.7429 0 Loop time of 0.238942 on 1 procs for 509 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.742670515 -406.742904587 -406.742904587 Force two-norm initial, final = 0.188195 8.93509e-06 Force max component initial, final = 0.176995 6.35067e-06 Final line search alpha, max atom move = 1 6.35067e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18753 | 0.18753 | 0.18753 | 0.0 | 78.48 Neigh | 0.012391 | 0.012391 | 0.012391 | 0.0 | 5.19 Comm | 0.0097685 | 0.0097685 | 0.0097685 | 0.0 | 4.09 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.04 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.18 Other | | 0.02873 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740807 -406.74422 -406.74422 -7.2487231 1.0038189 -0.78999239 -21.959996 -406.74422 0 740900 -406.74428 -406.74428 0.38571841 -0.033977091 -0.46427612 1.6554084 -406.74428 0 741000 -406.74429 -406.74429 0.85912901 2.0069836 0.070773427 0.49962995 -406.74429 0 741100 -406.74429 -406.74429 0.86449447 1.3313864 1.2367114 0.02538562 -406.74429 0 741200 -406.74429 -406.74429 0.089182367 -0.4904014 0.12861999 0.62932851 -406.74429 0 741300 -406.74429 -406.74429 0.0062243017 0.035427302 -0.10231721 0.085562811 -406.74429 0 741400 -406.74429 -406.74429 -0.0030967271 -0.035032816 -0.018741658 0.044484292 -406.74429 0 741500 -406.74429 -406.74429 -0.00024989587 -0.0021265029 0.0014011113 -2.4295991e-05 -406.74429 0 741600 -406.74429 -406.74429 1.8310071e-08 -3.3612823e-08 1.9062035e-08 6.9481001e-08 -406.74429 0 741677 -406.74429 -406.74429 1.5593526e-09 2.2451899e-09 1.4016383e-09 1.0312297e-09 -406.74429 0 Loop time of 0.373261 on 1 procs for 870 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.744221126 -406.744287057 -406.744287057 Force two-norm initial, final = 0.038121 3.60068e-12 Force max component initial, final = 0.0188408 1.92626e-12 Final line search alpha, max atom move = 1 1.92626e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30989 | 0.30989 | 0.30989 | 0.0 | 83.02 Neigh | 0.0031886 | 0.0031886 | 0.0031886 | 0.0 | 0.85 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 3.83 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.04 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.17 Other | | 0.04511 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 741677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741677 -406.75945 -406.75945 -81.415528 12.022301 -8.67186 -247.59703 -406.75945 0 741700 -406.75973 -406.75973 -13.112223 -16.617218 -14.613764 -8.1056872 -406.75973 0 741800 -406.75976 -406.75976 -1.0149882 -4.6852872 2.3981695 -0.75784704 -406.75976 0 741900 -406.75976 -406.75976 0.88461727 0.68882467 1.2487324 0.7162947 -406.75976 0 742000 -406.75976 -406.75976 0.49502526 0.88794303 0.39553438 0.20159836 -406.75976 0 742100 -406.75976 -406.75976 4.455297 -0.088868413 8.8715995 4.5831599 -406.75976 0 742200 -406.75976 -406.75976 0.82762372 1.0260764 0.81917992 0.6376148 -406.75976 0 742300 -406.75976 -406.75976 0.021619561 0.034750878 0.0012677829 0.028840022 -406.75976 0 742400 -406.75976 -406.75976 -0.11106709 -0.029612305 0.028175603 -0.33176456 -406.75976 0 742500 -406.75976 -406.75976 -0.0012081394 -0.00065508496 -0.0061324767 0.0031631435 -406.75976 0 742600 -406.75976 -406.75976 0.0048121011 0.0065448695 0.0055141535 0.0023772803 -406.75976 0 742700 -406.75976 -406.75976 -0.00028311464 0.0015615899 -0.00069572621 -0.0017152076 -406.75976 0 742800 -406.75976 -406.75976 -2.3303085e-05 -3.1490392e-05 -1.4807664e-05 -2.3611199e-05 -406.75976 0 742900 -406.75976 -406.75976 -3.2220259e-08 2.2553304e-07 8.5951206e-09 -3.3078894e-07 -406.75976 0 743000 -406.75976 -406.75976 -3.1845866e-09 -1.0496527e-08 6.2170667e-10 3.2106089e-10 -406.75976 0 743076 -406.75976 -406.75976 2.2957942e-09 1.9905043e-09 2.9737483e-09 1.92313e-09 -406.75976 0 Loop time of 0.627442 on 1 procs for 1399 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.759450879 -406.759763353 -406.759763353 Force two-norm initial, final = 0.224564 4.24214e-12 Force max component initial, final = 0.212426 2.55114e-12 Final line search alpha, max atom move = 1 2.55114e-12 Iterations, force evaluations = 1399 2798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50959 | 0.50959 | 0.50959 | 0.0 | 81.22 Neigh | 0.015273 | 0.015273 | 0.015273 | 0.0 | 2.43 Comm | 0.025293 | 0.025293 | 0.025293 | 0.0 | 4.03 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.05 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.18 Other | | 0.07587 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743076 -406.78885 -406.78885 -143.61965 37.497324 -11.737034 -456.61926 -406.78885 0 743100 -406.78969 -406.78969 -28.530754 -35.906728 -54.341343 4.6558075 -406.78969 0 743200 -406.78976 -406.78976 -0.84362989 0.4256032 1.8369203 -4.7934131 -406.78976 0 743300 -406.78977 -406.78977 0.52497765 0.55099241 0.44279527 0.58114527 -406.78977 0 743400 -406.78977 -406.78977 -0.15989639 -0.15434137 0.074625653 -0.39997346 -406.78977 0 743500 -406.78977 -406.78977 -0.056331776 -0.02831511 -0.056858436 -0.083821784 -406.78977 0 743600 -406.78977 -406.78977 -0.00016692409 -0.00012345759 -0.0011110515 0.00073373679 -406.78977 0 743700 -406.78977 -406.78977 -3.6345422e-05 -1.7664211e-05 -5.9918186e-05 -3.145387e-05 -406.78977 0 743800 -406.78977 -406.78977 -2.1912679e-09 -1.865061e-07 -1.6198043e-07 3.4191272e-07 -406.78977 0 743885 -406.78977 -406.78977 7.7071966e-10 -3.0998752e-09 -5.7884591e-09 1.1200493e-08 -406.78977 0 Loop time of 0.359995 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.788851196 -406.789766223 -406.789766223 Force two-norm initial, final = 0.41157 1.97342e-11 Force max component initial, final = 0.391726 9.60882e-12 Final line search alpha, max atom move = 1 9.60882e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28699 | 0.28699 | 0.28699 | 0.0 | 79.72 Neigh | 0.015617 | 0.015617 | 0.015617 | 0.0 | 4.34 Comm | 0.014468 | 0.014468 | 0.014468 | 0.0 | 4.02 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.18 Other | | 0.04213 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743885 -406.83398 -406.83398 -169.89926 113.89159 -1.6302696 -621.95909 -406.83398 0 743900 -406.83543 -406.83543 -67.766033 -64.541473 -75.13078 -63.625846 -406.83543 0 744000 -406.83566 -406.83566 2.4634038 1.5539196 0.064913469 5.7713783 -406.83566 0 744100 -406.83568 -406.83568 -0.30824978 -0.24875773 0.096967677 -0.7729593 -406.83568 0 744200 -406.83568 -406.83568 0.0037818698 0.044383895 -0.022452699 -0.010585586 -406.83568 0 744300 -406.83568 -406.83568 -0.0029946478 -0.0028264441 -0.0031259512 -0.0030315483 -406.83568 0 744400 -406.83568 -406.83568 -2.8633011e-05 -2.9066669e-05 -2.6987627e-05 -2.9844736e-05 -406.83568 0 744500 -406.83568 -406.83568 -2.4806749e-08 -6.8450453e-08 -2.3310853e-08 1.7341059e-08 -406.83568 0 744540 -406.83568 -406.83568 8.6988619e-10 -1.2803221e-09 1.3328384e-09 2.5571422e-09 -406.83568 0 Loop time of 0.290863 on 1 procs for 655 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.833984583 -406.835675386 -406.835675386 Force two-norm initial, final = 0.566306 3.69296e-12 Force max component initial, final = 0.533489 2.19349e-12 Final line search alpha, max atom move = 1 2.19349e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22954 | 0.22954 | 0.22954 | 0.0 | 78.92 Neigh | 0.015815 | 0.015815 | 0.015815 | 0.0 | 5.44 Comm | 0.011758 | 0.011758 | 0.011758 | 0.0 | 4.04 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.17 Other | | 0.03316 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744540 -406.89779 -406.89779 -152.98799 257.43624 22.392282 -738.7925 -406.89779 0 744600 -406.90021 -406.90021 14.865822 39.843939 23.164919 -18.411392 -406.90021 0 744700 -406.90027 -406.90027 1.1688981 1.2821187 0.760948 1.4636275 -406.90027 0 744800 -406.90028 -406.90028 -0.17927885 0.11213268 0.39329957 -1.0432688 -406.90028 0 744900 -406.90028 -406.90028 0.34034821 1.1921968 -0.13857678 -0.032575349 -406.90028 0 745000 -406.90028 -406.90028 0.020539341 0.01056769 -0.006840455 0.057890787 -406.90028 0 745100 -406.90028 -406.90028 -0.10793945 -0.10881284 -0.10311541 -0.11189009 -406.90028 0 745200 -406.90028 -406.90028 0.016701501 0.021554071 0.022311487 0.0062389457 -406.90028 0 745300 -406.90028 -406.90028 -4.3262951e-05 -0.0075868759 -0.00080835039 0.0082654375 -406.90028 0 745400 -406.90028 -406.90028 -3.0398961e-06 -3.5667179e-06 -4.4026761e-06 -1.1502944e-06 -406.90028 0 745500 -406.90028 -406.90028 3.0955977e-09 -3.3312991e-08 6.7958408e-08 -2.5358624e-08 -406.90028 0 745600 -406.90028 -406.90028 7.326947e-09 3.4400862e-09 2.6992372e-08 -8.4516177e-09 -406.90028 0 745640 -406.90028 -406.90028 -5.7743558e-09 -5.5757417e-09 -1.0588983e-08 -1.158343e-09 -406.90028 0 Loop time of 0.479246 on 1 procs for 1100 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.897794381 -406.900275627 -406.900275627 Force two-norm initial, final = 0.698613 1.0395e-11 Force max component initial, final = 0.633582 9.07953e-12 Final line search alpha, max atom move = 1 9.07953e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38609 | 0.38609 | 0.38609 | 0.0 | 80.56 Neigh | 0.016628 | 0.016628 | 0.016628 | 0.0 | 3.47 Comm | 0.019109 | 0.019109 | 0.019109 | 0.0 | 3.99 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.18 Other | | 0.05641 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745640 -406.9835 -406.9835 -90.729381 463.04357 61.697306 -796.92902 -406.9835 0 745700 -406.98639 -406.98639 -5.1273254 -8.3776431 -7.1716482 0.16731497 -406.98639 0 745800 -406.98649 -406.98649 -1.6323515 -0.41753839 -1.1974332 -3.2820828 -406.98649 0 745900 -406.98649 -406.98649 0.246824 -0.34471349 1.0247502 0.060435307 -406.98649 0 746000 -406.98649 -406.98649 -0.17133192 -0.1668572 -0.17792249 -0.16921605 -406.98649 0 746100 -406.98649 -406.98649 0.10217052 0.096009636 0.16512445 0.045377466 -406.98649 0 746200 -406.98649 -406.98649 -0.0053664655 -0.032178892 0.0059315975 0.010147898 -406.98649 0 746300 -406.98649 -406.98649 0.024381746 0.036577313 0.010694636 0.025873288 -406.98649 0 746400 -406.98649 -406.98649 2.729224e-06 3.4097009e-05 8.2486334e-05 -0.00010839567 -406.98649 0 746467 -406.98649 -406.98649 -1.8513867e-07 1.7167955e-06 -1.8924712e-06 -3.7974033e-07 -406.98649 0 Loop time of 0.371845 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.983496356 -406.986491328 -406.986491328 Force two-norm initial, final = 0.819355 2.31696e-09 Force max component initial, final = 0.683297 1.62244e-09 Final line search alpha, max atom move = 1 1.62244e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29695 | 0.29695 | 0.29695 | 0.0 | 79.86 Neigh | 0.016072 | 0.016072 | 0.016072 | 0.0 | 4.32 Comm | 0.014852 | 0.014852 | 0.014852 | 0.0 | 3.99 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.04 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.17 Other | | 0.04319 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746467 -407.09196 -407.09196 31.031139 731.61191 125.67064 -764.18913 -407.09196 0 746500 -407.09464 -407.09464 -27.766535 -30.702645 18.909066 -71.506027 -407.09464 0 746600 -407.09483 -407.09483 -14.981218 16.650078 -24.551328 -37.042403 -407.09483 0 746700 -407.09483 -407.09483 0.21713045 1.0850818 5.7201278 -6.1538182 -407.09483 0 746800 -407.09483 -407.09483 -0.34631764 -0.52165174 -0.16531347 -0.35198771 -407.09483 0 746900 -407.09483 -407.09483 -0.016399056 -0.010986851 -0.020739708 -0.017470609 -407.09483 0 747000 -407.09483 -407.09483 1.1551683e-06 0.00026426836 -0.00019766866 -6.3134197e-05 -407.09483 0 747100 -407.09483 -407.09483 3.0448862e-07 1.9472403e-07 3.9901022e-07 3.1973159e-07 -407.09483 0 747119 -407.09483 -407.09483 -1.3700837e-08 4.9127426e-10 -2.3307499e-08 -1.8286287e-08 -407.09483 0 Loop time of 0.29532 on 1 procs for 652 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.091959289 -407.094831929 -407.094831929 Force two-norm initial, final = 0.93558 2.83343e-11 Force max component initial, final = 0.655107 1.99806e-11 Final line search alpha, max atom move = 1 1.99806e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23458 | 0.23458 | 0.23458 | 0.0 | 79.43 Neigh | 0.014381 | 0.014381 | 0.014381 | 0.0 | 4.87 Comm | 0.011717 | 0.011717 | 0.011717 | 0.0 | 3.97 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.04 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.18 Other | | 0.03399 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747119 -407.21929 -407.21929 253.21062 1156.2461 209.19427 -605.80846 -407.21929 0 747200 -407.22137 -407.22137 4.3564487 -3.0003018 5.8739128 10.195735 -407.22137 0 747300 -407.2214 -407.2214 0.38391547 -2.7638733 3.9407401 -0.02512036 -407.2214 0 747400 -407.22141 -407.22141 -8.2270641 -14.290299 -0.91082659 -9.4800671 -407.22141 0 747500 -407.22141 -407.22141 -0.15973908 -0.26220741 -0.16399544 -0.053014383 -407.22141 0 747600 -407.22141 -407.22141 -0.3653006 -0.57123278 -0.45963206 -0.06503697 -407.22141 0 747700 -407.22141 -407.22141 -0.12208096 -0.16147002 -0.18371997 -0.021052881 -407.22141 0 747800 -407.22141 -407.22141 -0.1174067 -0.13448058 -0.17779502 -0.039944504 -407.22141 0 747900 -407.22141 -407.22141 -0.0064181091 -0.0079832393 0.0051313249 -0.016402413 -407.22141 0 748000 -407.22141 -407.22141 0.0019188673 0.0033120809 0.0013027268 0.0011417943 -407.22141 0 748100 -407.22141 -407.22141 3.7262242e-05 3.4610339e-06 2.7329466e-05 8.0996227e-05 -407.22141 0 748200 -407.22141 -407.22141 -4.1662282e-06 -4.3951585e-06 -3.6966157e-06 -4.4069103e-06 -407.22141 0 748300 -407.22141 -407.22141 2.1494047e-08 1.2198255e-08 6.3490925e-08 -1.1207039e-08 -407.22141 0 748318 -407.22141 -407.22141 4.7855838e-09 -1.6177111e-10 5.7447469e-09 8.7737756e-09 -407.22141 0 Loop time of 0.527072 on 1 procs for 1199 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.219293755 -407.221407985 -407.221407985 Force two-norm initial, final = 1.14512 1.07263e-11 Force max component initial, final = 0.991115 7.5245e-12 Final line search alpha, max atom move = 1 7.5245e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41257 | 0.41257 | 0.41257 | 0.0 | 78.27 Neigh | 0.028105 | 0.028105 | 0.028105 | 0.0 | 5.33 Comm | 0.022264 | 0.022264 | 0.022264 | 0.0 | 4.22 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.04 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.18 Other | | 0.063 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748318 -407.35766 -407.35766 552.96948 1711.1076 295.57752 -347.77669 -407.35766 0 748400 -407.35902 -407.35902 -2.6357864 7.4164392 -4.5724725 -10.751326 -407.35902 0 748500 -407.35904 -407.35904 -1.2552031 9.672576 -7.3983823 -6.0398029 -407.35904 0 748591 -407.35904 -407.35904 -0.06521881 -0.10255975 -0.02603532 -0.067061356 -407.35904 0 Loop time of 0.138418 on 1 procs for 273 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.357661936 -407.359043395 -407.359043395 Force two-norm initial, final = 1.52163 0.000140409 Force max component initial, final = 1.46688 8.78684e-05 Final line search alpha, max atom move = 1 8.78684e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098212 | 0.098212 | 0.098212 | 0.0 | 70.95 Neigh | 0.018955 | 0.018955 | 0.018955 | 0.0 | 13.69 Comm | 0.0062807 | 0.0062807 | 0.0062807 | 0.0 | 4.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.16 Other | | 0.01472 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748591 -407.49955 -407.49955 839.10386 2215.053 365.53949 -63.280907 -407.49955 0 748600 -407.50076 -407.50076 -28.22156 -2.6120867 2.3299234 -84.382516 -407.50076 0 748700 -407.5008 -407.5008 -3.5382838 4.8631045 -5.1248399 -10.353116 -407.5008 0 748800 -407.50081 -407.50081 -1.3124794 4.9960151 -11.123775 2.1903213 -407.50081 0 748900 -407.50081 -407.50081 0.44021225 0.5915909 0.53575492 0.19329095 -407.50081 0 749000 -407.50081 -407.50081 0.031316709 0.071793074 0.040421366 -0.018264313 -407.50081 0 749100 -407.50081 -407.50081 0.016015933 0.0026612258 0.021163761 0.024222813 -407.50081 0 749200 -407.50081 -407.50081 0.00045244091 0.00021563829 0.00031496709 0.00082671737 -407.50081 0 749300 -407.50081 -407.50081 5.3266827e-07 -5.8998054e-05 9.11985e-05 -3.060244e-05 -407.50081 0 749400 -407.50081 -407.50081 2.9530935e-09 6.3814159e-09 4.8926851e-09 -2.4148206e-09 -407.50081 0 749500 -407.50081 -407.50081 -1.0666342e-09 1.2503992e-09 4.3972287e-10 -4.8900246e-09 -407.50081 0 749539 -407.50081 -407.50081 1.169704e-09 1.311276e-09 9.4863561e-10 1.2492004e-09 -407.50081 0 Loop time of 0.439746 on 1 procs for 948 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.499550902 -407.500805733 -407.500805733 Force two-norm initial, final = 1.92655 2.40081e-12 Force max component initial, final = 1.89955 1.12379e-12 Final line search alpha, max atom move = 1 1.12379e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35446 | 0.35446 | 0.35446 | 0.0 | 80.61 Neigh | 0.011092 | 0.011092 | 0.011092 | 0.0 | 2.52 Comm | 0.018078 | 0.018078 | 0.018078 | 0.0 | 4.11 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.04 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.20 Other | | 0.05506 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749539 -407.63836 -407.63836 610.37309 1686.9974 328.89285 -184.77102 -407.63836 0 749600 -407.63955 -407.63955 1.4956472 0.75598985 22.358795 -18.627843 -407.63955 0 749700 -407.63958 -407.63958 1.645767 1.1063823 2.0655407 1.7653781 -407.63958 0 749800 -407.63958 -407.63958 -0.21050428 -0.23755728 -0.35269185 -0.041263707 -407.63958 0 749900 -407.63958 -407.63958 -0.018732865 0.57529168 0.11495121 -0.74644148 -407.63958 0 750000 -407.63958 -407.63958 -7.565738e-06 0.00043068078 0.00019209988 -0.00064547787 -407.63958 0 750042 -407.63958 -407.63958 -3.6917804e-05 -1.4231971e-05 -8.7695407e-06 -8.77519e-05 -407.63958 0 Loop time of 0.236088 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.638363525 -407.639581562 -407.639581562 Force two-norm initial, final = 1.48583 9.689e-08 Force max component initial, final = 1.44755 7.53542e-08 Final line search alpha, max atom move = 1 7.53542e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18351 | 0.18351 | 0.18351 | 0.0 | 77.73 Neigh | 0.015321 | 0.015321 | 0.015321 | 0.0 | 6.49 Comm | 0.0097687 | 0.0097687 | 0.0097687 | 0.0 | 4.14 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.05 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.15 Other | | 0.02701 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750042 -407.76429 -407.76429 -287.10649 -182.4959 181.50441 -860.32798 -407.76429 0 750100 -407.76935 -407.76935 6.7801728 -0.8482254 6.4852534 14.70349 -407.76935 0 750200 -407.76951 -407.76951 5.4288595 15.369598 -4.809376 5.7263561 -407.76951 0 750300 -407.76955 -407.76955 -1.8506767 -3.8435841 1.151515 -2.8599611 -407.76955 0 750400 -407.76955 -407.76955 0.0050663181 -0.032988108 0.030319423 0.017867639 -407.76955 0 750500 -407.76955 -407.76955 0.00118917 -0.0034788192 0.002413468 0.0046328611 -407.76955 0 750600 -407.76955 -407.76955 6.2162276e-05 0.00022612168 0.00022512542 -0.00026476027 -407.76955 0 750700 -407.76955 -407.76955 -1.3797239e-07 -3.2771117e-08 9.4411257e-08 -4.7555731e-07 -407.76955 0 750749 -407.76955 -407.76955 -4.6922577e-08 6.2089105e-07 6.1842608e-08 -8.2350139e-07 -407.76955 0 Loop time of 0.376814 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.76429353 -407.769546165 -407.769546165 Force two-norm initial, final = 0.81887 9.05621e-10 Force max component initial, final = 0.738525 7.07045e-10 Final line search alpha, max atom move = 1 7.07045e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.291 | 0.291 | 0.291 | 0.0 | 77.23 Neigh | 0.022967 | 0.022967 | 0.022967 | 0.0 | 6.09 Comm | 0.015636 | 0.015636 | 0.015636 | 0.0 | 4.15 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.04 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.18 Other | | 0.04639 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750749 -407.87763 -407.87763 -999.84698 -1724.8854 91.719859 -1366.3753 -407.87763 0 750800 -407.88724 -407.88724 0.61061019 69.808317 -16.338953 -51.637534 -407.88724 0 750900 -407.88764 -407.88764 -8.7936015 1.3346845 -15.686478 -12.029011 -407.88764 0 751000 -407.88764 -407.88764 -0.022013276 1.7333306 -0.27460536 -1.5247651 -407.88764 0 751100 -407.88764 -407.88764 -0.94089693 -0.43561889 -1.0413041 -1.3457678 -407.88764 0 751200 -407.88764 -407.88764 0.041855945 -0.34838029 0.47493509 -0.00098696546 -407.88764 0 751236 -407.88764 -407.88764 -0.034336879 -0.14669244 0.0085488895 0.035132919 -407.88764 0 Loop time of 0.261359 on 1 procs for 487 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 = -407.877631094 -407.887641479 -407.887641479 Force two-norm initial, final = 1.92759 0.000130662 Force max component initial, final = 1.48036 0.000125902 Final line search alpha, max atom move = 1 0.000125902 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19713 | 0.19713 | 0.19713 | 0.0 | 75.42 Neigh | 0.020909 | 0.020909 | 0.020909 | 0.0 | 8.00 Comm | 0.011137 | 0.011137 | 0.011137 | 0.0 | 4.26 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.17 Other | | 0.03166 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751236 -407.97745 -407.97745 -1012.2504 -1903.5051 130.52059 -1263.7668 -407.97745 0 751300 -407.98609 -407.98609 7.7000228 12.501242 7.7281523 2.8706745 -407.98609 0 751400 -407.98634 -407.98634 1.569829 -0.62753328 2.5937407 2.7432794 -407.98634 0 751500 -407.98634 -407.98634 -0.077526667 -3.653862 2.6186276 0.80265442 -407.98634 0 751600 -407.98634 -407.98634 0.17588249 0.33176781 0.33302448 -0.13714481 -407.98634 0 751700 -407.98634 -407.98634 0.0018101361 0.0078887006 -0.00085343172 -0.0016048605 -407.98634 0 751761 -407.98634 -407.98634 -2.8198277e-05 -9.1148389e-05 3.2367368e-05 -2.5813812e-05 -407.98634 0 Loop time of 0.27385 on 1 procs for 525 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.977448505 -407.986341677 -407.986341677 Force two-norm initial, final = 1.99497 1.20022e-07 Force max component initial, final = 1.63253 7.81879e-08 Final line search alpha, max atom move = 1 7.81879e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.204 | 0.204 | 0.204 | 0.0 | 74.49 Neigh | 0.025146 | 0.025146 | 0.025146 | 0.0 | 9.18 Comm | 0.011865 | 0.011865 | 0.011865 | 0.0 | 4.33 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.18 Other | | 0.03225 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751761 -408.04986 -408.04986 -745.78699 -1542.957 227.40551 -921.8095 -408.04986 0 751800 -408.0547 -408.0547 -10.391914 -7.3536633 -11.165098 -12.65698 -408.0547 0 751900 -408.0549 -408.0549 -9.3516306 -11.828403 -16.557118 0.33062991 -408.0549 0 752000 -408.05491 -408.05491 -1.884902 -8.74935 2.1776027 0.91704147 -408.05491 0 752100 -408.05491 -408.05491 0.43452681 0.15573772 0.4868379 0.66100483 -408.05491 0 752200 -408.05491 -408.05491 0.00017117941 0.0016093919 0.00083356165 -0.0019294153 -408.05491 0 752300 -408.05491 -408.05491 -0.00024272123 -0.00070545227 -0.00022512756 0.00020241614 -408.05491 0 752400 -408.05491 -408.05491 1.6508467e-06 2.1900974e-06 8.7972817e-07 1.8827144e-06 -408.05491 0 752500 -408.05491 -408.05491 6.0278762e-09 6.4832948e-09 -9.9746311e-09 2.1574965e-08 -408.05491 0 752600 -408.05491 -408.05491 3.9152599e-09 2.3892049e-09 4.3149249e-09 5.0416498e-09 -408.05491 0 752675 -408.05491 -408.05491 2.1868529e-10 2.33321e-10 -9.6551054e-11 5.1928591e-10 -408.05491 0 Loop time of 0.397194 on 1 procs for 914 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.049863994 -408.054913159 -408.054913159 Force two-norm initial, final = 1.57538 1.12444e-12 Force max component initial, final = 1.32243 4.44964e-13 Final line search alpha, max atom move = 1 4.44964e-13 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31213 | 0.31213 | 0.31213 | 0.0 | 78.58 Neigh | 0.020027 | 0.020027 | 0.020027 | 0.0 | 5.04 Comm | 0.016724 | 0.016724 | 0.016724 | 0.0 | 4.21 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.04 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.18 Other | | 0.04744 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752675 -408.0885 -408.0885 -403.92658 -1050.0195 343.86834 -505.62863 -408.0885 0 752700 -408.09029 -408.09029 -42.780133 35.137947 -30.157138 -133.32121 -408.09029 0 752800 -408.09043 -408.09043 -1.5924345 -0.52363514 -2.873618 -1.3800505 -408.09043 0 752900 -408.09044 -408.09044 -0.33997215 -2.0434962 0.26324897 0.76033075 -408.09044 0 753000 -408.09044 -408.09044 0.34156638 0.39501542 0.19309731 0.43658641 -408.09044 0 753100 -408.09044 -408.09044 0.19210567 0.2096241 0.031518367 0.33517454 -408.09044 0 753200 -408.09044 -408.09044 0.0032297204 0.0046660438 0.0076297296 -0.0026066121 -408.09044 0 753300 -408.09044 -408.09044 0.011364265 0.0054796517 0.0098281291 0.018785013 -408.09044 0 753400 -408.09044 -408.09044 -0.0017325852 0.0033541471 -0.00059051362 -0.0079613891 -408.09044 0 753500 -408.09044 -408.09044 3.9271095e-08 4.1124118e-06 1.7138606e-06 -5.7084592e-06 -408.09044 0 753581 -408.09044 -408.09044 -1.4547343e-09 -5.8934189e-09 2.5796052e-09 -1.0503891e-09 -408.09044 0 Loop time of 0.387757 on 1 procs for 906 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.088503021 -408.090443006 -408.090443006 Force two-norm initial, final = 1.05276 6.9971e-12 Force max component initial, final = 0.899512 5.05043e-12 Final line search alpha, max atom move = 1 5.05043e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31031 | 0.31031 | 0.31031 | 0.0 | 80.03 Neigh | 0.01293 | 0.01293 | 0.01293 | 0.0 | 3.33 Comm | 0.016075 | 0.016075 | 0.016075 | 0.0 | 4.15 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.18 Other | | 0.04761 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753581 -408.0953 -408.0953 -33.768823 -548.36624 480.57187 -33.512101 -408.0953 0 753600 -408.0958 -408.0958 -12.991187 -33.231419 -48.101799 42.359658 -408.0958 0 753700 -408.09585 -408.09585 -1.0354046 -0.34243887 3.8284059 -6.5921809 -408.09585 0 753800 -408.09586 -408.09586 0.06579455 -0.18452594 0.13896055 0.24294904 -408.09586 0 753900 -408.09586 -408.09586 -0.2481531 -0.12256402 -0.15799401 -0.46390126 -408.09586 0 754000 -408.09586 -408.09586 0.047068291 0.080039002 0.31579413 -0.25462826 -408.09586 0 754100 -408.09586 -408.09586 0.16959063 0.29808796 0.27537653 -0.064692605 -408.09586 0 754200 -408.09586 -408.09586 -0.083360415 -0.094590292 -0.086922353 -0.068568599 -408.09586 0 754300 -408.09586 -408.09586 -0.043709388 -0.039499178 -0.028562397 -0.063066587 -408.09586 0 754400 -408.09586 -408.09586 -3.2689141e-05 -0.00018666172 -0.00061171524 0.00070030954 -408.09586 0 754431 -408.09586 -408.09586 2.9790753e-07 -2.7698586e-05 -4.0420281e-05 6.9012589e-05 -408.09586 0 Loop time of 0.400233 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.095297805 -408.095861849 -408.095861849 Force two-norm initial, final = 0.629586 7.55855e-08 Force max component initial, final = 0.469645 5.9105e-08 Final line search alpha, max atom move = 1 5.9105e-08 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31792 | 0.31792 | 0.31792 | 0.0 | 79.43 Neigh | 0.013757 | 0.013757 | 0.013757 | 0.0 | 3.44 Comm | 0.017055 | 0.017055 | 0.017055 | 0.0 | 4.26 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.04 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.19 Other | | 0.05055 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754431 -408.07521 -408.07521 236.22098 -239.83927 632.17552 316.3267 -408.07521 0 754500 -408.07582 -408.07582 -4.4248534 0.3540046 -7.6488441 -5.9797208 -408.07582 0 754600 -408.07584 -408.07584 0.60598261 0.34698036 0.11374154 1.3572259 -408.07584 0 754700 -408.07584 -408.07584 0.079092042 0.42023748 -0.24829189 0.065330535 -408.07584 0 754800 -408.07584 -408.07584 -0.00014119171 -0.0041433074 -0.00082195014 0.0045416824 -408.07584 0 754900 -408.07584 -408.07584 -9.0982746e-08 -3.1961106e-07 -4.8107501e-07 5.2773783e-07 -408.07584 0 755000 -408.07584 -408.07584 1.1670641e-08 2.1680062e-08 1.4709749e-08 -1.3778876e-09 -408.07584 0 755009 -408.07584 -408.07584 -5.9108501e-09 -9.3922568e-09 -9.327094e-09 9.8680043e-10 -408.07584 0 Loop time of 0.249768 on 1 procs for 578 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.075213304 -408.075838136 -408.075838136 Force two-norm initial, final = 0.645246 1.19824e-11 Force max component initial, final = 0.541416 8.04761e-12 Final line search alpha, max atom move = 1 8.04761e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19693 | 0.19693 | 0.19693 | 0.0 | 78.84 Neigh | 0.0081732 | 0.0081732 | 0.0081732 | 0.0 | 3.27 Comm | 0.011084 | 0.011084 | 0.011084 | 0.0 | 4.44 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.05 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.21 Other | | 0.03295 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 755009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755009 -408.03247 -408.03247 408.83039 -114.79788 797.17683 544.11222 -408.03247 0 755100 -408.0338 -408.0338 -10.695031 -2.4863123 13.106942 -42.705723 -408.0338 0 755200 -408.0338 -408.0338 0.98031828 2.1144249 -2.1787568 3.0052868 -408.0338 0 755300 -408.0338 -408.0338 0.5697105 1.1087998 0.57786976 0.022461939 -408.0338 0 755400 -408.0338 -408.0338 -0.014722404 -0.010683766 0.0045533782 -0.038036824 -408.0338 0 755477 -408.0338 -408.0338 -0.0027115029 -0.0037180683 0.00057516227 -0.0049916025 -408.0338 0 Loop time of 0.203995 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.03247316 -408.033802824 -408.033802824 Force two-norm initial, final = 0.843785 5.99986e-06 Force max component initial, final = 0.682837 4.27618e-06 Final line search alpha, max atom move = 1 4.27618e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1576 | 0.1576 | 0.1576 | 0.0 | 77.26 Neigh | 0.012422 | 0.012422 | 0.012422 | 0.0 | 6.09 Comm | 0.0088491 | 0.0088491 | 0.0088491 | 0.0 | 4.34 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.18 Other | | 0.02469 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755477 -407.97082 -407.97082 585.3495 24.471324 978.83982 752.73736 -407.97082 0 755500 -407.97287 -407.97287 14.691575 18.430736 13.964611 11.679378 -407.97287 0 755600 -407.97309 -407.97309 3.3212152 -0.68991983 7.7772748 2.8762908 -407.97309 0 755700 -407.9731 -407.9731 -0.3959406 -0.28694652 -0.11802024 -0.78285503 -407.9731 0 755800 -407.9731 -407.9731 -0.16812974 -0.036797911 -0.46844766 0.00085634401 -407.9731 0 755900 -407.9731 -407.9731 0.024401295 0.017247486 0.029218961 0.026737438 -407.9731 0 756000 -407.9731 -407.9731 -0.00376774 -0.0019505096 0.0001630476 -0.0095157578 -407.9731 0 756100 -407.9731 -407.9731 -0.00014761657 -0.0003627804 -2.2018335e-05 -5.8050962e-05 -407.9731 0 756144 -407.9731 -407.9731 -2.7371848e-05 -7.451739e-05 7.4715629e-05 -8.2313782e-05 -407.9731 0 Loop time of 0.272787 on 1 procs for 667 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.970816372 -407.973095941 -407.973095941 Force two-norm initial, final = 1.07406 1.87742e-07 Force max component initial, final = 0.838666 7.05396e-08 Final line search alpha, max atom move = 1 7.05396e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21273 | 0.21273 | 0.21273 | 0.0 | 77.98 Neigh | 0.013422 | 0.013422 | 0.013422 | 0.0 | 4.92 Comm | 0.011918 | 0.011918 | 0.011918 | 0.0 | 4.37 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.04 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.18 Other | | 0.03414 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756144 -407.89597 -407.89597 690.6184 116.13752 1084.2409 871.47676 -407.89597 0 756200 -407.89895 -407.89895 -118.85363 -72.979156 -85.875716 -197.70601 -407.89895 0 756300 -407.89903 -407.89903 -0.14668056 -0.074456697 0.25795769 -0.62354266 -407.89903 0 756400 -407.89903 -407.89903 0.1250565 -0.083746513 0.33479727 0.12411873 -407.89903 0 756500 -407.89903 -407.89903 6.2540045e-05 0.0036355483 0.01519462 -0.018642548 -407.89903 0 756600 -407.89903 -407.89903 0.00026906604 0.00010788074 -8.4561768e-05 0.00078387914 -407.89903 0 756700 -407.89903 -407.89903 6.8034258e-06 7.544405e-06 7.0764096e-06 5.7894627e-06 -407.89903 0 756733 -407.89903 -407.89903 9.6873908e-08 2.8868207e-07 -1.2903293e-07 1.3097258e-07 -407.89903 0 Loop time of 0.252211 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.895974934 -407.89902819 -407.89902819 Force two-norm initial, final = 1.21478 3.2041e-10 Force max component initial, final = 0.92932 2.47599e-10 Final line search alpha, max atom move = 1 2.47599e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1891 | 0.1891 | 0.1891 | 0.0 | 74.98 Neigh | 0.021294 | 0.021294 | 0.021294 | 0.0 | 8.44 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 4.45 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.04 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.18 Other | | 0.03004 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756733 -407.8173 -407.8173 669.40966 110.00145 1040.8974 857.33017 -407.8173 0 756800 -407.82033 -407.82033 10.54222 8.7650416 13.413264 9.448356 -407.82033 0 756900 -407.82043 -407.82043 -0.61262223 -0.19939032 -1.3958157 -0.24266067 -407.82043 0 757000 -407.82043 -407.82043 0.55984883 0.83411175 0.85456419 -0.0091294493 -407.82043 0 757100 -407.82043 -407.82043 -0.019136482 0.079452399 0.0019219281 -0.13878377 -407.82043 0 757200 -407.82043 -407.82043 -0.011492945 0.025848929 -0.02028567 -0.040042093 -407.82043 0 757300 -407.82043 -407.82043 0.0049814443 0.013320728 0.012181949 -0.010558344 -407.82043 0 757400 -407.82043 -407.82043 0.0069269542 0.0086943471 0.010434845 0.0016516706 -407.82043 0 757427 -407.82043 -407.82043 -0.00010573074 -0.00041620646 -0.0002692635 0.00036827772 -407.82043 0 Loop time of 0.291668 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.817300416 -407.820428024 -407.820428024 Force two-norm initial, final = 1.17802 1.52776e-06 Force max component initial, final = 0.892579 3.57134e-07 Final line search alpha, max atom move = 1 3.57134e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22175 | 0.22175 | 0.22175 | 0.0 | 76.03 Neigh | 0.02113 | 0.02113 | 0.02113 | 0.0 | 7.24 Comm | 0.012951 | 0.012951 | 0.012951 | 0.0 | 4.44 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.03 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.17 Other | | 0.03524 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757427 -407.74693 -407.74693 549.51547 53.895504 862.74189 731.90902 -407.74693 0 757500 -407.74942 -407.74942 7.6355099 32.400696 1.6419409 -11.136107 -407.74942 0 757600 -407.74945 -407.74945 2.5898813 3.9061241 1.4077438 2.455776 -407.74945 0 757700 -407.74945 -407.74945 -0.39828269 -0.28822925 -0.45718833 -0.44943049 -407.74945 0 757800 -407.74945 -407.74945 -0.070027261 -0.17383749 0.0074776644 -0.043721957 -407.74945 0 757900 -407.74945 -407.74945 -0.0067878462 -0.026241424 0.027105643 -0.021227757 -407.74945 0 757925 -407.74945 -407.74945 0.025498984 0.0047483596 0.03035137 0.041397223 -407.74945 0 Loop time of 0.2163 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.74693153 -407.749453293 -407.749453293 Force two-norm initial, final = 0.986455 4.61589e-05 Force max component initial, final = 0.74017 3.5525e-05 Final line search alpha, max atom move = 1 3.5525e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16006 | 0.16006 | 0.16006 | 0.0 | 74.00 Neigh | 0.020655 | 0.020655 | 0.020655 | 0.0 | 9.55 Comm | 0.009794 | 0.009794 | 0.009794 | 0.0 | 4.53 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.17 Other | | 0.02534 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757925 -407.69858 -407.69858 386.27207 25.89661 592.00911 540.9105 -407.69858 0 758000 -407.70007 -407.70007 -0.082328523 -0.1736403 -10.816028 10.742683 -407.70007 0 758100 -407.70011 -407.70011 -0.44054128 0.61816058 -1.7195723 -0.22021211 -407.70011 0 758200 -407.70011 -407.70011 0.60007102 1.055636 -0.49129022 1.2358673 -407.70011 0 758300 -407.70011 -407.70011 0.23745349 0.11054629 0.26882738 0.33298681 -407.70011 0 758400 -407.70011 -407.70011 0.34947143 0.54374102 0.10609634 0.39857693 -407.70011 0 758500 -407.70011 -407.70011 0.25241434 0.34736313 0.17574364 0.23413624 -407.70011 0 758568 -407.70011 -407.70011 0.028392835 -0.023140012 0.034019467 0.074299051 -407.70011 0 Loop time of 0.27115 on 1 procs for 643 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.698583585 -407.700109817 -407.700109817 Force two-norm initial, final = 0.699257 0.000104251 Force max component initial, final = 0.508138 6.3786e-05 Final line search alpha, max atom move = 1 6.3786e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20782 | 0.20782 | 0.20782 | 0.0 | 76.64 Neigh | 0.017766 | 0.017766 | 0.017766 | 0.0 | 6.55 Comm | 0.012011 | 0.012011 | 0.012011 | 0.0 | 4.43 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.18 Other | | 0.03297 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758568 -407.68312 -407.68312 152.8777 1.5819312 187.33706 269.71412 -407.68312 0 758600 -407.68352 -407.68352 24.589739 72.803517 47.149197 -46.183497 -407.68352 0 758700 -407.68358 -407.68358 -0.29121422 -0.99523106 1.8026805 -1.6810921 -407.68358 0 758800 -407.68359 -407.68359 0.80754533 0.52532435 2.1366276 -0.23931598 -407.68359 0 758900 -407.68359 -407.68359 0.42019876 0.21741887 0.7080281 0.33514931 -407.68359 0 759000 -407.68359 -407.68359 4.6347499e-05 -8.4530959e-05 0.0004131067 -0.00018953324 -407.68359 0 759100 -407.68359 -407.68359 8.0781066e-08 3.839585e-07 5.6229648e-08 -1.9784495e-07 -407.68359 0 759101 -407.68359 -407.68359 -1.3551146e-07 -1.1669239e-07 -1.7188473e-07 -1.1795725e-07 -407.68359 0 Loop time of 0.236256 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.683117051 -407.683591113 -407.683591113 Force two-norm initial, final = 0.288897 2.55568e-10 Force max component initial, final = 0.231591 1.47604e-10 Final line search alpha, max atom move = 1 1.47604e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17665 | 0.17665 | 0.17665 | 0.0 | 74.77 Neigh | 0.018456 | 0.018456 | 0.018456 | 0.0 | 7.81 Comm | 0.01085 | 0.01085 | 0.01085 | 0.0 | 4.59 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.05 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.18 Other | | 0.02977 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759101 -407.70306 -407.70306 -138.9758 -56.306367 -304.79292 -55.828104 -407.70306 0 759200 -407.70346 -407.70346 -1.3107516 -0.71688416 -2.7889692 -0.42640146 -407.70346 0 759300 -407.70346 -407.70346 0.31672037 0.73906308 2.1501884 -1.9390904 -407.70346 0 759400 -407.70346 -407.70346 0.00038166356 -0.028621603 0.046949347 -0.017182754 -407.70346 0 759500 -407.70346 -407.70346 -0.0046322463 -0.0044078593 -0.0028436607 -0.0066452189 -407.70346 0 759600 -407.70346 -407.70346 -3.1372495e-06 -6.3760252e-07 1.9388679e-06 -1.0713014e-05 -407.70346 0 759653 -407.70346 -407.70346 -1.3680621e-09 -4.2203069e-09 1.3820048e-08 -1.3703927e-08 -407.70346 0 Loop time of 0.26371 on 1 procs for 552 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.703064609 -407.70346275 -407.70346275 Force two-norm initial, final = 0.279989 2.11127e-10 Force max component initial, final = 0.261755 4.45637e-11 Final line search alpha, max atom move = 1 4.45637e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2012 | 0.2012 | 0.2012 | 0.0 | 76.30 Neigh | 0.01632 | 0.01632 | 0.01632 | 0.0 | 6.19 Comm | 0.011751 | 0.011751 | 0.011751 | 0.0 | 4.46 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.04 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.19 Other | | 0.03382 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 64 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759653 -407.75207 -407.75207 -399.08188 -137.76722 -723.68311 -335.79532 -407.75207 0 759700 -407.75326 -407.75326 -21.929456 -18.269946 -3.1404127 -44.37801 -407.75326 0 759800 -407.75328 -407.75328 6.8794203 4.8781619 7.5595343 8.2005647 -407.75328 0 759900 -407.75328 -407.75328 -0.29790422 -0.76696651 -0.21952218 0.09277603 -407.75328 0 760000 -407.75328 -407.75328 -0.064801259 -0.096688406 -0.052972602 -0.04474277 -407.75328 0 760100 -407.75328 -407.75328 0.0012004405 -0.00013389278 0.00035419222 0.0033810221 -407.75328 0 760200 -407.75328 -407.75328 1.7829185e-05 1.1601616e-05 7.8329337e-06 3.4053006e-05 -407.75328 0 760233 -407.75328 -407.75328 -1.8456051e-06 -3.0349105e-06 -1.8920802e-06 -6.0982471e-07 -407.75328 0 Loop time of 0.244833 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.752065715 -407.753282207 -407.753282207 Force two-norm initial, final = 0.707603 3.1753e-09 Force max component initial, final = 0.621421 2.60508e-09 Final line search alpha, max atom move = 1 2.60508e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19112 | 0.19112 | 0.19112 | 0.0 | 78.06 Neigh | 0.011704 | 0.011704 | 0.011704 | 0.0 | 4.78 Comm | 0.010656 | 0.010656 | 0.010656 | 0.0 | 4.35 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.05 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.18 Other | | 0.03079 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 Neighbor list builds = 46 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 : 760233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760233 -407.81848 -407.81848 -562.9075 -202.14553 -980.30502 -506.27196 -407.81848 0 760300 -407.82045 -407.82045 0.24610268 1.7960737 -8.8162779 7.7585123 -407.82045 0 760400 -407.82047 -407.82047 -0.07711184 -0.061177134 -0.0062262427 -0.16393214 -407.82047 0 760485 -407.82047 -407.82047 0.0046304914 0.058131576 -0.023921402 -0.0203187 -407.82047 0 Loop time of 0.114227 on 1 procs for 252 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.818478839 -407.820474128 -407.820474128 Force two-norm initial, final = 0.978807 6.63853e-05 Force max component initial, final = 0.841506 4.98764e-05 Final line search alpha, max atom move = 1 4.98764e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08326 | 0.08326 | 0.08326 | 0.0 | 72.89 Neigh | 0.01251 | 0.01251 | 0.01251 | 0.0 | 10.95 Comm | 0.0051939 | 0.0051939 | 0.0051939 | 0.0 | 4.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.03 Modify | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.17 Other | | 0.01304 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760485 -407.88903 -407.88903 -620.39556 -217.67422 -1077.5599 -565.95256 -407.88903 0 760500 -407.89114 -407.89114 -22.592577 -12.488454 -37.402926 -17.886351 -407.89114 0 760600 -407.89126 -407.89126 -6.9573826 -15.019856 -3.7506273 -2.1016647 -407.89126 0 760700 -407.89126 -407.89126 -0.14232721 -1.610453 0.91256201 0.2709094 -407.89126 0 760800 -407.89126 -407.89126 0.0082895537 -0.032968411 0.11945673 -0.061619657 -407.89126 0 760900 -407.89126 -407.89126 0.00080331099 -0.0011820171 -0.0014347436 0.0050266936 -407.89126 0 761000 -407.89126 -407.89126 9.6121173e-07 2.9602751e-09 -4.4064599e-07 3.3213209e-06 -407.89126 0 761100 -407.89126 -407.89126 3.1446762e-08 9.3452291e-08 -1.3720401e-07 1.38092e-07 -407.89126 0 761162 -407.89126 -407.89126 4.533481e-09 2.9471506e-09 1.9495033e-09 8.7037891e-09 -407.89126 0 Loop time of 0.281453 on 1 procs for 677 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.889032196 -407.891261265 -407.891261265 Force two-norm initial, final = 1.07821 8.47719e-12 Force max component initial, final = 0.924615 7.46546e-12 Final line search alpha, max atom move = 1 7.46546e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21964 | 0.21964 | 0.21964 | 0.0 | 78.04 Neigh | 0.013997 | 0.013997 | 0.013997 | 0.0 | 4.97 Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 4.36 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.17 Other | | 0.03495 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761162 -407.95309 -407.95309 -571.7683 -153.47498 -1034.2908 -527.53917 -407.95309 0 761200 -407.95497 -407.95497 -9.3906997 -36.894095 6.3799118 2.3420841 -407.95497 0 761300 -407.95499 -407.95499 6.8308932 2.44391 15.235359 2.8134106 -407.95499 0 761400 -407.95499 -407.95499 -1.645605 -0.34065064 -3.3881196 -1.2080448 -407.95499 0 761500 -407.95499 -407.95499 0.00092373899 -0.0031174679 0.0018236661 0.0040650188 -407.95499 0 761513 -407.95499 -407.95499 0.0090857755 0.010213296 0.026332036 -0.0092880054 -407.95499 0 Loop time of 0.147369 on 1 procs for 351 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.953087048 -407.954992356 -407.954992356 Force two-norm initial, final = 1.0205 2.67187e-05 Force max component initial, final = 0.887121 2.25885e-05 Final line search alpha, max atom move = 1 2.25885e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11537 | 0.11537 | 0.11537 | 0.0 | 78.29 Neigh | 0.0078406 | 0.0078406 | 0.0078406 | 0.0 | 5.32 Comm | 0.0061951 | 0.0061951 | 0.0061951 | 0.0 | 4.20 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.17 Other | | 0.01766 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 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 : 761513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761513 -408.00372 -408.00372 -426.51745 -3.6839002 -870.44647 -405.42197 -408.00372 0 761600 -408.0049 -408.0049 -0.32517589 -2.0884529 0.94101192 0.17191328 -408.0049 0 761700 -408.00491 -408.00491 1.3123081 1.3946326 0.36778146 2.1745103 -408.00491 0 761800 -408.00491 -408.00491 -0.054584559 -0.230512 0.20104656 -0.13428824 -408.00491 0 761900 -408.00491 -408.00491 0.065864698 -0.058978222 -0.19264081 0.44921313 -408.00491 0 762000 -408.00491 -408.00491 -8.4735108e-06 -0.000911263 0.00049324022 0.00039260225 -408.00491 0 762100 -408.00491 -408.00491 5.9262394e-09 -5.5805348e-08 -1.4982146e-08 8.8566213e-08 -408.00491 0 762178 -408.00491 -408.00491 1.2544777e-08 -1.3644964e-08 3.3980566e-08 1.7298728e-08 -408.00491 0 Loop time of 0.287009 on 1 procs for 665 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.003715562 -408.00490768 -408.00490768 Force two-norm initial, final = 0.835329 3.67106e-11 Force max component initial, final = 0.746314 2.91405e-11 Final line search alpha, max atom move = 1 2.91405e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23152 | 0.23152 | 0.23152 | 0.0 | 80.67 Neigh | 0.0094056 | 0.0094056 | 0.0094056 | 0.0 | 3.28 Comm | 0.011515 | 0.011515 | 0.011515 | 0.0 | 4.01 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.03 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.18 Other | | 0.03397 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 762178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762178 -408.03672 -408.03672 -274.69408 136.50357 -687.94456 -272.64126 -408.03672 0 762200 -408.03732 -408.03732 -36.012701 21.996237 -55.566189 -74.468151 -408.03732 0 762300 -408.03733 -408.03733 2.3860355 2.3992911 -0.99511081 5.7539262 -408.03733 0 762400 -408.03733 -408.03733 0.06524912 0.010653515 0.33845838 -0.15336453 -408.03733 0 762500 -408.03733 -408.03733 0.030389962 0.11425939 -0.10183869 0.078749186 -408.03733 0 762600 -408.03733 -408.03733 0.0013365923 0.009246882 0.013455503 -0.018692608 -408.03733 0 762700 -408.03733 -408.03733 -0.0098654961 -0.005404412 -0.0073345188 -0.016857558 -408.03733 0 762800 -408.03733 -408.03733 -0.0068356717 -0.0063066319 -0.0067771694 -0.0074232139 -408.03733 0 762900 -408.03733 -408.03733 0.011117461 0.0065276329 0.015389908 0.011434842 -408.03733 0 762998 -408.03733 -408.03733 -1.3436446e-07 1.7222271e-06 2.3398483e-06 -4.4651688e-06 -408.03733 0 Loop time of 0.341693 on 1 procs for 820 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.03672173 -408.037334863 -408.037334863 Force two-norm initial, final = 0.652243 1.32392e-08 Force max component initial, final = 0.589677 3.8267e-09 Final line search alpha, max atom move = 1 3.8267e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27991 | 0.27991 | 0.27991 | 0.0 | 81.92 Neigh | 0.0057657 | 0.0057657 | 0.0057657 | 0.0 | 1.69 Comm | 0.013622 | 0.013622 | 0.013622 | 0.0 | 3.99 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.18 Other | | 0.04166 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 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 : 762998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762998 -408.04986 -408.04986 -132.65917 270.69725 -532.85878 -135.81597 -408.04986 0 763000 -408.04997 -408.04997 -76.600941 -32.758323 -115.75401 -81.290487 -408.04997 0 763100 -408.05011 -408.05011 -0.63671143 -0.62522659 -0.56159974 -0.72330797 -408.05011 0 763200 -408.05011 -408.05011 0.30613212 0.97710673 -0.19208067 0.1333703 -408.05011 0 763300 -408.05011 -408.05011 0.35810708 0.24031378 0.4399694 0.39403807 -408.05011 0 763400 -408.05011 -408.05011 0.0030824464 0.0025833534 0.0040565256 0.0026074601 -408.05011 0 763500 -408.05011 -408.05011 0.00029047898 0.00035207424 -0.00012482907 0.00064419177 -408.05011 0 763600 -408.05011 -408.05011 3.1614812e-06 1.856294e-05 7.4075114e-06 -1.6486008e-05 -408.05011 0 763694 -408.05011 -408.05011 1.2925607e-07 2.2815301e-07 -6.313693e-08 2.2275213e-07 -408.05011 0 Loop time of 0.294336 on 1 procs for 696 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.049855874 -408.050107969 -408.050107969 Force two-norm initial, final = 0.52781 2.87078e-10 Force max component initial, final = 0.456663 1.95455e-10 Final line search alpha, max atom move = 1 1.95455e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24184 | 0.24184 | 0.24184 | 0.0 | 82.17 Neigh | 0.0019021 | 0.0019021 | 0.0019021 | 0.0 | 0.65 Comm | 0.01198 | 0.01198 | 0.01198 | 0.0 | 4.07 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.04 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.19 Other | | 0.03794 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 763694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763694 -408.04115 -408.04115 81.638505 575.73203 -415.33151 84.514995 -408.04115 0 763700 -408.04147 -408.04147 10.810253 -92.405692 86.518564 38.317888 -408.04147 0 763800 -408.04149 -408.04149 3.9921788 -0.084254652 7.1756487 4.8851424 -408.04149 0 763900 -408.04149 -408.04149 -1.7299905 -0.58199104 -3.2155387 -1.3924417 -408.04149 0 764000 -408.04149 -408.04149 -0.60230775 -0.15752416 -0.93728295 -0.71211614 -408.04149 0 764100 -408.04149 -408.04149 -0.10965833 -0.21902226 -0.24791275 0.13796002 -408.04149 0 764170 -408.04149 -408.04149 -0.0054885354 0.009114781 -0.014896357 -0.01068403 -408.04149 0 Loop time of 0.199212 on 1 procs for 476 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.041147499 -408.041488983 -408.041488983 Force two-norm initial, final = 0.615531 1.75826e-05 Force max component initial, final = 0.493361 1.27703e-05 Final line search alpha, max atom move = 1 1.27703e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16361 | 0.16361 | 0.16361 | 0.0 | 82.13 Neigh | 0.0024443 | 0.0024443 | 0.0024443 | 0.0 | 1.23 Comm | 0.0080783 | 0.0080783 | 0.0080783 | 0.0 | 4.06 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.17 Other | | 0.02465 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 764170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764170 -408.0059 -408.0059 409.8644 1091.8633 -306.95184 444.68171 -408.0059 0 764200 -408.00744 -408.00744 13.718974 24.150032 3.1255165 13.881375 -408.00744 0 764300 -408.00747 -408.00747 0.58667273 0.44495139 0.7085613 0.60650552 -408.00747 0 764400 -408.00747 -408.00747 -1.2306572 -1.7201925 1.302749 -3.2745282 -408.00747 0 764500 -408.00747 -408.00747 -0.67007475 -1.5043999 -0.40411586 -0.10170849 -408.00747 0 764600 -408.00747 -408.00747 -0.040220745 -0.040322553 -0.038971273 -0.041368409 -408.00747 0 764700 -408.00747 -408.00747 0.00017476966 -0.00039933142 0.00079495482 0.00012868558 -408.00747 0 764800 -408.00747 -408.00747 2.8971403e-06 1.2425076e-05 8.9150643e-06 -1.2648719e-05 -408.00747 0 764900 -408.00747 -408.00747 -2.0499829e-09 -1.5747368e-09 -7.5681663e-10 -3.8183952e-09 -408.00747 0 764988 -408.00747 -408.00747 1.9888567e-09 3.3095994e-09 -1.0038215e-10 2.7573529e-09 -408.00747 0 Loop time of 0.400525 on 1 procs for 818 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.00589819 -408.007474074 -408.007474074 Force two-norm initial, final = 1.05612 4.1746e-12 Force max component initial, final = 0.935681 2.83502e-12 Final line search alpha, max atom move = 1 2.83502e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31676 | 0.31676 | 0.31676 | 0.0 | 79.09 Neigh | 0.015119 | 0.015119 | 0.015119 | 0.0 | 3.77 Comm | 0.016953 | 0.016953 | 0.016953 | 0.0 | 4.23 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.04 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.19 Other | | 0.05079 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764988 -407.93961 -407.93961 759.26752 1620.3096 -203.95121 861.44416 -407.93961 0 765000 -407.9436 -407.9436 -126.41195 -151.6793 -303.18334 75.626788 -407.9436 0 765100 -407.94387 -407.94387 16.752674 -3.1471044 22.882369 30.522756 -407.94387 0 765200 -407.94388 -407.94388 -0.53485066 -1.0392426 1.1624423 -1.7277517 -407.94388 0 765300 -407.94388 -407.94388 -0.51420559 -0.46189662 -0.85582512 -0.22489504 -407.94388 0 765400 -407.94388 -407.94388 -0.0023543006 -0.025492996 -0.0012500918 0.019680186 -407.94388 0 765500 -407.94388 -407.94388 0.0010622605 0.00031803299 0.0070461281 -0.0041773796 -407.94388 0 765600 -407.94388 -407.94388 7.2784447e-06 -5.4441815e-06 9.2336271e-05 -6.5056755e-05 -407.94388 0 765692 -407.94388 -407.94388 -2.5321308e-05 -3.6528492e-05 3.4157652e-07 -3.9777008e-05 -407.94388 0 Loop time of 0.304219 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.93961412 -407.943881401 -407.943881401 Force two-norm initial, final = 1.60655 4.6445e-08 Force max component initial, final = 1.38884 3.41071e-08 Final line search alpha, max atom move = 1 3.41071e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24119 | 0.24119 | 0.24119 | 0.0 | 79.28 Neigh | 0.013295 | 0.013295 | 0.013295 | 0.0 | 4.37 Comm | 0.012775 | 0.012775 | 0.012775 | 0.0 | 4.20 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.04 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.16 Other | | 0.03635 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765692 -407.84435 -407.84435 986.7528 1904.1473 -127.32247 1183.4335 -407.84435 0 765700 -407.85076 -407.85076 -116.4166 -195.70468 -24.912082 -128.63304 -407.85076 0 765800 -407.85177 -407.85177 9.0185837 15.542071 3.3421889 8.1714912 -407.85177 0 765900 -407.85179 -407.85179 -0.9420279 1.4675706 -7.5053549 3.2117006 -407.85179 0 766000 -407.85179 -407.85179 0.44849863 6.8378232 -7.6284957 2.1361685 -407.85179 0 766100 -407.85179 -407.85179 -0.032757336 -0.098558091 0.036052694 -0.035766613 -407.85179 0 766142 -407.85179 -407.85179 -0.0011539169 -0.0057519508 -0.0047677666 0.0070579667 -407.85179 0 Loop time of 0.207828 on 1 procs for 450 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.844347631 -407.851791637 -407.851791637 Force two-norm initial, final = 1.95968 9.01668e-06 Force max component initial, final = 1.63281 6.05506e-06 Final line search alpha, max atom move = 1 6.05506e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15552 | 0.15552 | 0.15552 | 0.0 | 74.83 Neigh | 0.019729 | 0.019729 | 0.019729 | 0.0 | 9.49 Comm | 0.0090051 | 0.0090051 | 0.0090051 | 0.0 | 4.33 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.17 Other | | 0.02316 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766142 -407.73212 -407.73212 832.70307 1457.9221 -132.78341 1172.9705 -407.73212 0 766200 -407.73936 -407.73936 -1.1886837 41.33772 -50.019117 5.1153456 -407.73936 0 766300 -407.73947 -407.73947 -4.0364043 2.969657 -1.2840537 -13.794816 -407.73947 0 766400 -407.73947 -407.73947 -0.15342423 -0.24964423 -1.5832764 1.3726479 -407.73947 0 766500 -407.73947 -407.73947 -0.02126729 -0.019107009 -0.024291002 -0.020403858 -407.73947 0 766600 -407.73947 -407.73947 -7.1523223e-05 0.0012081908 0.016911157 -0.018333917 -407.73947 0 766700 -407.73947 -407.73947 -0.00046969631 -0.00056653869 -0.00065038927 -0.00019216096 -407.73947 0 766716 -407.73947 -407.73947 -2.3689792e-06 -0.00011760329 -6.1551727e-05 0.00017204808 -407.73947 0 Loop time of 0.262246 on 1 procs for 574 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.732118502 -407.739473349 -407.739473349 Force two-norm initial, final = 1.64914 1.8789e-07 Force max component initial, final = 1.2509 1.4767e-07 Final line search alpha, max atom move = 1 1.4767e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20065 | 0.20065 | 0.20065 | 0.0 | 76.51 Neigh | 0.020608 | 0.020608 | 0.020608 | 0.0 | 7.86 Comm | 0.010988 | 0.010988 | 0.010988 | 0.0 | 4.19 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.04 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.16 Other | | 0.02947 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766716 -407.60849 -407.60849 36.826722 -245.50055 -229.8663 585.84701 -407.60849 0 766800 -407.61177 -407.61177 -1.6961689 -1.3229289 0.46865168 -4.2342295 -407.61177 0 766900 -407.61181 -407.61181 19.163365 30.871573 31.613048 -4.9945267 -407.61181 0 767000 -407.61181 -407.61181 0.6614507 0.22105166 1.0869815 0.67631896 -407.61181 0 767100 -407.61181 -407.61181 0.013870124 0.0045365372 0.028605576 0.0084682583 -407.61181 0 767150 -407.61181 -407.61181 -0.0027712487 -0.0078391945 -0.0036457936 0.003171242 -407.61181 0 Loop time of 0.216437 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.60849033 -407.611810259 -407.611810259 Force two-norm initial, final = 0.628154 7.9353e-06 Force max component initial, final = 0.502933 6.73091e-06 Final line search alpha, max atom move = 1 6.73091e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1597 | 0.1597 | 0.1597 | 0.0 | 73.79 Neigh | 0.023365 | 0.023365 | 0.023365 | 0.0 | 10.80 Comm | 0.0096078 | 0.0096078 | 0.0096078 | 0.0 | 4.44 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.16 Other | | 0.02336 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767150 -407.47246 -407.47246 -743.57969 -1885.7866 -339.95476 -4.9977536 -407.47246 0 767200 -407.47338 -407.47338 8.5478684 17.580528 2.2250317 5.8380457 -407.47338 0 767300 -407.47339 -407.47339 3.2652855 3.5749704 2.449605 3.771281 -407.47339 0 767400 -407.47339 -407.47339 0.39654853 1.6398652 -0.49163192 0.04141236 -407.47339 0 767500 -407.47339 -407.47339 0.32713332 0.24627584 0.097854193 0.63726993 -407.47339 0 767600 -407.47339 -407.47339 0.048616293 0.071440546 -0.016540793 0.090949126 -407.47339 0 767700 -407.47339 -407.47339 0.067848863 0.17353903 -0.03084661 0.060854167 -407.47339 0 767800 -407.47339 -407.47339 0.1118702 0.19029076 -0.028045693 0.17336553 -407.47339 0 767900 -407.47339 -407.47339 0.011669161 0.024483053 0.059051474 -0.048527044 -407.47339 0 768000 -407.47339 -407.47339 0.00075308534 0.0020572598 -0.00086582023 0.0010678164 -407.47339 0 768100 -407.47339 -407.47339 -2.0627442e-05 -2.9023384e-05 -1.9552244e-05 -1.3306697e-05 -407.47339 0 768200 -407.47339 -407.47339 4.1473898e-08 3.2524462e-07 -1.3227161e-07 -6.8551315e-08 -407.47339 0 768300 -407.47339 -407.47339 -1.1406197e-08 -1.530943e-08 -1.3244134e-08 -5.6650274e-09 -407.47339 0 768329 -407.47339 -407.47339 -1.2624084e-08 -1.5346532e-08 -1.0447912e-08 -1.2077808e-08 -407.47339 0 Loop time of 0.510196 on 1 procs for 1179 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.472461136 -407.473392414 -407.473392414 Force two-norm initial, final = 1.64576 2.25562e-11 Force max component initial, final = 1.61894 1.31815e-11 Final line search alpha, max atom move = 1 1.31815e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41357 | 0.41357 | 0.41357 | 0.0 | 81.06 Neigh | 0.009908 | 0.009908 | 0.009908 | 0.0 | 1.94 Comm | 0.021023 | 0.021023 | 0.021023 | 0.0 | 4.12 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.04 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.20 Other | | 0.06446 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 768329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768329 -407.33162 -407.33162 -835.16553 -2146.2364 -354.72904 -4.5311341 -407.33162 0 768400 -407.33282 -407.33282 -2.4288008 -0.47703635 1.3787361 -8.1881021 -407.33282 0 768500 -407.33282 -407.33282 0.61205336 0.60389715 0.33275922 0.89950371 -407.33282 0 768600 -407.33282 -407.33282 0.16881205 1.4274134 -0.71081526 -0.210162 -407.33282 0 768700 -407.33282 -407.33282 0.012551871 0.016210799 0.0099109217 0.011533893 -407.33282 0 768765 -407.33282 -407.33282 0.001609925 0.0022476959 -0.0022014614 0.0047835407 -407.33282 0 Loop time of 0.219698 on 1 procs for 436 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.331623499 -407.332822664 -407.332822664 Force two-norm initial, final = 1.86736 4.92287e-06 Force max component initial, final = 1.84156 4.10084e-06 Final line search alpha, max atom move = 1 4.10084e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17331 | 0.17331 | 0.17331 | 0.0 | 78.88 Neigh | 0.0085132 | 0.0085132 | 0.0085132 | 0.0 | 3.87 Comm | 0.0090978 | 0.0090978 | 0.0090978 | 0.0 | 4.14 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.04 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.17 Other | | 0.02832 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768765 -407.32876 -407.32876 -2.1753628 -20.128034 -15.637285 29.239231 -407.32876 0 768800 -407.32876 -407.32876 -0.34144338 -3.2368198 0.97562897 1.2368607 -407.32876 0 768900 -407.32876 -407.32876 -0.016899672 0.028711728 0.0041858798 -0.083596623 -407.32876 0 769000 -407.32876 -407.32876 -0.026005616 -0.0091937162 -0.035823063 -0.033000068 -407.32876 0 769100 -407.32876 -407.32876 -0.0065838739 0.010908906 -0.031490489 0.00082996118 -407.32876 0 769200 -407.32876 -407.32876 -0.00032427243 -0.00030034279 -0.00025035884 -0.00042211567 -407.32876 0 769286 -407.32876 -407.32876 4.0921818e-07 -7.5490507e-07 1.6105084e-06 3.7205119e-07 -407.32876 0 Loop time of 0.231617 on 1 procs for 521 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.328756061 -407.32875941 -407.32875941 Force two-norm initial, final = 0.0339989 1.56389e-09 Force max component initial, final = 0.0250739 1.38109e-09 Final line search alpha, max atom move = 1 1.38109e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18907 | 0.18907 | 0.18907 | 0.0 | 81.63 Neigh | 0.0015323 | 0.0015323 | 0.0015323 | 0.0 | 0.66 Comm | 0.0095475 | 0.0095475 | 0.0095475 | 0.0 | 4.12 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.20 Other | | 0.03094 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769286 -407.19131 -407.19131 -524.56013 -1619.1641 -286.72273 332.20647 -407.19131 0 769300 -407.19256 -407.19256 -12.19714 36.392283 -36.820752 -36.162949 -407.19256 0 769400 -407.19266 -407.19266 9.2221743 17.697701 2.7435061 7.2253164 -407.19266 0 769500 -407.19266 -407.19266 -1.8369366 -6.7591801 -3.6674193 4.9157895 -407.19266 0 769600 -407.19267 -407.19267 -0.26297315 -0.49102985 -0.33249021 0.034600613 -407.19267 0 769607 -407.19267 -407.19267 -0.0073817428 0.019087017 -0.022621774 -0.018610471 -407.19267 0 Loop time of 0.154787 on 1 procs for 321 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.19130507 -407.192665395 -407.192665395 Force two-norm initial, final = 1.4434 3.97387e-05 Force max component initial, final = 1.3885 1.93889e-05 Final line search alpha, max atom move = 1 1.93889e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11405 | 0.11405 | 0.11405 | 0.0 | 73.68 Neigh | 0.01561 | 0.01561 | 0.01561 | 0.0 | 10.08 Comm | 0.0070989 | 0.0070989 | 0.0070989 | 0.0 | 4.59 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Modify | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.16 Other | | 0.01771 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769607 -407.06645 -407.06645 -218.67073 -1086.0213 -202.31394 632.32301 -407.06645 0 769700 -407.06865 -407.06865 -1.8770269 -1.2500408 0.52642826 -4.9074682 -407.06865 0 769800 -407.06867 -407.06867 -2.0790904 -1.6472367 -2.2189761 -2.3710583 -407.06867 0 769900 -407.06868 -407.06868 -0.36787791 -0.40020765 -0.0059720672 -0.697454 -407.06868 0 770000 -407.06868 -407.06868 0.00048640448 0.019868983 -0.0010140539 -0.017395715 -407.06868 0 770100 -407.06868 -407.06868 0.0073128719 0.0066433467 0.0040869292 0.01120834 -407.06868 0 770108 -407.06868 -407.06868 -9.4407279e-05 0.005727403 -0.0035187672 -0.0024918576 -407.06868 0 Loop time of 0.22699 on 1 procs for 501 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.066451808 -407.068675739 -407.068675739 Force two-norm initial, final = 1.1064 6.16697e-06 Force max component initial, final = 0.931004 4.91235e-06 Final line search alpha, max atom move = 1 4.91235e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17611 | 0.17611 | 0.17611 | 0.0 | 77.58 Neigh | 0.014524 | 0.014524 | 0.014524 | 0.0 | 6.40 Comm | 0.0095487 | 0.0095487 | 0.0095487 | 0.0 | 4.21 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.04 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.16 Other | | 0.02636 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 770108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770108 -406.96078 -406.96078 12.691121 -671.51704 -114.03355 823.62396 -406.96078 0 770200 -406.96384 -406.96384 -7.165468 13.189229 4.821222 -39.506855 -406.96384 0 770300 -406.96391 -406.96391 1.8040727 4.2742839 2.5813602 -1.4434261 -406.96391 0 770400 -406.96391 -406.96391 0.56064811 1.6071757 0.5981996 -0.52343093 -406.96391 0 770500 -406.96391 -406.96391 0.077273424 0.087687798 0.090265709 0.053866767 -406.96391 0 770596 -406.96391 -406.96391 0.08670428 0.083499612 0.11671348 0.059899747 -406.96391 0 Loop time of 0.231999 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.960782986 -406.96390611 -406.96390611 Force two-norm initial, final = 0.943314 0.000136183 Force max component initial, final = 0.706005 0.000100049 Final line search alpha, max atom move = 1 0.000100049 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17221 | 0.17221 | 0.17221 | 0.0 | 74.23 Neigh | 0.022813 | 0.022813 | 0.022813 | 0.0 | 9.83 Comm | 0.010279 | 0.010279 | 0.010279 | 0.0 | 4.43 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.16 Other | | 0.02626 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770596 -406.87862 -406.87862 136.77604 -407.51907 -47.695547 865.54274 -406.87862 0 770600 -406.8801 -406.8801 -1541.8643 -1480.569 -1876.0968 -1268.927 -406.8801 0 770700 -406.8818 -406.8818 2.8944745 7.2810597 -0.61169641 2.0140604 -406.8818 0 770800 -406.88183 -406.88183 -0.01364069 -1.9558635 1.9185261 -0.0035846068 -406.88183 0 770900 -406.88183 -406.88183 -0.081517392 -0.17648316 -0.080462869 0.012393852 -406.88183 0 771000 -406.88183 -406.88183 0.00044011001 -0.11402307 0.05124954 0.064093857 -406.88183 0 771100 -406.88183 -406.88183 0.000104839 -0.0001275694 -0.00040968717 0.00085177356 -406.88183 0 771200 -406.88183 -406.88183 -5.7871415e-06 -5.7389989e-06 -1.686206e-06 -9.9362197e-06 -406.88183 0 771300 -406.88183 -406.88183 -6.9224124e-09 1.4227152e-07 -2.6685219e-07 1.0381344e-07 -406.88183 0 771400 -406.88183 -406.88183 -5.8683226e-10 2.5235358e-10 5.2352362e-09 -7.2480865e-09 -406.88183 0 771500 -406.88183 -406.88183 1.8157288e-09 1.9300711e-09 1.57967e-09 1.9374453e-09 -406.88183 0 771509 -406.88183 -406.88183 2.8082671e-10 2.733647e-09 7.5537751e-10 -2.6465444e-09 -406.88183 0 Loop time of 0.415966 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.878624352 -406.881830867 -406.881830867 Force two-norm initial, final = 0.85267 3.49823e-12 Force max component initial, final = 0.74202 2.3445e-12 Final line search alpha, max atom move = 1 2.3445e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33235 | 0.33235 | 0.33235 | 0.0 | 79.90 Neigh | 0.013515 | 0.013515 | 0.013515 | 0.0 | 3.25 Comm | 0.017343 | 0.017343 | 0.017343 | 0.0 | 4.17 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.04 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.21 Other | | 0.05172 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771509 -406.81874 -406.81874 187.25221 -210.20658 -9.7111676 781.67436 -406.81874 0 771600 -406.8212 -406.8212 -4.5373797 -2.0939863 -12.452778 0.93462554 -406.8212 0 771700 -406.82125 -406.82125 -0.028155943 0.019021503 -0.23185039 0.12836106 -406.82125 0 771800 -406.82125 -406.82125 -0.078426929 0.11773997 -0.13338132 -0.21963943 -406.82125 0 771900 -406.82125 -406.82125 0.17832812 0.14911739 0.21528706 0.17057991 -406.82125 0 772000 -406.82125 -406.82125 0.00058558902 0.019677997 0.0046431477 -0.022564378 -406.82125 0 772100 -406.82125 -406.82125 -4.5855835e-05 -0.0021065129 0.00071961254 0.0012493328 -406.82125 0 772200 -406.82125 -406.82125 1.7208888e-07 1.51314e-05 -5.1649635e-06 -9.4501703e-06 -406.82125 0 772300 -406.82125 -406.82125 2.1291771e-09 4.8174698e-09 3.5250592e-09 -1.9549976e-09 -406.82125 0 772368 -406.82125 -406.82125 2.9439916e-09 -5.1069555e-09 -1.1683314e-09 1.5107262e-08 -406.82125 0 Loop time of 0.38921 on 1 procs for 859 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.818741134 -406.82125479 -406.82125479 Force two-norm initial, final = 0.724152 1.53404e-11 Force max component initial, final = 0.670253 1.29528e-11 Final line search alpha, max atom move = 1 1.29528e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.308 | 0.308 | 0.308 | 0.0 | 79.13 Neigh | 0.017171 | 0.017171 | 0.017171 | 0.0 | 4.41 Comm | 0.016339 | 0.016339 | 0.016339 | 0.0 | 4.20 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.04 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.17 Other | | 0.04689 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772368 -406.77698 -406.77698 188.42266 -82.011719 10.305133 636.97457 -406.77698 0 772400 -406.77851 -406.77851 23.950072 54.176601 -5.5232203 23.196833 -406.77851 0 772500 -406.77863 -406.77863 -16.771673 -24.425174 -12.757934 -13.131911 -406.77863 0 772600 -406.77863 -406.77863 -0.52195562 0.4904499 0.1956739 -2.2519907 -406.77863 0 772700 -406.77863 -406.77863 -0.62503316 -0.14763709 -0.77819591 -0.94926649 -406.77863 0 772800 -406.77863 -406.77863 0.014149262 0.01301978 -0.00560641 0.035034415 -406.77863 0 772862 -406.77863 -406.77863 0.0013399998 0.020259483 -0.005493617 -0.010745866 -406.77863 0 Loop time of 0.250722 on 1 procs for 494 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.776979981 -406.778630715 -406.778630715 Force two-norm initial, final = 0.57601 2.02978e-05 Force max component initial, final = 0.546293 1.73795e-05 Final line search alpha, max atom move = 1 1.73795e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19321 | 0.19321 | 0.19321 | 0.0 | 77.06 Neigh | 0.015726 | 0.015726 | 0.015726 | 0.0 | 6.27 Comm | 0.010646 | 0.010646 | 0.010646 | 0.0 | 4.25 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.04 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.17 Other | | 0.03063 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772862 -406.75055 -406.75055 142.76053 -25.837385 14.009041 440.10992 -406.75055 0 772900 -406.75133 -406.75133 -68.764148 -31.490672 -131.68292 -43.118852 -406.75133 0 773000 -406.75138 -406.75138 -0.32914483 8.0703375 -5.0714877 -3.9862843 -406.75138 0 773100 -406.75138 -406.75138 1.6459028 4.1533085 -0.18433611 0.96873607 -406.75138 0 773200 -406.75138 -406.75138 0.10873331 0.03276178 0.16755813 0.12588002 -406.75138 0 773221 -406.75138 -406.75138 -0.001383444 -0.033884852 -0.036287335 0.066021855 -406.75138 0 Loop time of 0.182273 on 1 procs for 359 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.750550192 -406.751382585 -406.751382585 Force two-norm initial, final = 0.396702 7.52192e-05 Force max component initial, final = 0.377526 5.66331e-05 Final line search alpha, max atom move = 1 5.66331e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13384 | 0.13384 | 0.13384 | 0.0 | 73.43 Neigh | 0.018739 | 0.018739 | 0.018739 | 0.0 | 10.28 Comm | 0.0080793 | 0.0080793 | 0.0080793 | 0.0 | 4.43 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.05 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.18 Other | | 0.0212 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773221 -406.73821 -406.73821 68.795981 -11.416347 6.983459 210.82083 -406.73821 0 773300 -406.73845 -406.73845 -5.6078525 -11.002582 3.9910965 -9.8120717 -406.73845 0 773400 -406.73845 -406.73845 -1.5858717 -3.7752187 -0.4175425 -0.56485375 -406.73845 0 773500 -406.73846 -406.73846 -0.42236208 -0.76409274 0.099059744 -0.60205323 -406.73846 0 773600 -406.73846 -406.73846 1.32083 2.5673396 1.107231 0.2879195 -406.73846 0 773700 -406.73846 -406.73846 0.12093582 0.10459801 0.16131761 0.096891859 -406.73846 0 773800 -406.73846 -406.73846 0.22428951 0.38109813 0.18318609 0.10858432 -406.73846 0 773900 -406.73846 -406.73846 0.12889067 0.11628757 0.10840485 0.16197958 -406.73846 0 774000 -406.73846 -406.73846 -0.081499928 -0.12247087 -0.24563713 0.12360822 -406.73846 0 774100 -406.73846 -406.73846 2.3019013e-05 0.00012007237 -6.1023288e-05 1.0007954e-05 -406.73846 0 774200 -406.73846 -406.73846 1.7039254e-05 4.7926822e-05 -1.4757216e-05 1.7948155e-05 -406.73846 0 774277 -406.73846 -406.73846 -4.2772808e-08 -3.9641118e-08 -3.7406576e-08 -5.1270731e-08 -406.73846 0 Loop time of 0.44912 on 1 procs for 1056 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.738214099 -406.738455451 -406.738455451 Force two-norm initial, final = 0.192163 9.93801e-11 Force max component initial, final = 0.180867 4.39861e-11 Final line search alpha, max atom move = 1 4.39861e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36566 | 0.36566 | 0.36566 | 0.0 | 81.42 Neigh | 0.0080013 | 0.0080013 | 0.0080013 | 0.0 | 1.78 Comm | 0.01837 | 0.01837 | 0.01837 | 0.0 | 4.09 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.04 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.17 Other | | 0.05616 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774277 -406.7395 -406.7395 -5.7924418 0.76064545 -0.61381351 -17.524157 -406.7395 0 774300 -406.73955 -406.73955 5.912005 10.079839 1.4815967 6.1745793 -406.73955 0 774400 -406.73956 -406.73956 10.029966 11.493421 13.034834 5.5616411 -406.73956 0 774500 -406.73956 -406.73956 -0.28686007 -0.41352827 -0.47730458 0.030252656 -406.73956 0 774600 -406.73956 -406.73956 -0.27294473 -0.52818063 -0.30128881 0.010635257 -406.73956 0 774700 -406.73956 -406.73956 0.0033550715 0.0018869694 0.0042079623 0.003970283 -406.73956 0 774800 -406.73956 -406.73956 2.3861678e-05 -3.085278e-06 1.4522324e-05 6.0147987e-05 -406.73956 0 774900 -406.73956 -406.73956 -1.7851589e-09 2.0824709e-08 -5.9074132e-08 3.2893947e-08 -406.73956 0 775000 -406.73956 -406.73956 -6.0589601e-09 -3.5588239e-09 -7.7862983e-09 -6.8317579e-09 -406.73956 0 775068 -406.73956 -406.73956 -2.0696848e-10 -1.1681733e-09 3.2065491e-10 2.2661296e-10 -406.73956 0 Loop time of 0.338088 on 1 procs for 791 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.739496168 -406.739561314 -406.739561314 Force two-norm initial, final = 0.0362051 1.69386e-12 Force max component initial, final = 0.0150353 1.00226e-12 Final line search alpha, max atom move = 1 1.00226e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27665 | 0.27665 | 0.27665 | 0.0 | 81.83 Neigh | 0.0056331 | 0.0056331 | 0.0056331 | 0.0 | 1.67 Comm | 0.013678 | 0.013678 | 0.013678 | 0.0 | 4.05 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.17 Other | | 0.04145 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 775068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775068 -406.75442 -406.75442 -79.907891 11.734068 -8.3028748 -243.15487 -406.75442 0 775100 -406.75471 -406.75471 -19.471089 -4.1288049 -29.225352 -25.059111 -406.75471 0 775200 -406.75472 -406.75472 -0.34319312 2.9118235 -1.3735626 -2.5678403 -406.75472 0 775300 -406.75472 -406.75472 0.21508768 0.32838343 0.38264253 -0.065762906 -406.75472 0 775400 -406.75472 -406.75472 -0.10565451 -0.14311806 -0.085517192 -0.088328275 -406.75472 0 775500 -406.75472 -406.75472 -3.651667e-05 -4.1839798e-05 -2.8163805e-05 -3.9546406e-05 -406.75472 0 775600 -406.75472 -406.75472 -2.9297458e-07 -2.7187779e-08 -3.6709518e-07 -4.8464078e-07 -406.75472 0 775700 -406.75472 -406.75472 -7.0287491e-09 -3.4903156e-09 -1.6845429e-08 -7.5050286e-10 -406.75472 0 775707 -406.75472 -406.75472 7.579998e-09 1.530543e-08 -7.7840711e-10 8.2129715e-09 -406.75472 0 Loop time of 0.284878 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.754421102 -406.754724395 -406.754724395 Force two-norm initial, final = 0.220599 1.76098e-11 Force max component initial, final = 0.20862 1.31305e-11 Final line search alpha, max atom move = 1 1.31305e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22632 | 0.22632 | 0.22632 | 0.0 | 79.44 Neigh | 0.011941 | 0.011941 | 0.011941 | 0.0 | 4.19 Comm | 0.011771 | 0.011771 | 0.011771 | 0.0 | 4.13 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.16 Other | | 0.0343 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775707 -406.78337 -406.78337 -147.4195 29.837839 -13.579712 -458.51662 -406.78337 0 775800 -406.78429 -406.78429 -2.327387 -1.1323487 -2.905796 -2.9440162 -406.78429 0 775900 -406.78429 -406.78429 -12.355963 -10.274368 -14.624067 -12.169454 -406.78429 0 776000 -406.7843 -406.7843 0.12950001 0.10912233 0.17314109 0.10623661 -406.7843 0 776100 -406.7843 -406.7843 0.0020817901 0.0021718687 0.0017368859 0.0023366156 -406.7843 0 776200 -406.7843 -406.7843 1.0268754e-06 2.3903241e-06 -3.6305715e-06 4.3208737e-06 -406.7843 0 776233 -406.7843 -406.7843 2.178198e-07 1.5621831e-07 3.2872482e-07 1.6851627e-07 -406.7843 0 Loop time of 0.251574 on 1 procs for 526 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.783369543 -406.784296228 -406.784296228 Force two-norm initial, final = 0.412945 1.60594e-09 Force max component initial, final = 0.393364 3.48129e-10 Final line search alpha, max atom move = 1 3.48129e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19505 | 0.19505 | 0.19505 | 0.0 | 77.53 Neigh | 0.015106 | 0.015106 | 0.015106 | 0.0 | 6.00 Comm | 0.010709 | 0.010709 | 0.010709 | 0.0 | 4.26 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.19 Other | | 0.03015 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776233 -406.82786 -406.82786 -174.6302 105.0784 -4.3831318 -624.58588 -406.82786 0 776300 -406.82953 -406.82953 -13.950549 -17.749294 -24.890548 0.78819636 -406.82953 0 776400 -406.82955 -406.82955 -1.065932 -5.7364167 3.2549676 -0.71634678 -406.82955 0 776500 -406.82955 -406.82955 -0.28040619 -0.49510668 -0.42922105 0.083109172 -406.82955 0 776600 -406.82955 -406.82955 0.0071954055 -0.26894997 0.071070655 0.21946553 -406.82955 0 776700 -406.82955 -406.82955 -0.023927865 -0.031756057 -0.019515102 -0.020512436 -406.82955 0 776800 -406.82955 -406.82955 0.00017773704 0.00017016654 0.00022424789 0.00013879668 -406.82955 0 776900 -406.82955 -406.82955 -7.5977903e-05 -5.3815239e-05 -9.9744092e-05 -7.4374378e-05 -406.82955 0 777000 -406.82955 -406.82955 -4.323102e-10 -4.1767206e-08 -6.4785258e-08 1.0525553e-07 -406.82955 0 777100 -406.82955 -406.82955 -9.7888874e-09 -3.654443e-08 5.5565618e-09 1.621206e-09 -406.82955 0 777200 -406.82955 -406.82955 2.7954587e-09 6.207038e-09 -4.6429283e-10 2.6436308e-09 -406.82955 0 777213 -406.82955 -406.82955 1.3164023e-09 1.5398424e-09 8.0269e-10 1.6066746e-09 -406.82955 0 Loop time of 0.482385 on 1 procs for 980 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.827855332 -406.829551021 -406.829551021 Force two-norm initial, final = 0.567315 2.55448e-12 Force max component initial, final = 0.535755 1.37822e-12 Final line search alpha, max atom move = 1 1.37822e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38764 | 0.38764 | 0.38764 | 0.0 | 80.36 Neigh | 0.011845 | 0.011845 | 0.011845 | 0.0 | 2.46 Comm | 0.019872 | 0.019872 | 0.019872 | 0.0 | 4.12 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.04 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.18 Other | | 0.06197 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777213 -406.89084 -406.89084 -154.10151 253.69414 20.673443 -736.67211 -406.89084 0 777300 -406.89327 -406.89327 -56.147487 -78.295318 -97.367882 7.220739 -406.89327 0 777400 -406.89331 -406.89331 0.61428106 -1.9392552 2.1878017 1.5942967 -406.89331 0 777500 -406.89331 -406.89331 0.89827223 0.65829631 0.87961395 1.1569064 -406.89331 0 777600 -406.89331 -406.89331 -0.28512763 -0.38350145 -0.24461814 -0.22726331 -406.89331 0 777700 -406.89331 -406.89331 -0.11776393 -0.18020517 -0.14904512 -0.024041512 -406.89331 0 777800 -406.89331 -406.89331 -0.10835552 -0.077635618 -0.10702141 -0.14040952 -406.89331 0 777900 -406.89331 -406.89331 -0.051600893 -0.053293925 -0.031871741 -0.069637014 -406.89331 0 778000 -406.89331 -406.89331 0.0058196333 -0.028057738 0.043577089 0.0019395484 -406.89331 0 778100 -406.89331 -406.89331 -0.00023099344 -0.00030179331 -0.0001614424 -0.00022974459 -406.89331 0 778129 -406.89331 -406.89331 3.9180769e-06 1.2991567e-05 6.4011152e-06 -7.6384514e-06 -406.89331 0 Loop time of 0.414529 on 1 procs for 916 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.890839603 -406.893309383 -406.893309383 Force two-norm initial, final = 0.695732 4.01219e-08 Force max component initial, final = 0.631776 1.11378e-08 Final line search alpha, max atom move = 1 1.11378e-08 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32991 | 0.32991 | 0.32991 | 0.0 | 79.59 Neigh | 0.016461 | 0.016461 | 0.016461 | 0.0 | 3.97 Comm | 0.017204 | 0.017204 | 0.017204 | 0.0 | 4.15 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.04 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.17 Other | | 0.05011 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778129 -406.97595 -406.97595 -98.928433 453.11668 57.432142 -807.33412 -406.97595 0 778200 -406.97895 -406.97895 -51.652679 -29.467095 -55.458435 -70.032508 -406.97895 0 778300 -406.97902 -406.97902 -1.8697392 -1.0035761 -3.5885291 -1.0171123 -406.97902 0 778400 -406.97902 -406.97902 1.5329566 2.084041 0.45540584 2.0594228 -406.97902 0 778500 -406.97902 -406.97902 0.05534755 0.080112207 0.043707591 0.042222852 -406.97902 0 778600 -406.97902 -406.97902 0.00051005293 -0.0004560546 0.0039087413 -0.0019225279 -406.97902 0 778700 -406.97902 -406.97902 -0.00025364013 -0.00035627707 -0.00019564498 -0.00020899833 -406.97902 0 778744 -406.97902 -406.97902 -4.9494267e-05 -9.2340082e-05 -3.2085912e-05 -2.4056806e-05 -406.97902 0 Loop time of 0.283034 on 1 procs for 615 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.97594885 -406.979020518 -406.979020518 Force two-norm initial, final = 0.823243 1.15028e-07 Force max component initial, final = 0.692231 7.91411e-08 Final line search alpha, max atom move = 1 7.91411e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21895 | 0.21895 | 0.21895 | 0.0 | 77.36 Neigh | 0.019017 | 0.019017 | 0.019017 | 0.0 | 6.72 Comm | 0.011893 | 0.011893 | 0.011893 | 0.0 | 4.20 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.16 Other | | 0.03264 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778744 -407.08436 -407.08436 19.794484 718.75298 121.57659 -780.94612 -407.08436 0 778800 -407.08727 -407.08727 -13.2935 9.4623337 -28.662172 -20.680663 -407.08727 0 778900 -407.08735 -407.08735 -1.3469241 -0.51190113 -2.5413098 -0.9875614 -407.08735 0 779000 -407.08735 -407.08735 -0.18709185 0.66791811 -0.83703245 -0.39216121 -407.08735 0 779100 -407.08735 -407.08735 -0.019126164 -0.18065567 0.095651156 0.02762602 -407.08735 0 779200 -407.08735 -407.08735 4.2130511e-05 -0.00064743108 0.00032750277 0.00044631984 -407.08735 0 779300 -407.08735 -407.08735 2.4370019e-05 6.0493442e-05 4.4610225e-05 -3.1993611e-05 -407.08735 0 779400 -407.08735 -407.08735 2.8434328e-09 3.2878798e-08 -1.2486807e-07 1.0051957e-07 -407.08735 0 779480 -407.08735 -407.08735 -7.0055762e-08 -1.0010267e-07 3.1794531e-09 -1.1324407e-07 -407.08735 0 Loop time of 0.327794 on 1 procs for 736 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.084357566 -407.087347425 -407.087347425 Force two-norm initial, final = 0.939015 1.31257e-10 Force max component initial, final = 0.669479 9.71095e-11 Final line search alpha, max atom move = 1 9.71095e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26162 | 0.26162 | 0.26162 | 0.0 | 79.81 Neigh | 0.013211 | 0.013211 | 0.013211 | 0.0 | 4.03 Comm | 0.01341 | 0.01341 | 0.01341 | 0.0 | 4.09 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.17 Other | | 0.03889 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 52 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779480 -407.21208 -407.21208 248.05368 1148.2813 209.50715 -613.62743 -407.21208 0 779500 -407.21392 -407.21392 -25.351241 -95.290053 18.099352 1.1369769 -407.21392 0 779600 -407.2142 -407.2142 -8.6426159 -7.8842618 -15.441296 -2.60229 -407.2142 0 779700 -407.21423 -407.21423 1.468281 0.51055925 2.4339231 1.4603605 -407.21423 0 779800 -407.21423 -407.21423 0.68213819 1.0279482 -0.20608851 1.2245549 -407.21423 0 779900 -407.21423 -407.21423 -0.15661018 0.18617656 -0.14954985 -0.50645724 -407.21423 0 780000 -407.21423 -407.21423 -0.023778972 0.0076204092 -0.0083269186 -0.070630407 -407.21423 0 780022 -407.21423 -407.21423 -0.012093773 -0.0095000458 -0.0041964494 -0.022584823 -407.21423 0 Loop time of 0.240163 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.212078204 -407.214226056 -407.214226056 Force two-norm initial, final = 1.14261 2.18856e-05 Force max component initial, final = 0.984288 1.9369e-05 Final line search alpha, max atom move = 1 1.9369e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18454 | 0.18454 | 0.18454 | 0.0 | 76.84 Neigh | 0.01621 | 0.01621 | 0.01621 | 0.0 | 6.75 Comm | 0.010413 | 0.010413 | 0.010413 | 0.0 | 4.34 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.04 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.16 Other | | 0.02854 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780022 -407.35094 -407.35094 546.69861 1701.5775 295.96708 -357.44872 -407.35094 0 780100 -407.35231 -407.35231 -16.035517 -54.91402 11.599399 -4.7919311 -407.35231 0 780200 -407.35233 -407.35233 -0.96234663 -1.8717233 -0.16674847 -0.84856807 -407.35233 0 780300 -407.35234 -407.35234 -2.1383658 -0.92617533 -8.9346371 3.4457151 -407.35234 0 780400 -407.35234 -407.35234 0.0050079059 -0.074469989 0.035783203 0.053710503 -407.35234 0 780500 -407.35234 -407.35234 -0.00086792468 -0.0011648313 -0.00054135537 -0.00089758739 -407.35234 0 780571 -407.35234 -407.35234 -2.9460901e-05 -3.4364775e-05 -1.5646498e-05 -3.8371432e-05 -407.35234 0 Loop time of 0.263476 on 1 procs for 549 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.350935846 -407.352339241 -407.352339241 Force two-norm initial, final = 1.51562 5.12135e-08 Force max component initial, final = 1.4587 3.29185e-08 Final line search alpha, max atom move = 1 3.29185e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19637 | 0.19637 | 0.19637 | 0.0 | 74.53 Neigh | 0.023893 | 0.023893 | 0.023893 | 0.0 | 9.07 Comm | 0.011737 | 0.011737 | 0.011737 | 0.0 | 4.45 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.16 Other | | 0.03097 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780571 -407.4936 -407.4936 856.92909 2249.476 373.85962 -52.548381 -407.4936 0 780600 -407.49489 -407.49489 1.0254257 -0.052533677 -0.88162425 4.0104349 -407.49489 0 780700 -407.49491 -407.49491 -0.19896145 -2.2315418 0.19461146 1.440046 -407.49491 0 780800 -407.49491 -407.49491 0.41421464 0.69402181 -1.0658109 1.614433 -407.49491 0 780900 -407.49491 -407.49491 -0.42978026 -1.4070952 0.80970126 -0.69194686 -407.49491 0 781000 -407.49491 -407.49491 0.086919166 0.041897895 0.09809677 0.12076283 -407.49491 0 781100 -407.49491 -407.49491 -0.03172038 -0.093785191 -0.010911855 0.0095359063 -407.49491 0 781200 -407.49491 -407.49491 -0.0056454116 0.048152515 -0.0065099493 -0.0585788 -407.49491 0 781300 -407.49491 -407.49491 0.037983897 0.042819147 0.024294176 0.046838367 -407.49491 0 781400 -407.49491 -407.49491 0.00012710787 0.0015714586 0.00012677129 -0.0013169063 -407.49491 0 781500 -407.49491 -407.49491 -3.773526e-06 -1.856593e-05 1.6309974e-05 -9.0646222e-06 -407.49491 0 781600 -407.49491 -407.49491 -6.2526753e-06 -6.8977518e-06 -5.7966773e-06 -6.0635967e-06 -407.49491 0 781644 -407.49491 -407.49491 -5.4001115e-10 3.122677e-09 1.0072508e-08 -1.4815218e-08 -407.49491 0 Loop time of 0.477796 on 1 procs for 1073 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.493595734 -407.494914581 -407.494914581 Force two-norm initial, final = 1.95668 2.96958e-10 Force max component initial, final = 1.92905 5.9575e-11 Final line search alpha, max atom move = 1 5.9575e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38323 | 0.38323 | 0.38323 | 0.0 | 80.21 Neigh | 0.012963 | 0.012963 | 0.012963 | 0.0 | 2.71 Comm | 0.020207 | 0.020207 | 0.020207 | 0.0 | 4.23 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.04 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.18 Other | | 0.06034 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781644 -407.63451 -407.63451 641.30561 1745.3814 343.47349 -164.93808 -407.63451 0 781700 -407.63571 -407.63571 24.5345 36.869922 23.171187 13.56239 -407.63571 0 781800 -407.63573 -407.63573 -0.43523973 -0.36538885 -1.0863613 0.14603099 -407.63573 0 781900 -407.63574 -407.63574 -0.30455885 -0.28160886 -0.25884512 -0.37322256 -407.63574 0 782000 -407.63574 -407.63574 -0.045832443 -0.027489424 -0.02267835 -0.087329556 -407.63574 0 782100 -407.63574 -407.63574 -0.00089153455 0.00040487825 -0.0014622644 -0.0016172175 -407.63574 0 782200 -407.63574 -407.63574 -4.9967089e-05 5.1724036e-05 -4.8596535e-05 -0.00015302877 -407.63574 0 782300 -407.63574 -407.63574 -1.345635e-05 -2.6866914e-05 2.7523206e-05 -4.1025343e-05 -407.63574 0 782400 -407.63574 -407.63574 -5.7645424e-08 -5.044017e-08 -7.0652748e-08 -5.1843354e-08 -407.63574 0 782433 -407.63574 -407.63574 -1.5532638e-10 -2.1692938e-09 -4.9917618e-10 2.2024908e-09 -407.63574 0 Loop time of 0.365954 on 1 procs for 789 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.634509382 -407.635738712 -407.635738712 Force two-norm initial, final = 1.53522 9.96533e-12 Force max component initial, final = 1.49766 2.0406e-12 Final line search alpha, max atom move = 1 2.0406e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28916 | 0.28916 | 0.28916 | 0.0 | 79.02 Neigh | 0.0166 | 0.0166 | 0.0166 | 0.0 | 4.54 Comm | 0.015376 | 0.015376 | 0.015376 | 0.0 | 4.20 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.04 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.17 Other | | 0.04402 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782433 -407.76326 -407.76326 -286.71982 -180.37806 188.75563 -868.53702 -407.76326 0 782500 -407.76849 -407.76849 -170.61576 -60.42024 -133.76862 -317.65844 -407.76849 0 782600 -407.76866 -407.76866 -4.8638877 -2.1437372 0.58237587 -13.030302 -407.76866 0 782700 -407.76869 -407.76869 -0.99558492 0.85969719 -1.7711552 -2.0752968 -407.76869 0 782800 -407.7687 -407.7687 -0.047241142 3.5879116 -2.7855953 -0.94403966 -407.7687 0 782900 -407.7687 -407.7687 0.049514516 0.31054028 0.18578001 -0.34777675 -407.7687 0 783000 -407.7687 -407.7687 -0.097728744 -0.023935321 -0.083851823 -0.18539909 -407.7687 0 783100 -407.7687 -407.7687 0.01294082 0.033291996 0.0039224446 0.0016080186 -407.7687 0 783200 -407.7687 -407.7687 -0.00080537245 -0.00084553411 -0.00075473364 -0.00081584961 -407.7687 0 783300 -407.7687 -407.7687 -3.3057825e-05 -7.5985578e-05 9.8926005e-06 -3.3080496e-05 -407.7687 0 783400 -407.7687 -407.7687 -1.6206975e-07 -1.857374e-07 -2.1693161e-07 -8.3540253e-08 -407.7687 0 783500 -407.7687 -407.7687 1.6177394e-09 1.0853942e-08 -5.0365748e-09 -9.6414913e-10 -407.7687 0 783520 -407.7687 -407.7687 -2.180463e-09 5.6687424e-10 -3.4658791e-09 -3.6423843e-09 -407.7687 0 Loop time of 0.50703 on 1 procs for 1087 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.763257513 -407.768697883 -407.768697883 Force two-norm initial, final = 0.828404 5.10524e-12 Force max component initial, final = 0.745597 3.12744e-12 Final line search alpha, max atom move = 1 3.12744e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38626 | 0.38626 | 0.38626 | 0.0 | 76.18 Neigh | 0.038882 | 0.038882 | 0.038882 | 0.0 | 7.67 Comm | 0.022023 | 0.022023 | 0.022023 | 0.0 | 4.34 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.04 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.17 Other | | 0.05882 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783520 -407.87866 -407.87866 -1032.3435 -1782.6178 87.340068 -1401.7528 -407.87866 0 783600 -407.88892 -407.88892 -41.318313 -79.413469 30.275867 -74.817338 -407.88892 0 783700 -407.88907 -407.88907 -1.171055 -0.50507731 -2.4091328 -0.5989549 -407.88907 0 783800 -407.88907 -407.88907 0.35731351 1.3257649 0.071000413 -0.32482477 -407.88907 0 783900 -407.88908 -407.88908 0.2279017 -0.057231171 0.58866498 0.1522713 -407.88908 0 784000 -407.88908 -407.88908 -0.0063159354 -0.010986753 0.0017036124 -0.0096646656 -407.88908 0 784100 -407.88908 -407.88908 0.0039994135 0.0048501294 0.011336039 -0.0041879283 -407.88908 0 784200 -407.88908 -407.88908 0.028692107 0.021439337 0.0049477885 0.059689195 -407.88908 0 784229 -407.88908 -407.88908 0.00061532325 0.015553209 -0.0094537637 -0.0042534758 -407.88908 0 Loop time of 0.322509 on 1 procs for 709 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.878656616 -407.889075119 -407.889075119 Force two-norm initial, final = 1.98593 1.74512e-05 Force max component initial, final = 1.52998 1.33495e-05 Final line search alpha, max atom move = 1 1.33495e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24643 | 0.24643 | 0.24643 | 0.0 | 76.41 Neigh | 0.023169 | 0.023169 | 0.023169 | 0.0 | 7.18 Comm | 0.014164 | 0.014164 | 0.014164 | 0.0 | 4.39 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.17 Other | | 0.0381 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784229 -407.98022 -407.98022 -1040.4736 -1951.1982 124.16681 -1294.3894 -407.98022 0 784300 -407.98942 -407.98942 -1.5918844 -15.401395 4.8768473 5.7488946 -407.98942 0 784400 -407.98956 -407.98956 -2.4254732 -0.26175111 -2.7291754 -4.2854931 -407.98956 0 784500 -407.98957 -407.98957 -0.46878908 -0.48968631 -0.66643691 -0.25024403 -407.98957 0 784600 -407.98957 -407.98957 0.20488785 0.19534261 0.085183045 0.33413789 -407.98957 0 784700 -407.98957 -407.98957 0.001600107 0.00075240268 0.00052461295 0.0035233054 -407.98957 0 784790 -407.98957 -407.98957 8.7122192e-05 4.2154549e-05 3.2297455e-05 0.00018691457 -407.98957 0 Loop time of 0.263736 on 1 procs for 561 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.980217678 -407.989571265 -407.989571265 Force two-norm initial, final = 2.0441 1.67992e-07 Force max component initial, final = 1.67349 1.6026e-07 Final line search alpha, max atom move = 1 1.6026e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19628 | 0.19628 | 0.19628 | 0.0 | 74.42 Neigh | 0.024832 | 0.024832 | 0.024832 | 0.0 | 9.42 Comm | 0.011606 | 0.011606 | 0.011606 | 0.0 | 4.40 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.18 Other | | 0.03048 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784790 -408.05471 -408.05471 -759.01398 -1555.4729 210.15399 -931.72307 -408.05471 0 784800 -408.05881 -408.05881 -32.890112 -38.878539 99.492995 -159.28479 -408.05881 0 784900 -408.05995 -408.05995 -6.2485374 -3.056664 -6.1470881 -9.5418601 -408.05995 0 785000 -408.05996 -408.05996 3.9023582 4.9244113 0.098913947 6.6837492 -408.05996 0 785100 -408.05996 -408.05996 -0.18491376 -0.50507212 -0.82195617 0.77228701 -408.05996 0 785200 -408.05996 -408.05996 -0.25141538 -0.3302604 -0.22390978 -0.20007597 -408.05996 0 785300 -408.05996 -408.05996 -0.36650473 -0.30892967 -0.32886317 -0.46172135 -408.05996 0 785400 -408.05996 -408.05996 -0.2159695 -0.23075665 -0.24415477 -0.17299708 -408.05996 0 785500 -408.05996 -408.05996 0.0065643506 0.0041136266 0.10701621 -0.09143678 -408.05996 0 785600 -408.05996 -408.05996 -0.00024722052 0.0029842557 -0.0002069713 -0.003518946 -408.05996 0 785700 -408.05996 -408.05996 -0.0007271969 -0.00062948384 -0.00099690999 -0.00055519687 -408.05996 0 785786 -408.05996 -408.05996 6.4960507e-07 3.1024478e-06 1.9549338e-06 -3.1085664e-06 -408.05996 0 Loop time of 0.465864 on 1 procs for 996 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.054714056 -408.059962014 -408.059962014 Force two-norm initial, final = 1.5878 8.15173e-09 Force max component initial, final = 1.33317 2.66368e-09 Final line search alpha, max atom move = 1 2.66368e-09 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3638 | 0.3638 | 0.3638 | 0.0 | 78.09 Neigh | 0.022568 | 0.022568 | 0.022568 | 0.0 | 4.84 Comm | 0.01984 | 0.01984 | 0.01984 | 0.0 | 4.26 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.04 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.18 Other | | 0.05865 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785786 -408.09518 -408.09518 -440.75412 -1075.4419 290.97721 -537.79764 -408.09518 0 785800 -408.09705 -408.09705 -54.437945 -112.62712 67.617559 -118.30427 -408.09705 0 785900 -408.09731 -408.09731 -2.3208712 -1.7496013 -3.2907109 -1.9223014 -408.09731 0 786000 -408.09732 -408.09732 0.61012791 0.70128895 0.55139962 0.57769515 -408.09732 0 786100 -408.09732 -408.09732 0.64695243 1.3587992 0.95679999 -0.37474188 -408.09732 0 786200 -408.09732 -408.09732 -0.098963949 0.12450728 -0.42612626 0.0047271306 -408.09732 0 786300 -408.09732 -408.09732 -0.010114566 -0.013741863 -0.016063997 -0.00053783693 -408.09732 0 786400 -408.09732 -408.09732 -0.00019432033 -0.00050194314 0.0001305888 -0.00021160666 -408.09732 0 786500 -408.09732 -408.09732 -1.8372081e-05 -4.5419525e-05 -3.8892514e-05 2.9195797e-05 -408.09732 0 786600 -408.09732 -408.09732 5.7141665e-08 3.4465761e-08 -1.7016258e-08 1.5397549e-07 -408.09732 0 786639 -408.09732 -408.09732 -5.8820593e-09 1.210031e-09 -2.8768288e-08 9.9120793e-09 -408.09732 0 Loop time of 0.373566 on 1 procs for 853 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.095178003 -408.097316784 -408.097316784 Force two-norm initial, final = 1.07286 3.83473e-11 Force max component initial, final = 0.921284 2.46261e-11 Final line search alpha, max atom move = 1 2.46261e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2976 | 0.2976 | 0.2976 | 0.0 | 79.66 Neigh | 0.012306 | 0.012306 | 0.012306 | 0.0 | 3.29 Comm | 0.015763 | 0.015763 | 0.015763 | 0.0 | 4.22 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.18 Other | | 0.04711 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 47 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 : 786639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786639 -408.10429 -408.10429 -95.220515 -585.53098 396.50067 -96.631235 -408.10429 0 786700 -408.10486 -408.10486 -9.8313623 -8.4716617 -15.011129 -6.0112958 -408.10486 0 786800 -408.10487 -408.10487 -0.64843444 -0.8359679 -0.48747912 -0.62185629 -408.10487 0 786900 -408.10487 -408.10487 -0.046038675 -0.056102899 0.043790287 -0.12580341 -408.10487 0 787000 -408.10487 -408.10487 0.0046655332 -0.0076820154 0.073189942 -0.051511327 -408.10487 0 787100 -408.10487 -408.10487 -0.0040132005 -0.0033109827 -0.0031153918 -0.005613227 -408.10487 0 787200 -408.10487 -408.10487 -8.9358782e-05 -0.00017483239 -2.2236101e-05 -7.1007854e-05 -408.10487 0 787300 -408.10487 -408.10487 -7.447014e-07 1.3225363e-06 -4.4474614e-06 8.908209e-07 -408.10487 0 787400 -408.10487 -408.10487 -3.7843692e-09 4.9150181e-09 -8.8107576e-09 -7.4573682e-09 -408.10487 0 787422 -408.10487 -408.10487 -3.9033611e-08 -1.0746063e-08 -6.0591218e-08 -4.5763554e-08 -408.10487 0 Loop time of 0.345505 on 1 procs for 783 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.104285935 -408.104873814 -408.104873814 Force two-norm initial, final = 0.616083 6.58275e-11 Force max component initial, final = 0.501455 5.18683e-11 Final line search alpha, max atom move = 1 5.18683e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28207 | 0.28207 | 0.28207 | 0.0 | 81.64 Neigh | 0.0028183 | 0.0028183 | 0.0028183 | 0.0 | 0.82 Comm | 0.014198 | 0.014198 | 0.014198 | 0.0 | 4.11 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.04 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.18 Other | | 0.04564 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 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 : 787422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787422 -408.0867 -408.0867 189.6471 -264.74144 567.57882 266.10392 -408.0867 0 787500 -408.08721 -408.08721 -1.1513826 -1.297814 -0.91702878 -1.239305 -408.08721 0 787600 -408.08722 -408.08722 0.39874817 -1.5225582 -2.4504816 5.1692843 -408.08722 0 787700 -408.08722 -408.08722 -0.24176776 0.11190686 -0.95034522 0.11313508 -408.08722 0 787800 -408.08722 -408.08722 0.0095120254 -0.0017193596 -0.01396807 0.044223506 -408.08722 0 787895 -408.08722 -408.08722 -0.00079796833 -0.00080096033 -0.00076078218 -0.00083216248 -408.08722 0 Loop time of 0.20412 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.086702385 -408.087217872 -408.087217872 Force two-norm initial, final = 0.587737 1.53534e-06 Force max component initial, final = 0.486052 7.12669e-07 Final line search alpha, max atom move = 1 7.12669e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16029 | 0.16029 | 0.16029 | 0.0 | 78.53 Neigh | 0.010082 | 0.010082 | 0.010082 | 0.0 | 4.94 Comm | 0.0086775 | 0.0086775 | 0.0086775 | 0.0 | 4.25 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.03 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.17 Other | | 0.02467 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 787895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787895 -408.04595 -408.04595 400.74829 -116.79784 778.76656 540.27614 -408.04595 0 787900 -408.04656 -408.04656 237.51445 -235.59967 13.322841 934.8202 -408.04656 0 788000 -408.04721 -408.04721 -1.2635318 -4.5456366 2.8141222 -2.059081 -408.04721 0 788100 -408.04721 -408.04721 -0.99703653 4.7611013 -3.2441474 -4.5080636 -408.04721 0 788200 -408.04721 -408.04721 -0.17816987 -0.35794099 -0.71087215 0.53430352 -408.04721 0 788241 -408.04721 -408.04721 0.0045103978 0.018739768 0.0093952136 -0.014603788 -408.04721 0 Loop time of 0.160825 on 1 procs for 346 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.045946865 -408.04721131 -408.04721131 Force two-norm initial, final = 0.828721 3.67369e-05 Force max component initial, final = 0.666991 1.60588e-05 Final line search alpha, max atom move = 1 1.60588e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11545 | 0.11545 | 0.11545 | 0.0 | 71.78 Neigh | 0.019276 | 0.019276 | 0.019276 | 0.0 | 11.99 Comm | 0.007391 | 0.007391 | 0.007391 | 0.0 | 4.60 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.03 Modify | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.16 Other | | 0.01841 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788241 -407.98552 -407.98552 586.01288 22.590033 973.44886 761.99976 -407.98552 0 788300 -407.98771 -407.98771 -5.4749394 -14.510415 -29.64764 27.733237 -407.98771 0 788400 -407.98777 -407.98777 11.135334 5.4653644 11.103425 16.837213 -407.98777 0 788500 -407.98777 -407.98777 -0.10633067 -0.10114214 -0.14948675 -0.068363114 -407.98777 0 788600 -407.98777 -407.98777 0.042974015 0.063644172 0.006517112 0.058760762 -407.98777 0 788700 -407.98777 -407.98777 0.00078006007 0.00038403277 0.0011796646 0.0007764828 -407.98777 0 788800 -407.98777 -407.98777 2.891384e-09 -7.1662005e-08 6.6902936e-08 1.3433221e-08 -407.98777 0 788900 -407.98777 -407.98777 7.4717458e-09 2.2977587e-09 1.1427939e-08 8.6895397e-09 -407.98777 0 788977 -407.98777 -407.98777 3.2945692e-10 5.7593269e-09 -6.9637491e-10 -4.0745812e-09 -407.98777 0 Loop time of 0.318559 on 1 procs for 736 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.985515751 -407.987766935 -407.987766935 Force two-norm initial, final = 1.07504 6.21427e-12 Force max component initial, final = 0.833946 4.93707e-12 Final line search alpha, max atom move = 1 4.93707e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24407 | 0.24407 | 0.24407 | 0.0 | 76.62 Neigh | 0.01862 | 0.01862 | 0.01862 | 0.0 | 5.85 Comm | 0.014243 | 0.014243 | 0.014243 | 0.0 | 4.47 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.04 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.17 Other | | 0.04097 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788977 -407.9106 -407.9106 742.57859 167.55833 1137.1476 923.02986 -407.9106 0 789000 -407.91359 -407.91359 -3.6012324 -22.741301 -66.724703 78.662306 -407.91359 0 789100 -407.91389 -407.91389 -3.9816528 3.3284083 -25.751254 10.477887 -407.91389 0 789200 -407.9139 -407.9139 -0.089392018 -1.1148705 0.55926847 0.28742595 -407.9139 0 789300 -407.9139 -407.9139 -0.35413195 -0.43207662 0.12052538 -0.75084462 -407.9139 0 789400 -407.9139 -407.9139 0.023479597 0.012664893 0.033231521 0.024542378 -407.9139 0 789496 -407.9139 -407.9139 0.0015959602 0.0013082483 0.0017903123 0.00168932 -407.9139 0 Loop time of 0.228254 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.910597887 -407.913899986 -407.913899986 Force two-norm initial, final = 1.28285 2.39642e-06 Force max component initial, final = 0.974547 1.53432e-06 Final line search alpha, max atom move = 1 1.53432e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16923 | 0.16923 | 0.16923 | 0.0 | 74.14 Neigh | 0.020752 | 0.020752 | 0.020752 | 0.0 | 9.09 Comm | 0.010391 | 0.010391 | 0.010391 | 0.0 | 4.55 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.17 Other | | 0.02743 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789496 -407.82909 -407.82909 783.20266 226.97224 1162.2305 960.40522 -407.82909 0 789500 -407.82981 -407.82981 -391.8578 -991.28455 -290.56236 106.2735 -407.82981 0 789600 -407.83291 -407.83291 4.8835064 1.8090768 9.57176 3.2696824 -407.83291 0 789700 -407.83292 -407.83292 -0.53663539 -0.93020175 -0.83058144 0.15087703 -407.83292 0 789800 -407.83292 -407.83292 -0.22591862 -0.54055498 0.35815786 -0.49535872 -407.83292 0 789900 -407.83292 -407.83292 0.00045608362 0.015621665 -0.013605138 -0.00064827578 -407.83292 0 790000 -407.83292 -407.83292 0.0069426715 0.005491172 0.0090814059 0.0062554367 -407.83292 0 790100 -407.83292 -407.83292 0.00065190846 0.0067566946 0.0026379737 -0.0074389429 -407.83292 0 790200 -407.83292 -407.83292 4.468532e-05 -0.0068019981 -0.0064323575 0.013368412 -407.83292 0 790300 -407.83292 -407.83292 -4.3828827e-05 -5.1891801e-05 -4.5027048e-05 -3.4567632e-05 -407.83292 0 790346 -407.83292 -407.83292 -2.5598527e-08 2.7114898e-07 2.1092033e-09 -3.5005377e-07 -407.83292 0 Loop time of 0.418504 on 1 procs for 850 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.829090755 -407.832922617 -407.832922617 Force two-norm initial, final = 1.32742 4.39957e-10 Force max component initial, final = 0.996519 3.00242e-10 Final line search alpha, max atom move = 1 3.00242e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31907 | 0.31907 | 0.31907 | 0.0 | 76.24 Neigh | 0.023419 | 0.023419 | 0.023419 | 0.0 | 5.60 Comm | 0.018781 | 0.018781 | 0.018781 | 0.0 | 4.49 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.04 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.19 Other | | 0.05628 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790346 -407.75323 -407.75323 626.98896 133.45729 940.13527 807.37432 -407.75323 0 790400 -407.75621 -407.75621 2.265833 14.922158 -6.5300146 -1.5946447 -407.75621 0 790500 -407.75636 -407.75636 7.1555996 7.8059994 -0.039872761 13.700672 -407.75636 0 790600 -407.75636 -407.75636 0.3024304 0.61875865 -0.58220525 0.87073781 -407.75636 0 790700 -407.75636 -407.75636 -0.56255264 -0.43954594 -0.52338641 -0.72472558 -407.75636 0 790800 -407.75636 -407.75636 -0.0049456374 0.0018061795 -0.014642182 -0.0020009096 -407.75636 0 790900 -407.75636 -407.75636 -1.1283002e-05 1.3867649e-05 -3.9075044e-05 -8.6416119e-06 -407.75636 0 790993 -407.75636 -407.75636 -1.3639338e-07 -4.3117034e-08 -2.9697839e-07 -6.9084728e-08 -407.75636 0 Loop time of 0.347771 on 1 procs for 647 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.753230696 -407.756357761 -407.756357761 Force two-norm initial, final = 1.08631 6.20047e-10 Force max component initial, final = 0.806535 2.54808e-10 Final line search alpha, max atom move = 1 2.54808e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25933 | 0.25933 | 0.25933 | 0.0 | 74.57 Neigh | 0.026023 | 0.026023 | 0.026023 | 0.0 | 7.48 Comm | 0.015723 | 0.015723 | 0.015723 | 0.0 | 4.52 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.18 Other | | 0.04594 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790993 -407.69842 -407.69842 366.82945 5.3546282 559.71997 535.41374 -407.69842 0 791000 -407.69947 -407.69947 -121.82439 -28.22979 48.172669 -385.41605 -407.69947 0 791100 -407.70005 -407.70005 -22.646354 -13.909876 -42.355031 -11.674155 -407.70005 0 791200 -407.70006 -407.70006 -1.1982547 -1.6632235 -0.25015099 -1.6813895 -407.70006 0 791300 -407.70006 -407.70006 0.11516937 0.034086674 0.48899775 -0.1775763 -407.70006 0 791400 -407.70006 -407.70006 -0.0068427828 -0.01454528 0.005516706 -0.011499774 -407.70006 0 791470 -407.70006 -407.70006 -0.01380517 -0.0075796753 -0.020641491 -0.013194343 -407.70006 0 Loop time of 0.274079 on 1 procs for 477 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.698423631 -407.70005695 -407.70005695 Force two-norm initial, final = 0.675841 2.20608e-05 Force max component initial, final = 0.480433 1.772e-05 Final line search alpha, max atom move = 1 1.772e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20094 | 0.20094 | 0.20094 | 0.0 | 73.31 Neigh | 0.023977 | 0.023977 | 0.023977 | 0.0 | 8.75 Comm | 0.01238 | 0.01238 | 0.01238 | 0.0 | 4.52 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.19 Other | | 0.03617 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791470 -407.67973 -407.67973 126.94243 -26.126885 154.54678 252.4074 -407.67973 0 791500 -407.68011 -407.68011 13.058667 -1.5562155 53.689225 -12.957008 -407.68011 0 791600 -407.68018 -407.68018 2.4386974 0.26285693 4.2102932 2.842942 -407.68018 0 791700 -407.68018 -407.68018 -0.47522727 -1.0081958 -0.16922943 -0.24825656 -407.68018 0 791800 -407.68018 -407.68018 -0.3828203 -0.56403122 -0.061093358 -0.52333632 -407.68018 0 791900 -407.68018 -407.68018 0.20653878 1.1321136 0.11424442 -0.62674173 -407.68018 0 792000 -407.68018 -407.68018 0.3904038 0.27083469 0.41661834 0.48375837 -407.68018 0 792100 -407.68018 -407.68018 -0.44277583 -0.54953707 -0.46736968 -0.31142072 -407.68018 0 792188 -407.68018 -407.68018 0.0045829957 -0.0023357292 0.0026559883 0.013428728 -407.68018 0 Loop time of 0.358893 on 1 procs for 718 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679731426 -407.680182519 -407.680182519 Force two-norm initial, final = 0.261003 1.77171e-05 Force max component initial, final = 0.216742 1.15319e-05 Final line search alpha, max atom move = 1 1.15319e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27668 | 0.27668 | 0.27668 | 0.0 | 77.09 Neigh | 0.015313 | 0.015313 | 0.015313 | 0.0 | 4.27 Comm | 0.01623 | 0.01623 | 0.01623 | 0.0 | 4.52 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.04 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.19 Other | | 0.04984 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792188 -407.70224 -407.70224 -133.37467 -56.460441 -289.53064 -54.132914 -407.70224 0 792200 -407.70258 -407.70258 -117.44035 -138.10675 -141.35763 -72.85668 -407.70258 0 792300 -407.70268 -407.70268 -0.56759737 1.9210799 -7.2991377 3.6752656 -407.70268 0 792400 -407.70269 -407.70269 0.2215913 0.48512866 0.96959293 -0.78994771 -407.70269 0 792500 -407.70269 -407.70269 -0.26259547 -0.47912181 -0.012275752 -0.29638884 -407.70269 0 792600 -407.70269 -407.70269 -0.0015586829 -0.0019748254 -0.0010645473 -0.0016366761 -407.70269 0 792700 -407.70269 -407.70269 -6.113846e-06 -6.9734999e-06 -3.0851201e-06 -8.2829182e-06 -407.70269 0 792790 -407.70269 -407.70269 -3.8399234e-07 -4.8751964e-07 -2.0313071e-07 -4.6132668e-07 -407.70269 0 Loop time of 0.286682 on 1 procs for 602 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.702243852 -407.702686056 -407.702686056 Force two-norm initial, final = 0.267773 7.17321e-10 Force max component initial, final = 0.248663 4.18648e-10 Final line search alpha, max atom move = 1 4.18648e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2134 | 0.2134 | 0.2134 | 0.0 | 74.44 Neigh | 0.023627 | 0.023627 | 0.023627 | 0.0 | 8.24 Comm | 0.013117 | 0.013117 | 0.013117 | 0.0 | 4.58 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.19 Other | | 0.03589 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 76 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792790 -407.75673 -407.75673 -435.6635 -183.83942 -753.53904 -369.61203 -407.75673 0 792800 -407.75795 -407.75795 -84.646204 -136.5583 66.335161 -183.71547 -407.75795 0 792900 -407.75822 -407.75822 4.7653574 9.4374468 -6.1214203 10.980046 -407.75822 0 793000 -407.75822 -407.75822 -0.21692808 0.63943175 1.4253904 -2.7156064 -407.75822 0 793100 -407.75822 -407.75822 0.083017751 -0.15008107 0.31189088 0.087243448 -407.75822 0 793200 -407.75822 -407.75822 -0.15021927 -0.093648629 -0.083244376 -0.27376481 -407.75822 0 793300 -407.75822 -407.75822 -0.033686987 -0.033944356 -0.036048083 -0.031068522 -407.75822 0 793400 -407.75822 -407.75822 -0.038160312 -0.087787113 -0.034780743 0.0080869195 -407.75822 0 793436 -407.75822 -407.75822 0.011936432 0.0079186157 -0.001918715 0.029809394 -407.75822 0 Loop time of 0.269981 on 1 procs for 646 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.756734725 -407.758222004 -407.758222004 Force two-norm initial, final = 0.751818 2.72353e-05 Force max component initial, final = 0.647098 2.55905e-05 Final line search alpha, max atom move = 1 2.55905e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21195 | 0.21195 | 0.21195 | 0.0 | 78.50 Neigh | 0.011481 | 0.011481 | 0.011481 | 0.0 | 4.25 Comm | 0.01177 | 0.01177 | 0.01177 | 0.0 | 4.36 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.05 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.19 Other | | 0.03416 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 Neighbor list builds = 46 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 : 793436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793436 -407.82687 -407.82687 -659.73059 -317.16929 -1083.2637 -578.75874 -407.82687 0 793500 -407.8294 -407.8294 -13.311374 -21.53325 -4.6839783 -13.716893 -407.8294 0 793600 -407.82944 -407.82944 0.36706126 0.65954407 -0.032731214 0.47437092 -407.82944 0 793700 -407.82944 -407.82944 0.37045477 0.61773073 0.65924275 -0.16560917 -407.82944 0 793800 -407.82944 -407.82944 0.015295009 0.017659018 0.020903782 0.0073222276 -407.82944 0 793900 -407.82944 -407.82944 0.011304473 0.014147835 -0.0037334074 0.02349899 -407.82944 0 794000 -407.82944 -407.82944 0.00016291601 0.0005044976 -0.0015089873 0.0014932377 -407.82944 0 794100 -407.82944 -407.82944 7.3258501e-05 -0.000473026 -0.00056657786 0.0012593794 -407.82944 0 794200 -407.82944 -407.82944 1.4235857e-07 1.1879375e-06 1.0890508e-06 -1.8499126e-06 -407.82944 0 794300 -407.82944 -407.82944 -2.7159365e-09 5.697215e-10 -5.3540741e-09 -3.3634568e-09 -407.82944 0 794338 -407.82944 -407.82944 -2.3398298e-09 -5.2137721e-09 -8.1157976e-09 6.3100802e-09 -407.82944 0 Loop time of 0.41861 on 1 procs for 902 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.826872399 -407.829439006 -407.829439006 Force two-norm initial, final = 1.10661 1.00199e-11 Force max component initial, final = 0.929917 6.96706e-12 Final line search alpha, max atom move = 1 6.96706e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32012 | 0.32012 | 0.32012 | 0.0 | 76.47 Neigh | 0.022771 | 0.022771 | 0.022771 | 0.0 | 5.44 Comm | 0.019052 | 0.019052 | 0.019052 | 0.0 | 4.55 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.04 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.19 Other | | 0.05572 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794338 -407.89885 -407.89885 -693.49808 -310.66779 -1161.8926 -607.93382 -407.89885 0 794400 -407.90145 -407.90145 -56.229728 -93.024511 -37.994612 -37.670062 -407.90145 0 794500 -407.90148 -407.90148 0.61076025 -0.31280829 -0.25447245 2.3995615 -407.90148 0 794600 -407.90148 -407.90148 0.86988565 0.41512449 0.57802498 1.6165075 -407.90148 0 794700 -407.90148 -407.90148 0.00030198955 -0.036148852 -0.12436201 0.16141683 -407.90148 0 794800 -407.90148 -407.90148 0.0015813293 0.0038580956 -0.0021421278 0.0030280202 -407.90148 0 794900 -407.90148 -407.90148 0.0001578924 0.00020243577 4.6458691e-05 0.00022478273 -407.90148 0 795000 -407.90148 -407.90148 1.150393e-07 1.0368006e-07 3.3055814e-07 -8.912029e-08 -407.90148 0 795028 -407.90148 -407.90148 5.3378667e-09 -4.3162896e-08 2.6779663e-08 3.2396832e-08 -407.90148 0 Loop time of 0.287228 on 1 procs for 690 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.89885385 -407.901482056 -407.901482056 Force two-norm initial, final = 1.17438 7.95272e-11 Force max component initial, final = 0.996946 3.70147e-11 Final line search alpha, max atom move = 1 3.70147e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22217 | 0.22217 | 0.22217 | 0.0 | 77.35 Neigh | 0.014837 | 0.014837 | 0.014837 | 0.0 | 5.17 Comm | 0.01287 | 0.01287 | 0.01287 | 0.0 | 4.48 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.04 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.17 Other | | 0.03674 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795028 -407.9629 -407.9629 -567.29391 -166.23212 -1035.3264 -500.32318 -407.9629 0 795100 -407.96472 -407.96472 0.64040339 1.6266859 1.8920655 -1.5975411 -407.96472 0 795200 -407.96474 -407.96474 1.5169662 7.0516471 -4.4113855 1.9106369 -407.96474 0 795300 -407.96474 -407.96474 -0.026493867 0.051522315 0.051862907 -0.18286682 -407.96474 0 795400 -407.96474 -407.96474 0.0034885305 0.025392805 -0.002638793 -0.01228842 -407.96474 0 795500 -407.96474 -407.96474 2.1539034e-06 -1.0166344e-05 1.7461567e-05 -8.33513e-07 -407.96474 0 795600 -407.96474 -407.96474 -4.7358473e-07 -4.4880345e-07 -4.5089766e-07 -5.2105309e-07 -407.96474 0 795700 -407.96474 -407.96474 -7.5283038e-09 -2.3202081e-09 -8.695908e-10 -1.9395112e-08 -407.96474 0 795800 -407.96474 -407.96474 9.7252588e-09 6.373542e-09 1.0203091e-08 1.2599144e-08 -407.96474 0 795868 -407.96474 -407.96474 -1.0508009e-09 -1.7392853e-09 -4.1748128e-09 2.7616954e-09 -407.96474 0 Loop time of 0.345592 on 1 procs for 840 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.962895147 -407.964738756 -407.964738756 Force two-norm initial, final = 1.01154 4.62491e-12 Force max component initial, final = 0.887935 3.58102e-12 Final line search alpha, max atom move = 1 3.58102e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27257 | 0.27257 | 0.27257 | 0.0 | 78.87 Neigh | 0.012575 | 0.012575 | 0.012575 | 0.0 | 3.64 Comm | 0.015035 | 0.015035 | 0.015035 | 0.0 | 4.35 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.18 Other | | 0.04468 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795868 -408.01263 -408.01263 -407.65766 -4.833745 -854.13969 -363.99954 -408.01263 0 795900 -408.01368 -408.01368 -15.044133 -24.474982 -10.317766 -10.339649 -408.01368 0 796000 -408.01369 -408.01369 0.011840945 -0.19524757 -0.20370389 0.43447429 -408.01369 0 796100 -408.0137 -408.0137 0.047643587 -0.016975548 -0.064392897 0.22429921 -408.0137 0 796200 -408.0137 -408.0137 -0.021140086 0.1217821 -0.16189695 -0.023305404 -408.0137 0 796300 -408.0137 -408.0137 -0.041801341 0.0048901408 -0.0092631458 -0.12103102 -408.0137 0 796400 -408.0137 -408.0137 -0.031735027 -0.085151753 -0.11271955 0.10266622 -408.0137 0 796500 -408.0137 -408.0137 -0.042545709 -0.064942493 -0.043733556 -0.018961077 -408.0137 0 796600 -408.0137 -408.0137 0.085854098 0.060186957 0.022488119 0.17488722 -408.0137 0 796687 -408.0137 -408.0137 0.00029596577 0.00097043897 -0.00088833677 0.00080579512 -408.0137 0 Loop time of 0.35652 on 1 procs for 819 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 = -408.012626535 -408.013695332 -408.013695332 Force two-norm initial, final = 0.806725 1.78138e-06 Force max component initial, final = 0.732268 8.31581e-07 Final line search alpha, max atom move = 1 8.31581e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28952 | 0.28952 | 0.28952 | 0.0 | 81.21 Neigh | 0.007488 | 0.007488 | 0.007488 | 0.0 | 2.10 Comm | 0.014482 | 0.014482 | 0.014482 | 0.0 | 4.06 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.03 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.17 Other | | 0.04432 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 796687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796687 -408.04443 -408.04443 -244.50885 144.91671 -656.99082 -221.45244 -408.04443 0 796700 -408.04489 -408.04489 42.719832 -19.372535 92.172978 55.359051 -408.04489 0 796800 -408.04493 -408.04493 1.7943722 -0.7586096 2.8096722 3.332054 -408.04493 0 796900 -408.04493 -408.04493 -0.058724263 0.27430771 -0.44905717 -0.0014233318 -408.04493 0 797000 -408.04493 -408.04493 0.068604968 0.10893784 0.061695686 0.035181379 -408.04493 0 797100 -408.04493 -408.04493 0.0021657248 -0.0027894828 0.00080985926 0.0084767981 -408.04493 0 797200 -408.04493 -408.04493 1.2931412e-05 4.8572567e-05 -3.6959513e-05 2.7181181e-05 -408.04493 0 797300 -408.04493 -408.04493 1.25154e-08 5.1652853e-09 1.2361125e-08 2.001979e-08 -408.04493 0 797400 -408.04493 -408.04493 -1.9580685e-09 4.5692971e-09 -2.1312208e-08 1.0868705e-08 -408.04493 0 797440 -408.04493 -408.04493 -9.3992467e-09 -7.3456017e-09 -1.3947796e-08 -6.9043426e-09 -408.04493 0 Loop time of 0.31394 on 1 procs for 753 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.044430268 -408.044926458 -408.044926458 Force two-norm initial, final = 0.612907 1.47845e-11 Force max component initial, final = 0.563098 1.19574e-11 Final line search alpha, max atom move = 1 1.19574e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2568 | 0.2568 | 0.2568 | 0.0 | 81.80 Neigh | 0.0039403 | 0.0039403 | 0.0039403 | 0.0 | 1.26 Comm | 0.012959 | 0.012959 | 0.012959 | 0.0 | 4.13 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.04 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.17 Other | | 0.03958 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 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 : 797440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797440 -408.05671 -408.05671 -88.786106 288.84877 -473.28914 -81.917949 -408.05671 0 797500 -408.05689 -408.05689 1.6513697 -0.17773667 1.9927142 3.1391316 -408.05689 0 797600 -408.05689 -408.05689 1.4972779 0.99868917 2.5046067 0.98853767 -408.05689 0 797700 -408.05689 -408.05689 0.0036729108 0.039860388 -0.018164708 -0.010676948 -408.05689 0 797800 -408.05689 -408.05689 -0.00078650663 -0.0019952035 0.003335579 -0.0036998954 -408.05689 0 797900 -408.05689 -408.05689 2.3302407e-05 3.1031913e-05 1.4542616e-05 2.4332693e-05 -408.05689 0 797905 -408.05689 -408.05689 2.037843e-06 5.3572082e-06 4.8517998e-06 -4.0954789e-06 -408.05689 0 Loop time of 0.208416 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.056706808 -408.05688876 -408.05688876 Force two-norm initial, final = 0.48193 1.08213e-08 Force max component initial, final = 0.405583 4.58926e-09 Final line search alpha, max atom move = 1 4.58926e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16921 | 0.16921 | 0.16921 | 0.0 | 81.19 Neigh | 0.0025632 | 0.0025632 | 0.0025632 | 0.0 | 1.23 Comm | 0.0085304 | 0.0085304 | 0.0085304 | 0.0 | 4.09 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.20 Other | | 0.02761 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 797905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797905 -408.04766 -408.04766 126.30806 594.58082 -345.11037 129.45374 -408.04766 0 798000 -408.04801 -408.04801 0.48735269 1.0637416 0.076044035 0.32227247 -408.04801 0 798100 -408.04801 -408.04801 -0.22510309 -0.048036021 -0.66950773 0.042234476 -408.04801 0 798200 -408.04801 -408.04801 0.0055158434 0.030194606 0.035499417 -0.049146492 -408.04801 0 798300 -408.04801 -408.04801 -2.0599211e-06 0.00013602518 -0.00014119679 -1.0081546e-06 -408.04801 0 798400 -408.04801 -408.04801 -1.3263824e-07 -3.6273988e-08 -4.3256105e-07 7.0920307e-08 -408.04801 0 798500 -408.04801 -408.04801 -2.07351e-09 -2.7107719e-09 -1.0078824e-09 -2.5018758e-09 -408.04801 0 798515 -408.04801 -408.04801 1.2491858e-09 1.8501098e-09 8.2754018e-10 1.0699074e-09 -408.04801 0 Loop time of 0.273848 on 1 procs for 610 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.04766121 -408.048010236 -408.048010236 Force two-norm initial, final = 0.602794 2.59237e-12 Force max component initial, final = 0.50949 1.5848e-12 Final line search alpha, max atom move = 1 1.5848e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22145 | 0.22145 | 0.22145 | 0.0 | 80.87 Neigh | 0.0045002 | 0.0045002 | 0.0045002 | 0.0 | 1.64 Comm | 0.011385 | 0.011385 | 0.011385 | 0.0 | 4.16 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.20 Other | | 0.03588 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 798515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798515 -408.01224 -408.01224 428.5962 1089.2146 -268.29881 464.87284 -408.01224 0 798600 -408.01385 -408.01385 0.0086163903 1.2678391 2.5579252 -3.7999152 -408.01385 0 798700 -408.01386 -408.01386 0.87319834 0.83533498 0.83231695 0.9519431 -408.01386 0 798800 -408.01386 -408.01386 0.0024510671 -0.13015852 -0.050597711 0.18810943 -408.01386 0 798900 -408.01386 -408.01386 -0.012876064 -0.0070831819 -0.020555556 -0.010989455 -408.01386 0 798937 -408.01386 -408.01386 -0.00044150629 -0.00025091598 -0.00028576804 -0.00078783484 -408.01386 0 Loop time of 0.229469 on 1 procs for 422 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 = -408.012237274 -408.013857987 -408.013857987 Force two-norm initial, final = 1.05334 7.77299e-07 Force max component initial, final = 0.933395 6.75275e-07 Final line search alpha, max atom move = 1 6.75275e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17577 | 0.17577 | 0.17577 | 0.0 | 76.60 Neigh | 0.01311 | 0.01311 | 0.01311 | 0.0 | 5.71 Comm | 0.010201 | 0.010201 | 0.010201 | 0.0 | 4.45 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.04 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.19 Other | | 0.02985 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798937 -407.94567 -407.94567 763.04532 1614.505 -193.5464 868.17733 -407.94567 0 799000 -407.94991 -407.94991 -32.232974 0.76152684 -47.120218 -50.340231 -407.94991 0 799100 -407.94995 -407.94995 -1.9406434 -3.675488 -2.7578229 0.61138086 -407.94995 0 799200 -407.94995 -407.94995 -0.096978564 -0.2833694 1.5013091 -1.5088754 -407.94995 0 799300 -407.94995 -407.94995 0.073151658 -0.40304405 0.43494622 0.1875528 -407.94995 0 799400 -407.94995 -407.94995 0.00014680012 8.2031915e-05 0.00015886962 0.00019949882 -407.94995 0 799500 -407.94995 -407.94995 -5.8506575e-06 -1.7320755e-05 -3.0796511e-05 3.0565293e-05 -407.94995 0 799600 -407.94995 -407.94995 -1.599338e-07 -2.6991825e-07 -4.3627683e-08 -1.6625547e-07 -407.94995 0 799700 -407.94995 -407.94995 7.4449116e-09 1.804785e-08 1.1844187e-08 -7.5573016e-09 -407.94995 0 799720 -407.94995 -407.94995 -3.5271712e-09 7.3932218e-09 2.6518183e-09 -2.0626554e-08 -407.94995 0 Loop time of 0.460861 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.945665322 -407.949952867 -407.949952867 Force two-norm initial, final = 1.60421 1.94113e-11 Force max component initial, final = 1.38386 1.76863e-11 Final line search alpha, max atom move = 1 1.76863e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35113 | 0.35113 | 0.35113 | 0.0 | 76.19 Neigh | 0.026721 | 0.026721 | 0.026721 | 0.0 | 5.80 Comm | 0.020548 | 0.020548 | 0.020548 | 0.0 | 4.46 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.18 Other | | 0.06146 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799720 -407.84941 -407.84941 1013.3779 1955.6348 -124.76203 1209.261 -407.84941 0 799800 -407.8571 -407.8571 1.0076709 -3.6671993 5.3902342 1.2999778 -407.8571 0 799900 -407.85717 -407.85717 -0.79118469 -0.49620244 -0.92114789 -0.95620373 -407.85717 0 800000 -407.85717 -407.85717 0.11435115 0.43791089 -0.50157204 0.4067146 -407.85717 0 800100 -407.85717 -407.85717 0.037849362 0.1254041 -0.098588906 0.086732893 -407.85717 0 800200 -407.85717 -407.85717 0.0019150394 0.0023866045 0.0016665478 0.001691966 -407.85717 0 800300 -407.85717 -407.85717 0.0035948252 -0.010754073 0.011087267 0.010451282 -407.85717 0 800400 -407.85717 -407.85717 0.00075903431 0.00016071777 0.00065169516 0.00146469 -407.85717 0 800500 -407.85717 -407.85717 4.3188017e-08 -4.0962573e-07 -9.4094563e-08 6.3328435e-07 -407.85717 0 800600 -407.85717 -407.85717 1.5162387e-09 -3.2933081e-08 3.2889345e-08 4.5924515e-09 -407.85717 0 800698 -407.85717 -407.85717 -2.8894282e-10 1.53343e-09 -1.2693344e-09 -1.130924e-09 -407.85717 0 Loop time of 0.539073 on 1 procs for 978 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.849412596 -407.85717178 -407.85717178 Force two-norm initial, final = 2.00931 2.41949e-12 Force max component initial, final = 1.67695 1.31441e-12 Final line search alpha, max atom move = 1 1.31441e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41479 | 0.41479 | 0.41479 | 0.0 | 76.95 Neigh | 0.028641 | 0.028641 | 0.028641 | 0.0 | 5.31 Comm | 0.023396 | 0.023396 | 0.023396 | 0.0 | 4.34 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.18 Other | | 0.07109 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800698 -407.73541 -407.73541 875.04289 1542.8297 -131.65271 1213.9516 -407.73541 0 800700 -407.73629 -407.73629 -188.80221 -181.85712 -66.158828 -318.39068 -407.73629 0 800800 -407.7432 -407.7432 4.0562369 4.6643259 6.077488 1.4268968 -407.7432 0 800900 -407.7432 -407.7432 -1.506637 -1.0510116 0.17950716 -3.6484067 -407.7432 0 801000 -407.7432 -407.7432 0.8682586 -0.18132344 1.3980849 1.3880143 -407.7432 0 801100 -407.7432 -407.7432 0.0024335773 0.0045561466 0.002733091 1.1494202e-05 -407.7432 0 801200 -407.7432 -407.7432 0.00060827627 0.00067941092 0.00058951917 0.00055589871 -407.7432 0 801300 -407.7432 -407.7432 4.8808492e-06 4.3197305e-06 2.8900758e-06 7.4327412e-06 -407.7432 0 801307 -407.7432 -407.7432 -7.3369022e-06 -6.9668638e-06 -8.5958657e-06 -6.4479771e-06 -407.7432 0 Loop time of 0.338576 on 1 procs for 609 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.735406325 -407.743202426 -407.743202426 Force two-norm initial, final = 1.72846 1.10273e-08 Force max component initial, final = 1.32376 7.38246e-09 Final line search alpha, max atom move = 1 7.38246e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26032 | 0.26032 | 0.26032 | 0.0 | 76.89 Neigh | 0.019213 | 0.019213 | 0.019213 | 0.0 | 5.67 Comm | 0.014502 | 0.014502 | 0.014502 | 0.0 | 4.28 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.17 Other | | 0.04384 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801307 -407.60949 -407.60949 51.193629 -210.76656 -239.60288 603.95033 -407.60949 0 801400 -407.61297 -407.61297 -38.965702 -27.203578 -14.836284 -74.857244 -407.61297 0 801500 -407.61301 -407.61301 1.8862266 1.3374305 3.5973074 0.72394197 -407.61301 0 801600 -407.61303 -407.61303 -10.842541 -14.900836 -6.3126514 -11.314137 -407.61303 0 801700 -407.61303 -407.61303 0.012572611 0.1214685 -0.21653023 0.13277957 -407.61303 0 801800 -407.61303 -407.61303 0.0014745264 -0.0057943829 0.0087303529 0.0014876091 -407.61303 0 801900 -407.61303 -407.61303 0.00032339064 0.00021286073 0.00029941314 0.00045789805 -407.61303 0 801913 -407.61303 -407.61303 -7.8456806e-05 -2.0627152e-05 -3.643474e-05 -0.00017830853 -407.61303 0 Loop time of 0.29245 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.609485359 -407.61302845 -407.61302845 Force two-norm initial, final = 0.637307 1.58823e-07 Force max component initial, final = 0.518487 1.53044e-07 Final line search alpha, max atom move = 1 1.53044e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22115 | 0.22115 | 0.22115 | 0.0 | 75.62 Neigh | 0.023962 | 0.023962 | 0.023962 | 0.0 | 8.19 Comm | 0.012735 | 0.012735 | 0.012735 | 0.0 | 4.35 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.17 Other | | 0.03399 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801913 -407.47195 -407.47195 -755.05199 -1902.3858 -351.10117 -11.668975 -407.47195 0 802000 -407.47291 -407.47291 3.1377954 7.7678108 2.061075 -0.41549941 -407.47291 0 802100 -407.47291 -407.47291 0.64410009 0.55985014 0.80250648 0.56994364 -407.47291 0 802200 -407.47292 -407.47292 0.0075868285 -0.06170729 -0.20505664 0.28952441 -407.47292 0 802300 -407.47292 -407.47292 0.027439365 0.054674764 0.31159626 -0.28395293 -407.47292 0 802314 -407.47292 -407.47292 -0.00051876903 -0.0019443565 0.011052355 -0.010664306 -407.47292 0 Loop time of 0.182395 on 1 procs for 401 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.47195245 -407.472915765 -407.472915765 Force two-norm initial, final = 1.66166 4.38689e-05 Force max component initial, final = 1.63324 1.0142e-05 Final line search alpha, max atom move = 1 1.0142e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13869 | 0.13869 | 0.13869 | 0.0 | 76.04 Neigh | 0.013934 | 0.013934 | 0.013934 | 0.0 | 7.64 Comm | 0.0079935 | 0.0079935 | 0.0079935 | 0.0 | 4.38 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.17 Other | | 0.02141 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802314 -407.33032 -407.33032 -857.20963 -2186.3809 -363.13382 -22.114156 -407.33032 0 802400 -407.33158 -407.33158 0.43674884 1.1494219 0.87806203 -0.71723744 -407.33158 0 802500 -407.33158 -407.33158 1.333707 0.096806892 2.1411285 1.7631855 -407.33158 0 802600 -407.33158 -407.33158 -0.16482544 -0.50910087 -0.16215513 0.17677967 -407.33158 0 802642 -407.33158 -407.33158 -0.077179865 -0.070157919 -0.11716938 -0.044212298 -407.33158 0 Loop time of 0.144937 on 1 procs for 328 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.330323296 -407.331579731 -407.331579731 Force two-norm initial, final = 1.90272 0.000135137 Force max component initial, final = 1.87606 0.000100451 Final line search alpha, max atom move = 1 0.000100451 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11175 | 0.11175 | 0.11175 | 0.0 | 77.10 Neigh | 0.0094943 | 0.0094943 | 0.0094943 | 0.0 | 6.55 Comm | 0.0061681 | 0.0061681 | 0.0061681 | 0.0 | 4.26 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.04 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.16 Other | | 0.01724 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802642 -407.33167 -407.33167 -0.026807724 0.39475237 0.24338309 -0.71855863 -407.33167 0 802665 -407.33167 -407.33167 -0.032645741 -0.034771639 -0.061384286 -0.0017812983 -407.33167 0 Loop time of 0.00943398 on 1 procs for 23 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.331673451 -407.331673453 -407.331673453 Force two-norm initial, final = 0.000754095 6.10672e-05 Force max component initial, final = 0.000616201 5.26402e-05 Final line search alpha, max atom move = 1 5.26402e-05 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007827 | 0.007827 | 0.007827 | 0.0 | 82.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 4.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.21 Other | | 0.001198 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802665 -407.19408 -407.19408 -531.31438 -1630.8591 -288.36533 325.28132 -407.19408 0 802700 -407.19538 -407.19538 -25.363687 -2.6285527 -32.078074 -41.384435 -407.19538 0 802800 -407.19543 -407.19543 -1.7835706 -3.6734606 0.14635751 -1.8236087 -407.19543 0 802900 -407.19543 -407.19543 -0.41261567 -0.24665604 -0.56721642 -0.42397456 -407.19543 0 802945 -407.19543 -407.19543 0.049641576 -0.0061484677 0.098561861 0.056511334 -407.19543 0 Loop time of 0.129525 on 1 procs for 280 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.194081902 -407.195429688 -407.195429688 Force two-norm initial, final = 1.45203 0.000159787 Force max component initial, final = 1.39855 8.44765e-05 Final line search alpha, max atom move = 1 8.44765e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096889 | 0.096889 | 0.096889 | 0.0 | 74.80 Neigh | 0.011909 | 0.011909 | 0.011909 | 0.0 | 9.19 Comm | 0.0056994 | 0.0056994 | 0.0056994 | 0.0 | 4.40 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.16 Other | | 0.01478 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802945 -407.06893 -407.06893 -223.92375 -1095.3763 -203.91318 627.5182 -407.06893 0 803000 -407.07107 -407.07107 21.161467 20.286713 28.947699 14.249987 -407.07107 0 803100 -407.07113 -407.07113 -0.33538774 -0.17866338 0.19166252 -1.0191623 -407.07113 0 803200 -407.07113 -407.07113 -0.66936282 -0.39438559 -0.82749147 -0.78621142 -407.07113 0 803300 -407.07113 -407.07113 -0.14707005 -0.2137819 -0.071437089 -0.15599115 -407.07113 0 803400 -407.07113 -407.07113 -0.0069583021 0.010308773 -0.0063799183 -0.024803761 -407.07113 0 803500 -407.07113 -407.07113 0.00011466647 0.00011248142 0.000135639 9.5879e-05 -407.07113 0 803600 -407.07113 -407.07113 4.4227559e-07 2.6312398e-07 1.4656934e-07 9.1713345e-07 -407.07113 0 803700 -407.07113 -407.07113 -4.568089e-08 -2.7468764e-07 -1.5871593e-07 2.963609e-07 -407.07113 0 803752 -407.07113 -407.07113 1.4842761e-09 3.0769039e-09 1.9884312e-10 1.1770814e-09 -407.07113 0 Loop time of 0.361471 on 1 procs for 807 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.068928495 -407.07113433 -407.07113433 Force two-norm initial, final = 1.1112 3.20786e-12 Force max component initial, final = 0.939028 2.63905e-12 Final line search alpha, max atom move = 1 2.63905e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28553 | 0.28553 | 0.28553 | 0.0 | 78.99 Neigh | 0.016568 | 0.016568 | 0.016568 | 0.0 | 4.58 Comm | 0.015046 | 0.015046 | 0.015046 | 0.0 | 4.16 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.16 Other | | 0.04361 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803752 -406.96282 -406.96282 8.8121644 -678.37401 -115.75303 820.56353 -406.96282 0 803800 -406.96582 -406.96582 23.027398 0.17709712 82.368301 -13.463204 -406.96582 0 803900 -406.96593 -406.96593 -12.606453 -20.496325 -7.8872313 -9.435802 -406.96593 0 804000 -406.96593 -406.96593 1.0326666 -2.1695405 5.9258929 -0.65835249 -406.96593 0 804100 -406.96593 -406.96593 -0.23512273 -0.75870842 -0.23731982 0.29066007 -406.96593 0 804200 -406.96593 -406.96593 0.00061992615 0.0030085806 0.00093687716 -0.0020856793 -406.96593 0 804300 -406.96593 -406.96593 -0.0002794825 -0.00026382736 -0.0012346067 0.00065998659 -406.96593 0 804400 -406.96593 -406.96593 3.5305739e-05 -7.8788551e-05 0.00025345111 -6.8745341e-05 -406.96593 0 804463 -406.96593 -406.96593 -7.2772326e-08 1.0915945e-07 -3.2667116e-07 -8.0527051e-10 -406.96593 0 Loop time of 0.313312 on 1 procs for 711 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.962821876 -406.965929352 -406.965929352 Force two-norm initial, final = 0.944961 3.35333e-09 Force max component initial, final = 0.703382 8.39958e-10 Final line search alpha, max atom move = 1 8.39958e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24937 | 0.24937 | 0.24937 | 0.0 | 79.59 Neigh | 0.012369 | 0.012369 | 0.012369 | 0.0 | 3.95 Comm | 0.013141 | 0.013141 | 0.013141 | 0.0 | 4.19 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.04 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.18 Other | | 0.03776 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804463 -406.88018 -406.88018 134.71664 -412.53422 -49.006551 865.69068 -406.88018 0 804500 -406.88316 -406.88316 -30.684411 -16.064152 -35.282248 -40.706832 -406.88316 0 804600 -406.88338 -406.88338 5.9554363 16.614266 -3.692414 4.9444572 -406.88338 0 804700 -406.88339 -406.88339 -0.68011132 -1.0912035 -0.24049379 -0.70863666 -406.88339 0 804800 -406.88339 -406.88339 -0.75165992 0.0092395043 -0.67009963 -1.5941196 -406.88339 0 804900 -406.88339 -406.88339 0.14378711 0.14598087 0.10436621 0.18101425 -406.88339 0 805000 -406.88339 -406.88339 0.00012671312 -0.011042499 0.00083692027 0.010585718 -406.88339 0 805100 -406.88339 -406.88339 -0.00022265448 -0.00018724334 -0.00010439901 -0.00037632109 -406.88339 0 805200 -406.88339 -406.88339 -6.2314369e-06 1.9148051e-05 2.3179959e-05 -6.1022321e-05 -406.88339 0 805300 -406.88339 -406.88339 -1.3837897e-08 -4.3979613e-08 5.6487876e-08 -5.4021955e-08 -406.88339 0 805335 -406.88339 -406.88339 2.2750805e-09 2.6599861e-09 2.4512334e-09 1.714022e-09 -406.88339 0 Loop time of 0.42257 on 1 procs for 872 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.880181093 -406.883391409 -406.883391409 Force two-norm initial, final = 0.854622 4.69828e-12 Force max component initial, final = 0.742144 2.28132e-12 Final line search alpha, max atom move = 1 2.28132e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33115 | 0.33115 | 0.33115 | 0.0 | 78.37 Neigh | 0.019538 | 0.019538 | 0.019538 | 0.0 | 4.62 Comm | 0.018124 | 0.018124 | 0.018124 | 0.0 | 4.29 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.04 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.19 Other | | 0.05279 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 75 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805335 -406.81987 -406.81987 186.71525 -213.61399 -10.30579 784.06554 -406.81987 0 805400 -406.82233 -406.82233 6.0951944 4.9800669 1.7236714 11.581845 -406.82233 0 805500 -406.8224 -406.8224 0.46213982 -3.0106955 -0.055481827 4.4525968 -406.8224 0 805600 -406.8224 -406.8224 1.8483515 1.6189101 2.6148525 1.311292 -406.8224 0 805700 -406.8224 -406.8224 0.040763105 0.1144635 0.059951343 -0.052125528 -406.8224 0 805800 -406.82241 -406.82241 0.012195445 -0.045157852 0.031720066 0.050024121 -406.82241 0 805900 -406.82241 -406.82241 -0.0059421675 0.018296962 -0.0031219098 -0.033001554 -406.82241 0 806000 -406.82241 -406.82241 -0.003978708 -0.0014727545 -0.0087104799 -0.0017528897 -406.82241 0 806100 -406.82241 -406.82241 -9.0218988e-07 -3.6877877e-06 -4.4162637e-06 5.3974818e-06 -406.82241 0 806200 -406.82241 -406.82241 -8.9846151e-09 -8.7636742e-09 -1.1038308e-08 -7.1518633e-09 -406.82241 0 806291 -406.82241 -406.82241 2.2244513e-09 1.7488966e-08 -7.4331342e-09 -3.3824777e-09 -406.82241 0 Loop time of 0.484922 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.819874038 -406.822405109 -406.822405109 Force two-norm initial, final = 0.726972 1.66551e-11 Force max component initial, final = 0.6723 1.5001e-11 Final line search alpha, max atom move = 1 1.5001e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38282 | 0.38282 | 0.38282 | 0.0 | 78.94 Neigh | 0.01884 | 0.01884 | 0.01884 | 0.0 | 3.89 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 4.25 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.04 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.18 Other | | 0.06159 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806291 -406.77777 -406.77777 188.74505 -84.036468 10.004397 640.26723 -406.77777 0 806300 -406.77902 -406.77902 23.204127 33.499016 29.669523 6.4438415 -406.77902 0 806400 -406.77944 -406.77944 -4.6220679 -11.660051 -15.699425 13.493272 -406.77944 0 806500 -406.77944 -406.77944 0.033797829 0.60984782 -0.43958262 -0.068871708 -406.77944 0 806600 -406.77944 -406.77944 -0.26835695 -0.34592037 0.26898412 -0.72813459 -406.77944 0 806700 -406.77944 -406.77944 -0.16474894 -0.22224212 -0.55157805 0.27957336 -406.77944 0 806800 -406.77944 -406.77944 0.0069101539 0.11645047 -0.099017197 0.0032971876 -406.77944 0 806900 -406.77944 -406.77944 -0.089719064 -0.1760519 0.06999588 -0.16310118 -406.77944 0 807000 -406.77944 -406.77944 -0.013100332 0.0045045559 -0.023265533 -0.02054002 -406.77944 0 807100 -406.77944 -406.77944 -6.1683877e-06 -4.5738218e-05 0.00013050158 -0.00010326852 -406.77944 0 807179 -406.77944 -406.77944 6.2188597e-06 1.0618796e-05 -2.1407665e-05 2.9445449e-05 -406.77944 0 Loop time of 0.39439 on 1 procs for 888 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.77777457 -406.779442136 -406.779442136 Force two-norm initial, final = 0.579141 4.4118e-08 Force max component initial, final = 0.549114 2.52526e-08 Final line search alpha, max atom move = 1 2.52526e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31063 | 0.31063 | 0.31063 | 0.0 | 78.76 Neigh | 0.01932 | 0.01932 | 0.01932 | 0.0 | 4.90 Comm | 0.016412 | 0.016412 | 0.016412 | 0.0 | 4.16 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.17 Other | | 0.04725 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807179 -406.75105 -406.75105 143.98792 -26.534879 14.05587 444.44276 -406.75105 0 807200 -406.75181 -406.75181 19.218299 10.229805 32.531712 14.893379 -406.75181 0 807300 -406.75189 -406.75189 2.7609648 7.7678007 -3.0785753 3.593669 -406.75189 0 807400 -406.7519 -406.7519 -0.76415426 -0.471208 0.10888893 -1.9301437 -406.7519 0 807500 -406.7519 -406.7519 -0.67906273 -0.7578807 -0.40794722 -0.87136029 -406.7519 0 807600 -406.7519 -406.7519 0.028291804 0.0044467693 0.083650024 -0.003221382 -406.7519 0 807700 -406.7519 -406.7519 -0.089043447 -0.33950855 0.12352445 -0.051146241 -406.7519 0 807800 -406.7519 -406.7519 -0.021247657 -0.048346959 0.003185201 -0.018581212 -406.7519 0 807900 -406.7519 -406.7519 -0.0042778312 0.0057729558 -0.0025750552 -0.016031394 -406.7519 0 808000 -406.7519 -406.7519 -1.7155762e-05 -6.3881471e-06 -4.3586739e-05 -1.4924002e-06 -406.7519 0 808060 -406.7519 -406.7519 9.0421838e-07 -5.7589835e-06 8.529954e-06 -5.8315376e-08 -406.7519 0 Loop time of 0.381045 on 1 procs for 881 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.751048816 -406.751896019 -406.751896019 Force two-norm initial, final = 0.400593 9.12166e-09 Force max component initial, final = 0.381241 7.3179e-09 Final line search alpha, max atom move = 1 7.3179e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30644 | 0.30644 | 0.30644 | 0.0 | 80.42 Neigh | 0.01198 | 0.01198 | 0.01198 | 0.0 | 3.14 Comm | 0.015647 | 0.015647 | 0.015647 | 0.0 | 4.11 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.16 Other | | 0.04625 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808060 -406.73843 -406.73843 70.313879 -11.634099 7.1780657 215.39767 -406.73843 0 808100 -406.73867 -406.73867 -3.3407071 -2.7622633 -3.490568 -3.7692899 -406.73867 0 808200 -406.73868 -406.73868 9.4137182 9.7695681 10.854899 7.6166872 -406.73868 0 808300 -406.73868 -406.73868 -0.33258212 0.40130087 -0.28621894 -1.1128283 -406.73868 0 808400 -406.73868 -406.73868 0.013281743 0.013401512 -0.022798817 0.049242535 -406.73868 0 808439 -406.73868 -406.73868 8.7152489e-06 0.0050491281 0.0054885953 -0.010511578 -406.73868 0 Loop time of 0.170047 on 1 procs for 379 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 = -406.738433691 -406.738682787 -406.738682787 Force two-norm initial, final = 0.196217 1.15066e-05 Force max component initial, final = 0.184793 9.01804e-06 Final line search alpha, max atom move = 1 9.01804e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13292 | 0.13292 | 0.13292 | 0.0 | 78.16 Neigh | 0.0094986 | 0.0094986 | 0.0094986 | 0.0 | 5.59 Comm | 0.0071437 | 0.0071437 | 0.0071437 | 0.0 | 4.20 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.04 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.16 Other | | 0.02015 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808439 -406.73944 -406.73944 -4.2920091 0.52862486 -0.45392085 -12.950731 -406.73944 0 808500 -406.7395 -406.7395 -1.2968697 -0.58606444 0.14982718 -3.4543719 -406.7395 0 808600 -406.73951 -406.73951 -2.3381245 -2.0446329 -0.0018819613 -4.9678585 -406.73951 0 808700 -406.73951 -406.73951 -0.15987354 -0.034856099 0.20072546 -0.64548998 -406.73951 0 808800 -406.73951 -406.73951 -0.71624816 -0.38584377 -1.5157895 -0.24711117 -406.73951 0 808900 -406.73951 -406.73951 -0.00020645385 0.0132827 0.001028942 -0.014931003 -406.73951 0 809000 -406.73951 -406.73951 0.00010814699 8.6936245e-05 0.00021406147 2.3443251e-05 -406.73951 0 809100 -406.73951 -406.73951 2.0699087e-06 1.2344491e-06 2.3720518e-06 2.6032251e-06 -406.73951 0 809159 -406.73951 -406.73951 8.6870536e-07 1.9797115e-06 -5.6449177e-07 1.1908963e-06 -406.73951 0 Loop time of 0.312246 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.739441388 -406.739505966 -406.739505966 Force two-norm initial, final = 0.0346296 2.05269e-09 Force max component initial, final = 0.0127096 1.69854e-09 Final line search alpha, max atom move = 1 1.69854e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25463 | 0.25463 | 0.25463 | 0.0 | 81.55 Neigh | 0.0060806 | 0.0060806 | 0.0060806 | 0.0 | 1.95 Comm | 0.012504 | 0.012504 | 0.012504 | 0.0 | 4.00 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.18 Other | | 0.03839 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809159 -406.75409 -406.75409 -78.413173 11.532686 -8.1516323 -238.62057 -406.75409 0 809200 -406.75437 -406.75437 -14.81326 -64.258488 12.13595 7.6827596 -406.75437 0 809300 -406.75438 -406.75438 3.4363008 4.4691256 1.7232058 4.116571 -406.75438 0 809400 -406.75438 -406.75438 -0.10752372 0.013638246 -0.11483191 -0.2213775 -406.75438 0 809500 -406.75438 -406.75438 0.48068367 0.27515702 0.60995293 0.55694106 -406.75438 0 809592 -406.75438 -406.75438 -0.0078334793 -0.004316328 -0.011616498 -0.0075676115 -406.75438 0 Loop time of 0.227495 on 1 procs for 433 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.754089221 -406.754383626 -406.754383626 Force two-norm initial, final = 0.216576 1.26732e-05 Force max component initial, final = 0.20473 9.96594e-06 Final line search alpha, max atom move = 1 9.96594e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17464 | 0.17464 | 0.17464 | 0.0 | 76.77 Neigh | 0.014762 | 0.014762 | 0.014762 | 0.0 | 6.49 Comm | 0.0096974 | 0.0096974 | 0.0096974 | 0.0 | 4.26 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.03 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.18 Other | | 0.02791 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809592 -406.78275 -406.78275 -146.28603 29.173749 -13.56598 -454.46586 -406.78275 0 809600 -406.78342 -406.78342 3.9563142 -5.260677 -12.149979 29.279598 -406.78342 0 809700 -406.78365 -406.78365 2.0566487 1.9883385 1.9347822 2.2468253 -406.78365 0 809800 -406.78366 -406.78366 -0.31780695 -2.2387307 1.0592325 0.22607738 -406.78366 0 809900 -406.78366 -406.78366 -0.68638032 -0.67057877 -0.64495282 -0.74360936 -406.78366 0 810000 -406.78366 -406.78366 -0.050804875 -0.1261841 -0.0091812503 -0.017049274 -406.78366 0 810100 -406.78366 -406.78366 0.00035534773 0.0057488628 -0.002996838 -0.0016859816 -406.78366 0 810200 -406.78366 -406.78366 6.2394373e-05 -0.0010955449 0.00054893982 0.00073378816 -406.78366 0 810300 -406.78366 -406.78366 3.2756619e-07 5.2787172e-05 2.0214358e-05 -7.2018831e-05 -406.78366 0 810400 -406.78366 -406.78366 -2.4457762e-07 -2.793957e-07 -7.6984399e-08 -3.7735275e-07 -406.78366 0 810473 -406.78366 -406.78366 -3.318471e-09 -1.329576e-08 3.4227771e-09 -8.243075e-11 -406.78366 0 Loop time of 0.488698 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.782748905 -406.783660081 -406.783660081 Force two-norm initial, final = 0.409305 1.18437e-11 Force max component initial, final = 0.389889 1.14046e-11 Final line search alpha, max atom move = 1 1.14046e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3878 | 0.3878 | 0.3878 | 0.0 | 79.35 Neigh | 0.015241 | 0.015241 | 0.015241 | 0.0 | 3.12 Comm | 0.020131 | 0.020131 | 0.020131 | 0.0 | 4.12 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.05 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.19 Other | | 0.06435 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810473 -406.8269 -406.8269 -174.46094 102.979 -4.6826678 -621.67916 -406.8269 0 810500 -406.82843 -406.82843 11.653542 13.20251 2.8198576 18.938259 -406.82843 0 810600 -406.82857 -406.82857 -9.0818987 -2.0911981 -10.131925 -15.022573 -406.82857 0 810700 -406.82858 -406.82858 -0.081175665 0.078757308 -0.057536347 -0.26474796 -406.82858 0 810800 -406.82858 -406.82858 -0.068269549 -0.0097083083 -0.58269622 0.38759589 -406.82858 0 810900 -406.82858 -406.82858 -0.013097586 -0.011061808 -0.012406017 -0.015824935 -406.82858 0 811000 -406.82858 -406.82858 3.0542065e-05 -0.00066308302 0.00019596796 0.00055874126 -406.82858 0 811100 -406.82858 -406.82858 2.9129036e-06 1.7021405e-05 7.0390935e-06 -1.5321787e-05 -406.82858 0 811200 -406.82858 -406.82858 -4.0778738e-07 -6.6091372e-07 -1.0953181e-06 5.3286964e-07 -406.82858 0 811215 -406.82858 -406.82858 1.8307441e-05 1.9003002e-05 1.6510485e-05 1.9408837e-05 -406.82858 0 Loop time of 0.418946 on 1 procs for 742 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.826903351 -406.82858259 -406.82858259 Force two-norm initial, final = 0.564468 2.72867e-08 Force max component initial, final = 0.533263 1.66491e-08 Final line search alpha, max atom move = 1 1.66491e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32393 | 0.32393 | 0.32393 | 0.0 | 77.32 Neigh | 0.021379 | 0.021379 | 0.021379 | 0.0 | 5.10 Comm | 0.018092 | 0.018092 | 0.018092 | 0.0 | 4.32 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.18 Other | | 0.05462 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811215 -406.88949 -406.88949 -154.84436 250.12738 20.097249 -734.75771 -406.88949 0 811300 -406.89193 -406.89193 -7.3309208 25.080256 -6.1802701 -40.892749 -406.89193 0 811400 -406.89194 -406.89194 0.2699184 -3.1565012 0.75762696 3.2086294 -406.89194 0 811500 -406.89194 -406.89194 -0.99421904 -2.0909907 0.38863675 -1.2803031 -406.89194 0 811600 -406.89194 -406.89194 0.0094530119 0.010014443 0.0089022904 0.0094423023 -406.89194 0 811700 -406.89194 -406.89194 0.00018815127 0.00033966493 0.00026603459 -4.1245715e-05 -406.89194 0 811800 -406.89194 -406.89194 -2.2441526e-08 -6.4640748e-08 -1.0096964e-07 9.8285812e-08 -406.89194 0 811891 -406.89194 -406.89194 5.3117919e-09 3.761864e-09 5.4286132e-09 6.7448986e-09 -406.89194 0 Loop time of 0.368786 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.889486328 -406.891940494 -406.891940494 Force two-norm initial, final = 0.693135 9.54551e-12 Force max component initial, final = 0.630137 5.78502e-12 Final line search alpha, max atom move = 1 5.78502e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28876 | 0.28876 | 0.28876 | 0.0 | 78.30 Neigh | 0.016 | 0.016 | 0.016 | 0.0 | 4.34 Comm | 0.01572 | 0.01572 | 0.01572 | 0.0 | 4.26 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.04 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.18 Other | | 0.0475 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811891 -406.97413 -406.97413 -100.55187 448.52451 56.46839 -806.64851 -406.97413 0 811900 -406.97633 -406.97633 -49.268983 -87.288217 -9.5789502 -50.939783 -406.97633 0 812000 -406.97717 -406.97717 -8.5067006 10.318647 -11.934859 -23.903889 -406.97717 0 812100 -406.97719 -406.97719 0.57219772 -0.033101191 1.467263 0.28243136 -406.97719 0 812200 -406.97719 -406.97719 -0.028071836 0.25583723 -0.23623096 -0.10382177 -406.97719 0 812300 -406.97719 -406.97719 -0.0280462 -0.00022432834 -0.013249772 -0.0706645 -406.97719 0 812400 -406.97719 -406.97719 -0.00043412491 -0.00063367775 -0.0006347167 -3.3980273e-05 -406.97719 0 812441 -406.97719 -406.97719 7.3147842e-05 5.3518605e-05 4.677153e-05 0.00011915339 -406.97719 0 Loop time of 0.320242 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.974126032 -406.977190717 -406.977190717 Force two-norm initial, final = 0.820799 1.35072e-07 Force max component initial, final = 0.691646 1.02183e-07 Final line search alpha, max atom move = 1 1.02183e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24137 | 0.24137 | 0.24137 | 0.0 | 75.37 Neigh | 0.024071 | 0.024071 | 0.024071 | 0.0 | 7.52 Comm | 0.013809 | 0.013809 | 0.013809 | 0.0 | 4.31 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.04 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.19 Other | | 0.04025 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812441 -407.08207 -407.08207 16.577091 712.14704 120.06548 -782.48124 -407.08207 0 812500 -407.08501 -407.08501 5.6556585 9.3540706 29.373669 -21.760764 -407.08501 0 812600 -407.08507 -407.08507 -1.0627552 -3.4018177 -2.1577695 2.3713217 -407.08507 0 812700 -407.08507 -407.08507 -0.61219584 -0.11045212 -0.49835117 -1.2277842 -407.08507 0 812800 -407.08507 -407.08507 -0.044953982 -0.9798543 1.3717549 -0.52676254 -407.08507 0 812900 -407.08507 -407.08507 0.18307343 0.15770363 -0.026200864 0.41771753 -407.08507 0 813000 -407.08507 -407.08507 -0.12216186 -0.19308663 -0.18694395 0.013544995 -407.08507 0 813100 -407.08507 -407.08507 0.0037645648 0.0081152911 0.031985775 -0.028807372 -407.08507 0 813200 -407.08507 -407.08507 -0.001940206 -0.0027550561 -0.0026541984 -0.00041136342 -407.08507 0 813300 -407.08507 -407.08507 -1.0510224e-07 -9.811754e-07 -2.8749093e-06 3.540778e-06 -407.08507 0 813343 -407.08507 -407.08507 -7.2129242e-09 -1.3539899e-08 -4.4480342e-09 -3.6508397e-09 -407.08507 0 Loop time of 0.521076 on 1 procs for 902 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.082073734 -407.085072042 -407.085072042 Force two-norm initial, final = 0.936188 2.58081e-11 Force max component initial, final = 0.670797 1.16017e-11 Final line search alpha, max atom move = 1 1.16017e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40506 | 0.40506 | 0.40506 | 0.0 | 77.74 Neigh | 0.025473 | 0.025473 | 0.025473 | 0.0 | 4.89 Comm | 0.022029 | 0.022029 | 0.022029 | 0.0 | 4.23 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.17 Other | | 0.06745 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813343 -407.20947 -407.20947 242.81974 1138.5399 207.66411 -617.74477 -407.20947 0 813400 -407.21155 -407.21155 2.8287319 -19.558808 18.858641 9.1863631 -407.21155 0 813500 -407.21163 -407.21163 0.19892057 0.52611419 -0.19407229 0.2647198 -407.21163 0 813600 -407.21163 -407.21163 1.3042088 2.5004277 -0.45715476 1.8693535 -407.21163 0 813700 -407.21163 -407.21163 -1.1294778 -0.83013681 -1.3506912 -1.2076055 -407.21163 0 813800 -407.21163 -407.21163 -0.0039249497 -0.03106717 0.032582318 -0.013289997 -407.21163 0 813900 -407.21163 -407.21163 -5.5598541e-06 -3.1655609e-05 -1.9889943e-05 3.4865989e-05 -407.21163 0 814000 -407.21163 -407.21163 -6.6461175e-07 -7.0667562e-07 8.8068543e-07 -2.1678451e-06 -407.21163 0 814044 -407.21163 -407.21163 -1.3211613e-06 -7.0843343e-07 -1.6769049e-06 -1.5781457e-06 -407.21163 0 Loop time of 0.371454 on 1 procs for 701 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.209465633 -407.211630475 -407.211630475 Force two-norm initial, final = 1.13696 2.0734e-09 Force max component initial, final = 0.975938 1.43774e-09 Final line search alpha, max atom move = 1 1.43774e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28559 | 0.28559 | 0.28559 | 0.0 | 76.89 Neigh | 0.0206 | 0.0206 | 0.0206 | 0.0 | 5.55 Comm | 0.016024 | 0.016024 | 0.016024 | 0.0 | 4.31 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.04 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.18 Other | | 0.04843 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814044 -407.34817 -407.34817 540.2088 1689.6455 294.23276 -363.25185 -407.34817 0 814100 -407.34953 -407.34953 -10.752917 5.1124473 -8.8112458 -28.559953 -407.34953 0 814200 -407.34957 -407.34957 2.6967118 0.25221643 3.1253499 4.712569 -407.34957 0 814300 -407.34958 -407.34958 -0.34809258 -0.20225102 -0.043360069 -0.79866666 -407.34958 0 814400 -407.34958 -407.34958 -0.013657528 -0.17887394 -0.11381268 0.25171404 -407.34958 0 814430 -407.34958 -407.34958 -0.0014447508 -0.0024558013 -0.0009108299 -0.00096762133 -407.34958 0 Loop time of 0.231126 on 1 procs for 386 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.348166288 -407.349579562 -407.349579562 Force two-norm initial, final = 1.50663 4.34167e-06 Force max component initial, final = 1.44847 2.104e-06 Final line search alpha, max atom move = 1 2.104e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16242 | 0.16242 | 0.16242 | 0.0 | 70.28 Neigh | 0.02955 | 0.02955 | 0.02955 | 0.0 | 12.79 Comm | 0.010768 | 0.010768 | 0.010768 | 0.0 | 4.66 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.16 Other | | 0.02792 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814430 -407.49078 -407.49078 852.04822 2241.5424 372.44912 -57.846871 -407.49078 0 814500 -407.49208 -407.49208 5.9072706 17.901432 15.542405 -15.722025 -407.49208 0 814600 -407.49209 -407.49209 0.90287194 3.0088693 1.3463574 -1.6466109 -407.49209 0 814700 -407.49209 -407.49209 -0.070832019 1.3007698 -1.6803583 0.16709239 -407.49209 0 814800 -407.49209 -407.49209 -2.2555006e-05 -0.000699776 -0.00035731267 0.00098942366 -407.49209 0 814900 -407.49209 -407.49209 2.031251e-08 1.6188987e-07 2.7373931e-07 -3.7469164e-07 -407.49209 0 815000 -407.49209 -407.49209 -4.079089e-09 2.0783627e-09 -7.8608831e-09 -6.4547467e-09 -407.49209 0 815056 -407.49209 -407.49209 1.5185997e-09 1.1258391e-09 9.2913667e-10 2.5008232e-09 -407.49209 0 Loop time of 0.367222 on 1 procs for 626 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.490779217 -407.492094404 -407.492094404 Force two-norm initial, final = 1.94988 3.63112e-12 Force max component initial, final = 1.92223 2.1466e-12 Final line search alpha, max atom move = 1 2.1466e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28789 | 0.28789 | 0.28789 | 0.0 | 78.40 Neigh | 0.0126 | 0.0126 | 0.0126 | 0.0 | 3.43 Comm | 0.015467 | 0.015467 | 0.015467 | 0.0 | 4.21 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.04 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.18 Other | | 0.05043 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 815056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815056 -407.63179 -407.63179 652.55843 1769.2592 345.32527 -156.90918 -407.63179 0 815100 -407.63295 -407.63295 10.760805 19.657166 -5.0949761 17.720224 -407.63295 0 815200 -407.63298 -407.63298 -12.467243 -10.908207 -14.154699 -12.338824 -407.63298 0 815300 -407.63299 -407.63299 -1.0112356 0.87088348 -1.6620943 -2.2424962 -407.63299 0 815400 -407.63299 -407.63299 0.16389391 0.13649155 0.035457347 0.31973282 -407.63299 0 815500 -407.63299 -407.63299 -0.0016070946 0.0084503547 -0.015832278 0.0025606394 -407.63299 0 815600 -407.63299 -407.63299 -0.00022913484 0.036429064 -0.057651822 0.020535354 -407.63299 0 815700 -407.63299 -407.63299 -0.033722837 -0.034573379 -0.07769974 0.011104609 -407.63299 0 815800 -407.63299 -407.63299 -7.2382713e-05 0.00089100266 -0.0017671998 0.000659049 -407.63299 0 815900 -407.63299 -407.63299 -6.6037808e-05 -0.00021637184 8.5271488e-05 -6.7013072e-05 -407.63299 0 816000 -407.63299 -407.63299 -7.0592533e-08 6.7387018e-07 -1.358948e-06 4.7330023e-07 -407.63299 0 816035 -407.63299 -407.63299 2.1179024e-08 1.8085643e-08 -5.0246394e-09 5.0476067e-08 -407.63299 0 Loop time of 0.522792 on 1 procs for 979 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.631793889 -407.63298784 -407.63298784 Force two-norm initial, final = 1.55464 1.09065e-10 Force max component initial, final = 1.51812 4.33459e-11 Final line search alpha, max atom move = 1 4.33459e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40911 | 0.40911 | 0.40911 | 0.0 | 78.26 Neigh | 0.024366 | 0.024366 | 0.024366 | 0.0 | 4.66 Comm | 0.021956 | 0.021956 | 0.021956 | 0.0 | 4.20 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.17 Other | | 0.06628 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816035 -407.76077 -407.76077 -264.01514 -133.36138 192.31094 -850.99498 -407.76077 0 816100 -407.7659 -407.7659 21.458176 32.911797 30.639528 0.82320282 -407.7659 0 816200 -407.76607 -407.76607 -5.374708 -19.730387 0.79932965 2.806933 -407.76607 0 816300 -407.76608 -407.76608 -8.3821993 -14.122721 -1.5580161 -9.4658608 -407.76608 0 816400 -407.76609 -407.76609 0.18689679 0.16680168 0.082926187 0.31096251 -407.76609 0 816500 -407.76609 -407.76609 0.00098692979 0.08444479 0.0026529919 -0.084136993 -407.76609 0 816600 -407.76609 -407.76609 0.26932043 0.087727663 0.23851086 0.48172278 -407.76609 0 816700 -407.76609 -407.76609 -0.0015121088 -0.053319852 -0.14720825 0.19599177 -407.76609 0 816800 -407.76609 -407.76609 0.017615809 0.071880875 0.066964707 -0.085998156 -407.76609 0 816900 -407.76609 -407.76609 -0.0007563132 -0.0019499489 0.0045836789 -0.0049026697 -407.76609 0 817000 -407.76609 -407.76609 0.0018412293 0.0037065955 0.0039669497 -0.0021498574 -407.76609 0 817100 -407.76609 -407.76609 -0.0011688868 -0.00081718544 -0.0011910455 -0.0014984293 -407.76609 0 817200 -407.76609 -407.76609 0.00049774477 0.00026430222 0.0015996401 -0.000370708 -407.76609 0 817300 -407.76609 -407.76609 -0.0026200012 0.00078951389 -0.0053217404 -0.003327777 -407.76609 0 817400 -407.76609 -407.76609 0.00010977032 -2.358367e-05 0.00028610148 6.6793147e-05 -407.76609 0 817500 -407.76609 -407.76609 -8.3587803e-08 -5.8307599e-09 -1.1631014e-07 -1.2862251e-07 -407.76609 0 817600 -407.76609 -407.76609 -3.7361407e-08 -3.4354865e-08 -5.1813427e-08 -2.591593e-08 -407.76609 0 817700 -407.76609 -407.76609 3.8817559e-09 6.2313853e-09 4.5514473e-09 8.6243498e-10 -407.76609 0 817778 -407.76609 -407.76609 -6.5754783e-10 -4.2919242e-10 9.6226387e-10 -2.5057149e-09 -407.76609 0 Loop time of 0.973986 on 1 procs for 1743 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.760772991 -407.766085124 -407.766085124 Force two-norm initial, final = 0.807568 2.6757e-12 Force max component initial, final = 0.730533 2.15148e-12 Final line search alpha, max atom move = 1 2.15148e-12 Iterations, force evaluations = 1743 3486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78924 | 0.78924 | 0.78924 | 0.0 | 81.03 Neigh | 0.029929 | 0.029929 | 0.029929 | 0.0 | 3.07 Comm | 0.037472 | 0.037472 | 0.037472 | 0.0 | 3.85 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.04 Modify | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.17 Other | | 0.1154 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817778 -407.87637 -407.87637 -1022.9481 -1761.1079 88.029678 -1395.766 -407.87637 0 817800 -407.88519 -407.88519 -154.37079 40.666182 -363.89561 -139.88294 -407.88519 0 817900 -407.88665 -407.88665 -14.805217 -22.77045 7.7152001 -29.360401 -407.88665 0 818000 -407.8867 -407.8867 -0.62663735 22.255743 -10.485079 -13.650576 -407.8867 0 818100 -407.88671 -407.88671 -0.18165451 -0.29703496 1.3759614 -1.6238899 -407.88671 0 818200 -407.88671 -407.88671 -0.089152715 -0.12996008 -0.0083223004 -0.12917576 -407.88671 0 818300 -407.88671 -407.88671 0.00026806326 0.006016896 -0.0035961612 -0.0016165451 -407.88671 0 818359 -407.88671 -407.88671 0.00069399303 0.0001560995 0.00097086352 0.00095501609 -407.88671 0 Loop time of 0.288124 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.876373271 -407.886709723 -407.886709723 Force two-norm initial, final = 1.96834 1.17738e-06 Force max component initial, final = 1.51153 8.32301e-07 Final line search alpha, max atom move = 1 8.32301e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20775 | 0.20775 | 0.20775 | 0.0 | 72.11 Neigh | 0.034054 | 0.034054 | 0.034054 | 0.0 | 11.82 Comm | 0.013137 | 0.013137 | 0.013137 | 0.0 | 4.56 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.04 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.15 Other | | 0.03264 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9357 Ave neighs/atom = 80.6638 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818359 -407.97828 -407.97828 -1044.3133 -1955.6812 122.72457 -1299.9832 -407.97828 0 818400 -407.98727 -407.98727 -1.2632194 12.317703 14.006382 -30.113743 -407.98727 0 818500 -407.98769 -407.98769 -0.41069185 1.3878684 -3.5330266 0.91308266 -407.98769 0 818600 -407.98771 -407.98771 -0.32658866 0.25737139 -1.2231932 -0.013944214 -407.98771 0 818700 -407.98771 -407.98771 0.28775646 -0.11410267 0.77777202 0.19960002 -407.98771 0 818800 -407.98771 -407.98771 -0.10951196 -0.1438429 -0.066728601 -0.1179644 -407.98771 0 818900 -407.98771 -407.98771 0.0056448055 0.036565033 0.0084122226 -0.028042839 -407.98771 0 819000 -407.98771 -407.98771 0.0013269746 0.012104431 0.013480367 -0.021603874 -407.98771 0 819100 -407.98771 -407.98771 3.6717179e-06 9.8571123e-06 7.1105469e-07 4.4698665e-07 -407.98771 0 819156 -407.98771 -407.98771 5.987488e-07 5.3628869e-07 4.5840411e-07 8.015536e-07 -407.98771 0 Loop time of 0.361883 on 1 procs for 797 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.978282678 -407.987705715 -407.987705715 Force two-norm initial, final = 2.05007 9.39525e-10 Force max component initial, final = 1.67736 6.8726e-10 Final line search alpha, max atom move = 1 6.8726e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27755 | 0.27755 | 0.27755 | 0.0 | 76.70 Neigh | 0.025247 | 0.025247 | 0.025247 | 0.0 | 6.98 Comm | 0.015515 | 0.015515 | 0.015515 | 0.0 | 4.29 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.04 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.17 Other | | 0.04283 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819156 -408.05341 -408.05341 -765.11141 -1564.3193 208.41366 -939.42859 -408.05341 0 819200 -408.05852 -408.05852 30.229047 63.429623 21.563318 5.6942017 -408.05852 0 819300 -408.05872 -408.05872 -13.391943 19.084916 -10.225736 -49.035007 -408.05872 0 819400 -408.05873 -408.05873 -0.33632252 -1.1334377 -0.024436986 0.14890711 -408.05873 0 819500 -408.05873 -408.05873 0.3215957 0.249055 -0.22923034 0.94496244 -408.05873 0 819600 -408.05873 -408.05873 0.0066608147 -0.022218972 -0.013347479 0.055548895 -408.05873 0 819700 -408.05873 -408.05873 0.054106981 -0.004038385 0.060663663 0.10569567 -408.05873 0 819800 -408.05873 -408.05873 -0.0010134182 -0.00022624789 -0.00050081899 -0.0023131879 -408.05873 0 819900 -408.05873 -408.05873 5.4942937e-06 8.7989836e-06 8.5375533e-06 -8.5365572e-07 -408.05873 0 820000 -408.05873 -408.05873 -1.4725644e-08 1.1421094e-08 -3.2662856e-08 -2.2935171e-08 -408.05873 0 820100 -408.05873 -408.05873 5.6086221e-09 6.3104168e-09 -1.5487028e-11 1.0530936e-08 -408.05873 0 820116 -408.05873 -408.05873 1.0342561e-08 9.8595245e-09 1.0473054e-08 1.0695105e-08 -408.05873 0 Loop time of 0.452 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.05341005 -408.058730961 -408.058730961 Force two-norm initial, final = 1.59768 1.80719e-11 Force max component initial, final = 1.34077 9.16454e-12 Final line search alpha, max atom move = 1 9.16454e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3478 | 0.3478 | 0.3478 | 0.0 | 76.95 Neigh | 0.027221 | 0.027221 | 0.027221 | 0.0 | 6.02 Comm | 0.019662 | 0.019662 | 0.019662 | 0.0 | 4.35 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.04 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.18 Other | | 0.05634 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 99 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820116 -408.09453 -408.09453 -447.23724 -1085.8361 290.35177 -546.22739 -408.09453 0 820200 -408.09668 -408.09668 0.025423481 24.054722 -13.248803 -10.729649 -408.09668 0 820300 -408.09671 -408.09671 9.8207487 -14.958487 20.53373 23.887003 -408.09671 0 820400 -408.09671 -408.09671 -2.4264868 -3.6066171 -2.3426916 -1.3301517 -408.09671 0 820476 -408.09671 -408.09671 -0.02213211 -0.016935121 -0.087457086 0.037995877 -408.09671 0 Loop time of 0.191932 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.094525771 -408.096712973 -408.096712973 Force two-norm initial, final = 1.08382 0.000113416 Force max component initial, final = 0.930196 7.48646e-05 Final line search alpha, max atom move = 1 7.48646e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13966 | 0.13966 | 0.13966 | 0.0 | 72.77 Neigh | 0.02046 | 0.02046 | 0.02046 | 0.0 | 10.66 Comm | 0.0086391 | 0.0086391 | 0.0086391 | 0.0 | 4.50 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.17 Other | | 0.0228 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820476 -408.10418 -408.10418 -99.919161 -593.03589 396.44724 -103.16883 -408.10418 0 820500 -408.10473 -408.10473 -3.3147046 -1.0785284 0.38776253 -9.253348 -408.10473 0 820600 -408.10478 -408.10478 -1.6034828 -2.5879919 -1.1660515 -1.0564051 -408.10478 0 820700 -408.10478 -408.10478 1.2888541 0.26659722 1.753079 1.8468861 -408.10478 0 820800 -408.10479 -408.10479 0.0011838433 0.0014357157 0.0013507832 0.00076503123 -408.10479 0 820900 -408.10479 -408.10479 -7.5457007e-06 -3.9877802e-05 -3.3254018e-05 5.0494718e-05 -408.10479 0 821000 -408.10479 -408.10479 2.1445473e-07 4.8724305e-07 -8.2926693e-08 2.3904784e-07 -408.10479 0 821017 -408.10479 -408.10479 -3.9676861e-08 -2.583019e-08 -5.0375054e-08 -4.2825339e-08 -408.10479 0 Loop time of 0.242192 on 1 procs for 541 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 = -408.10418362 -408.104786137 -408.104786137 Force two-norm initial, final = 0.622238 7.66895e-11 Force max component initial, final = 0.507884 4.31228e-11 Final line search alpha, max atom move = 1 4.31228e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19261 | 0.19261 | 0.19261 | 0.0 | 79.53 Neigh | 0.0087419 | 0.0087419 | 0.0087419 | 0.0 | 3.61 Comm | 0.010161 | 0.010161 | 0.010161 | 0.0 | 4.20 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.04 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.17 Other | | 0.03017 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 34 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 : 821017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821017 -408.08705 -408.08705 186.14762 -268.54295 565.85939 261.12641 -408.08705 0 821100 -408.08754 -408.08754 2.1592946 1.0533884 -6.1436958 11.568191 -408.08754 0 821200 -408.08755 -408.08755 -1.0870625 2.0230541 -2.3220464 -2.9621953 -408.08755 0 821300 -408.08755 -408.08755 -0.2397897 -0.36541402 -0.13770779 -0.21624728 -408.08755 0 821400 -408.08755 -408.08755 0.00552615 -0.019265931 -0.036233637 0.072078017 -408.08755 0 821500 -408.08755 -408.08755 0.00021080363 0.00044303872 0.0011055753 -0.00091620315 -408.08755 0 821574 -408.08755 -408.08755 0.00026335398 0.00017951596 0.00034448181 0.00026606418 -408.08755 0 Loop time of 0.280132 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.087048093 -408.087554345 -408.087554345 Force two-norm initial, final = 0.586014 4.28276e-07 Force max component initial, final = 0.48458 2.94932e-07 Final line search alpha, max atom move = 1 2.94932e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21394 | 0.21394 | 0.21394 | 0.0 | 76.37 Neigh | 0.017577 | 0.017577 | 0.017577 | 0.0 | 6.27 Comm | 0.01243 | 0.01243 | 0.01243 | 0.0 | 4.44 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.18 Other | | 0.0356 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821574 -408.04669 -408.04669 396.60344 -119.68005 774.90244 534.58793 -408.04669 0 821600 -408.04783 -408.04783 91.653389 65.853884 63.821503 145.28478 -408.04783 0 821700 -408.04793 -408.04793 -11.081828 -12.174438 -0.48375434 -20.587292 -408.04793 0 821800 -408.04794 -408.04794 0.14330074 1.2863082 -0.42051957 -0.43588637 -408.04794 0 821900 -408.04794 -408.04794 -1.122991 -0.8747438 -0.8047869 -1.6894424 -408.04794 0 822000 -408.04794 -408.04794 0.1950315 0.47223466 -0.15122046 0.26408029 -408.04794 0 822100 -408.04794 -408.04794 0.019818659 0.029156427 -0.035860266 0.066159816 -408.04794 0 822200 -408.04794 -408.04794 0.11128527 0.21026663 0.051521051 0.072068122 -408.04794 0 822243 -408.04794 -408.04794 -0.027089339 0.0090171382 -0.042655738 -0.047629416 -408.04794 0 Loop time of 0.306238 on 1 procs for 669 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.046691622 -408.047937176 -408.047937176 Force two-norm initial, final = 0.823457 8.30421e-05 Force max component initial, final = 0.663681 4.0798e-05 Final line search alpha, max atom move = 1 4.0798e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23513 | 0.23513 | 0.23513 | 0.0 | 76.78 Neigh | 0.017463 | 0.017463 | 0.017463 | 0.0 | 5.70 Comm | 0.013543 | 0.013543 | 0.013543 | 0.0 | 4.42 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.04 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.18 Other | | 0.03942 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822243 -407.98659 -407.98659 582.28419 19.64702 969.57394 757.63159 -407.98659 0 822300 -407.98877 -407.98877 7.962593 7.9482825 5.678934 10.260563 -407.98877 0 822400 -407.98882 -407.98882 -0.27274501 1.26414 -1.8879335 -0.19444151 -407.98882 0 822500 -407.98882 -407.98882 -0.2359961 -0.35020157 0.094054596 -0.45184132 -407.98882 0 822600 -407.98882 -407.98882 -0.13270012 -0.33130344 0.012947314 -0.079744237 -407.98882 0 822700 -407.98882 -407.98882 0.0092408458 0.0097934798 -0.017293644 0.035222702 -407.98882 0 822749 -407.98882 -407.98882 -0.011734527 -0.016718439 0.0057574847 -0.024242628 -407.98882 0 Loop time of 0.229185 on 1 procs for 506 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.986589436 -407.98881925 -407.98881925 Force two-norm initial, final = 1.06999 2.60857e-05 Force max component initial, final = 0.830624 2.07723e-05 Final line search alpha, max atom move = 1 2.07723e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17127 | 0.17127 | 0.17127 | 0.0 | 74.73 Neigh | 0.018116 | 0.018116 | 0.018116 | 0.0 | 7.90 Comm | 0.010566 | 0.010566 | 0.010566 | 0.0 | 4.61 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.17 Other | | 0.02877 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822749 -407.9119 -407.9119 738.78027 163.82719 1133.1972 919.31641 -407.9119 0 822800 -407.91503 -407.91503 -44.23219 -51.155483 14.625685 -96.16677 -407.91503 0 822900 -407.91517 -407.91517 11.596037 13.671327 4.5856618 16.531121 -407.91517 0 823000 -407.91518 -407.91518 0.69542739 0.81128063 0.3456047 0.92939684 -407.91518 0 823100 -407.91518 -407.91518 0.025891142 0.046660708 -0.0065065921 0.037519309 -407.91518 0 823200 -407.91518 -407.91518 -0.00022538319 -6.8422789e-05 -0.00023299143 -0.00037473537 -407.91518 0 823300 -407.91518 -407.91518 -3.9065e-07 -3.0312413e-06 -3.7445441e-06 5.6038354e-06 -407.91518 0 823380 -407.91518 -407.91518 2.2112209e-08 3.5790841e-08 -2.6275977e-08 5.6821765e-08 -407.91518 0 Loop time of 0.281253 on 1 procs for 631 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.911899773 -407.915177397 -407.915177397 Force two-norm initial, final = 1.27779 6.83997e-11 Force max component initial, final = 0.971156 4.87098e-11 Final line search alpha, max atom move = 1 4.87098e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21319 | 0.21319 | 0.21319 | 0.0 | 75.80 Neigh | 0.018644 | 0.018644 | 0.018644 | 0.0 | 6.63 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 4.65 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.04 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.19 Other | | 0.03569 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823380 -407.83049 -407.83049 781.54923 224.491 1161.1944 958.96225 -407.83049 0 823400 -407.83391 -407.83391 -18.589369 -26.806558 6.7845447 -35.746093 -407.83391 0 823500 -407.8343 -407.8343 -0.68198223 -0.39991606 -1.6972868 0.05125614 -407.8343 0 823600 -407.8343 -407.8343 -0.57315786 -0.99874757 -0.12806457 -0.59266144 -407.8343 0 823700 -407.8343 -407.8343 -0.43355053 -0.24810867 -0.038406924 -1.014136 -407.8343 0 823800 -407.8343 -407.8343 -0.19379977 -0.23085501 -0.37555348 0.025009165 -407.8343 0 823900 -407.8343 -407.8343 0.33102344 0.24053766 0.19336756 0.55916511 -407.8343 0 824000 -407.8343 -407.8343 0.026296212 -0.073463676 -0.02071102 0.17306333 -407.8343 0 824100 -407.8343 -407.8343 0.0027795243 -0.020298177 0.012036499 0.016600251 -407.8343 0 824200 -407.8343 -407.8343 3.802689e-05 -4.3492939e-06 0.00010070924 1.7720722e-05 -407.8343 0 824300 -407.8343 -407.8343 1.4332472e-07 4.9708292e-07 -9.7983393e-08 3.0874625e-08 -407.8343 0 824400 -407.8343 -407.8343 6.5076401e-09 2.2809347e-08 2.0186024e-09 -5.3050291e-09 -407.8343 0 824406 -407.8343 -407.8343 4.6554222e-09 -6.3202652e-10 -1.0953714e-08 2.5552007e-08 -407.8343 0 Loop time of 0.426108 on 1 procs for 1026 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.830490194 -407.834304674 -407.834304674 Force two-norm initial, final = 1.32561 2.42319e-11 Force max component initial, final = 0.995623 2.19158e-11 Final line search alpha, max atom move = 1 2.19158e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33402 | 0.33402 | 0.33402 | 0.0 | 78.39 Neigh | 0.018772 | 0.018772 | 0.018772 | 0.0 | 4.41 Comm | 0.018731 | 0.018731 | 0.018731 | 0.0 | 4.40 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.05 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.20 Other | | 0.05351 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 75 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824406 -407.7545 -407.7545 629.88549 134.29754 945.13645 810.22247 -407.7545 0 824500 -407.75759 -407.75759 -2.2593356 27.334567 5.1053228 -39.217896 -407.75759 0 824600 -407.75763 -407.75763 -0.93767292 -0.60407173 -0.33576119 -1.8731858 -407.75763 0 824700 -407.75763 -407.75763 0.17350355 -0.1425685 0.23451452 0.42856462 -407.75763 0 824800 -407.75763 -407.75763 0.32337696 0.44440297 0.33440371 0.1913242 -407.75763 0 824900 -407.75763 -407.75763 -0.0014512476 -0.011795993 -0.0013299689 0.0087722188 -407.75763 0 825000 -407.75763 -407.75763 -0.0054310144 -0.014339986 -0.012095056 0.010141999 -407.75763 0 825100 -407.75763 -407.75763 -0.0047012718 -0.017666472 -0.020006856 0.023569512 -407.75763 0 825200 -407.75763 -407.75763 0.00013738134 0.00013516186 0.00011518855 0.00016179361 -407.75763 0 825283 -407.75763 -407.75763 1.0773605e-08 1.3857978e-08 1.4713568e-08 3.7492675e-09 -407.75763 0 Loop time of 0.375219 on 1 procs for 877 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.754498701 -407.757634633 -407.757634633 Force two-norm initial, final = 1.09123 3.11434e-11 Force max component initial, final = 0.810817 1.26241e-11 Final line search alpha, max atom move = 1 1.26241e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.283 | 0.283 | 0.283 | 0.0 | 75.42 Neigh | 0.028664 | 0.028664 | 0.028664 | 0.0 | 7.64 Comm | 0.016721 | 0.016721 | 0.016721 | 0.0 | 4.46 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.19 Other | | 0.04601 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825283 -407.69925 -407.69925 372.72218 7.711478 569.00086 541.4542 -407.69925 0 825300 -407.70058 -407.70058 75.511135 258.72243 -90.636002 58.446977 -407.70058 0 825400 -407.7009 -407.7009 3.8465133 3.4640797 4.0419476 4.0335127 -407.7009 0 825500 -407.70091 -407.70091 -0.54646202 -0.93620026 -0.64767115 -0.055514655 -407.70091 0 825600 -407.70091 -407.70091 0.26737484 -0.1154884 0.34870241 0.56891052 -407.70091 0 825700 -407.70091 -407.70091 0.044381189 0.011277609 0.069885097 0.05198086 -407.70091 0 825800 -407.70091 -407.70091 5.7990055e-05 4.735138e-05 6.3249651e-05 6.3369134e-05 -407.70091 0 825900 -407.70091 -407.70091 3.2353691e-06 4.5692687e-06 2.4862646e-06 2.6505741e-06 -407.70091 0 826000 -407.70091 -407.70091 1.2280652e-08 2.2654188e-08 -4.1647717e-09 1.8352539e-08 -407.70091 0 826068 -407.70091 -407.70091 1.3629657e-09 8.0002352e-09 2.4566555e-09 -6.3679935e-09 -407.70091 0 Loop time of 0.327187 on 1 procs for 785 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.699248954 -407.700911533 -407.700911533 Force two-norm initial, final = 0.68532 1.06107e-11 Force max component initial, final = 0.488395 6.87011e-12 Final line search alpha, max atom move = 1 6.87011e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2512 | 0.2512 | 0.2512 | 0.0 | 76.77 Neigh | 0.020376 | 0.020376 | 0.020376 | 0.0 | 6.23 Comm | 0.014437 | 0.014437 | 0.014437 | 0.0 | 4.41 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.04 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.17 Other | | 0.04049 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826068 -407.67979 -407.67979 132.77814 -25.033195 164.28711 259.08051 -407.67979 0 826100 -407.68019 -407.68019 -12.137414 -38.152161 -1.4466821 3.1866021 -407.68019 0 826200 -407.68025 -407.68025 1.4960947 0.45828125 3.4334762 0.59652668 -407.68025 0 826300 -407.68025 -407.68025 0.087302983 0.34769464 -0.19673681 0.11095111 -407.68025 0 826400 -407.68025 -407.68025 -0.24940843 -0.19927081 -0.35656754 -0.19238695 -407.68025 0 826500 -407.68025 -407.68025 0.0090670786 0.008210353 0.0064991423 0.012491741 -407.68025 0 826597 -407.68025 -407.68025 -9.3628141e-06 1.8399508e-05 -7.7983112e-05 3.1495161e-05 -407.68025 0 Loop time of 0.212779 on 1 procs for 529 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679788982 -407.680254707 -407.680254707 Force two-norm initial, final = 0.270205 7.98231e-08 Force max component initial, final = 0.22247 6.69703e-08 Final line search alpha, max atom move = 1 6.69703e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16433 | 0.16433 | 0.16433 | 0.0 | 77.23 Neigh | 0.011404 | 0.011404 | 0.011404 | 0.0 | 5.36 Comm | 0.0094769 | 0.0094769 | 0.0094769 | 0.0 | 4.45 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.17 Other | | 0.02713 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826597 -407.70144 -407.70144 -128.07881 -55.399536 -280.74762 -48.089285 -407.70144 0 826600 -407.70147 -407.70147 54.194005 9.9349527 132.86831 19.778753 -407.70147 0 826700 -407.70185 -407.70185 -2.2094285 1.4695531 -1.3083405 -6.7894982 -407.70185 0 826800 -407.70187 -407.70187 -1.0664163 1.0275109 2.6414162 -6.8681761 -407.70187 0 826900 -407.70187 -407.70187 -0.80010953 -0.91129302 -1.372529 -0.11650661 -407.70187 0 827000 -407.70187 -407.70187 0.084998828 0.094850739 0.094767882 0.065377864 -407.70187 0 827100 -407.70187 -407.70187 0.0022169908 -0.008909373 0.004688561 0.010871784 -407.70187 0 827177 -407.70187 -407.70187 -0.00087204937 -3.0517918e-05 -0.0012880419 -0.0012975883 -407.70187 0 Loop time of 0.256219 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.701438523 -407.701869199 -407.701869199 Force two-norm initial, final = 0.25942 1.57526e-06 Force max component initial, final = 0.241119 1.11428e-06 Final line search alpha, max atom move = 1 1.11428e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18906 | 0.18906 | 0.18906 | 0.0 | 73.79 Neigh | 0.025303 | 0.025303 | 0.025303 | 0.0 | 9.88 Comm | 0.011483 | 0.011483 | 0.011483 | 0.0 | 4.48 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.17 Other | | 0.02985 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 102 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827177 -407.7553 -407.7553 -429.28495 -179.71226 -744.68402 -363.45857 -407.7553 0 827200 -407.75667 -407.75667 -9.8794618 -4.290029 -4.7916939 -20.556663 -407.75667 0 827300 -407.75675 -407.75675 1.2332633 1.6221683 0.74829512 1.3293265 -407.75675 0 827400 -407.75675 -407.75675 1.0809152 1.5803936 0.72213542 0.94021655 -407.75675 0 827500 -407.75675 -407.75675 -0.19526138 -0.17726698 -0.22871254 -0.17980462 -407.75675 0 827600 -407.75675 -407.75675 0.00092653778 0.00063445288 -0.00059257292 0.0027377334 -407.75675 0 827604 -407.75675 -407.75675 0.0016283803 -0.00032788452 0.0019856068 0.0032274185 -407.75675 0 Loop time of 0.17897 on 1 procs for 427 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.755298317 -407.756753286 -407.756753286 Force two-norm initial, final = 0.741996 4.99234e-06 Force max component initial, final = 0.639497 2.77067e-06 Final line search alpha, max atom move = 1 2.77067e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13738 | 0.13738 | 0.13738 | 0.0 | 76.76 Neigh | 0.011715 | 0.011715 | 0.011715 | 0.0 | 6.55 Comm | 0.0078659 | 0.0078659 | 0.0078659 | 0.0 | 4.40 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.17 Other | | 0.02163 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827604 -407.82518 -407.82518 -654.83519 -312.84574 -1076.7619 -574.89793 -407.82518 0 827700 -407.8277 -407.8277 -56.944764 -46.088645 -62.081315 -62.664333 -407.8277 0 827800 -407.82771 -407.82771 -1.3420226 -1.3704901 0.66046909 -3.3160467 -407.82771 0 827900 -407.82771 -407.82771 -0.25918605 -0.27411056 -0.036221916 -0.46722568 -407.82771 0 828000 -407.82771 -407.82771 -0.0081497136 -0.01250194 -0.0088392468 -0.0031079537 -407.82771 0 828062 -407.82771 -407.82771 -0.049375765 -0.12822354 -0.0046339615 -0.015269793 -407.82771 0 Loop time of 0.20138 on 1 procs for 458 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.825175446 -407.82771436 -407.82771436 Force two-norm initial, final = 1.09934 0.000111247 Force max component initial, final = 0.924343 0.000110016 Final line search alpha, max atom move = 1 0.000110016 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15341 | 0.15341 | 0.15341 | 0.0 | 76.18 Neigh | 0.013127 | 0.013127 | 0.013127 | 0.0 | 6.52 Comm | 0.0091069 | 0.0091069 | 0.0091069 | 0.0 | 4.52 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.19 Other | | 0.02528 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828062 -407.8972 -407.8972 -692.80327 -309.98454 -1160.6111 -607.81417 -407.8972 0 828100 -407.89975 -407.89975 16.699077 59.99183 -20.820318 10.925718 -407.89975 0 828200 -407.89982 -407.89982 -0.21287626 -0.84060334 0.39795423 -0.19597967 -407.89982 0 828300 -407.89982 -407.89982 0.52588945 -0.33389918 0.31826127 1.5933062 -407.89982 0 828400 -407.89982 -407.89982 -0.27394656 -0.12184905 0.19442049 -0.89441112 -407.89982 0 828500 -407.89982 -407.89982 -0.79719899 -0.72132439 -0.98827013 -0.68200245 -407.89982 0 828600 -407.89982 -407.89982 -0.13139435 -0.19664455 0.16765258 -0.36519108 -407.89982 0 828700 -407.89982 -407.89982 -0.3604031 -0.44536072 -0.23478808 -0.40106049 -407.89982 0 828800 -407.89982 -407.89982 -0.093718081 -0.13555905 -0.091651649 -0.053943544 -407.89982 0 828900 -407.89982 -407.89982 -0.00057069352 0.0064970235 0.010700693 -0.018909797 -407.89982 0 829000 -407.89982 -407.89982 0.013089924 0.0020160286 0.0060191228 0.031234622 -407.89982 0 829100 -407.89982 -407.89982 0.0083515505 0.0091340539 0.018355956 -0.0024353584 -407.89982 0 829200 -407.89982 -407.89982 -4.0221154e-06 9.3949248e-05 -9.1811805e-05 -1.4203789e-05 -407.89982 0 829300 -407.89982 -407.89982 1.2138016e-09 -1.9698374e-07 8.1270707e-08 1.1935444e-07 -407.89982 0 829400 -407.89982 -407.89982 -7.9074383e-09 -1.1996858e-08 -3.7753411e-09 -7.9501159e-09 -407.89982 0 829482 -407.89982 -407.89982 9.0786633e-09 1.0987644e-09 1.7960589e-08 8.176637e-09 -407.89982 0 Loop time of 0.586269 on 1 procs for 1420 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.897199339 -407.899822772 -407.899822772 Force two-norm initial, final = 1.17326 1.6997e-11 Force max component initial, final = 0.995858 1.54122e-11 Final line search alpha, max atom move = 1 1.54122e-11 Iterations, force evaluations = 1420 2840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46826 | 0.46826 | 0.46826 | 0.0 | 79.87 Neigh | 0.012503 | 0.012503 | 0.012503 | 0.0 | 2.13 Comm | 0.025613 | 0.025613 | 0.025613 | 0.0 | 4.37 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.04 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.19 Other | | 0.07851 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829482 -407.96147 -407.96147 -571.05531 -169.73814 -1039.4793 -503.94853 -407.96147 0 829500 -407.96324 -407.96324 -44.944068 -12.797312 -10.77798 -111.25691 -407.96324 0 829600 -407.96333 -407.96333 -3.3520034 -3.168606 -2.8224524 -4.0649518 -407.96333 0 829700 -407.96334 -407.96334 0.051568698 0.097143639 -0.52309223 0.58065468 -407.96334 0 829800 -407.96334 -407.96334 -0.70495149 -0.83418154 -0.50189692 -0.778776 -407.96334 0 829900 -407.96334 -407.96334 -0.04575838 -0.0050907566 -0.012381668 -0.11980272 -407.96334 0 829985 -407.96334 -407.96334 6.1427533e-05 0.00040503827 -7.1412932e-05 -0.00014934274 -407.96334 0 Loop time of 0.22567 on 1 procs for 503 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.9614743 -407.963338163 -407.963338163 Force two-norm initial, final = 1.0166 7.29663e-07 Force max component initial, final = 0.891506 3.47197e-07 Final line search alpha, max atom move = 1 3.47197e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17167 | 0.17167 | 0.17167 | 0.0 | 76.07 Neigh | 0.015385 | 0.015385 | 0.015385 | 0.0 | 6.82 Comm | 0.010232 | 0.010232 | 0.010232 | 0.0 | 4.53 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.04 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.18 Other | | 0.02788 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829985 -408.01157 -408.01157 -411.75736 -8.0123132 -859.01095 -368.24883 -408.01157 0 830000 -408.0126 -408.0126 -11.761494 -16.188597 -8.6483944 -10.44749 -408.0126 0 830100 -408.01265 -408.01265 8.1876936 17.077014 7.427685 0.058382385 -408.01265 0 830200 -408.01266 -408.01266 0.13498114 0.49460882 0.49024096 -0.57990635 -408.01266 0 830300 -408.01266 -408.01266 0.014911182 0.033441025 0.14677134 -0.13547882 -408.01266 0 830400 -408.01266 -408.01266 0.0031878292 0.010192252 -0.0072218792 0.0065931153 -408.01266 0 830500 -408.01266 -408.01266 0.0013857062 -0.0059074887 -0.0025952811 0.012659889 -408.01266 0 830600 -408.01266 -408.01266 -7.8899406e-05 -0.001810017 0.001832223 -0.00025890423 -408.01266 0 830700 -408.01266 -408.01266 -0.00039628899 -0.0084151361 0.00056964292 0.0066566263 -408.01266 0 830800 -408.01266 -408.01266 -3.3518131e-07 -1.070551e-06 -1.0795627e-06 1.1445698e-06 -408.01266 0 830900 -408.01266 -408.01266 -1.0521975e-09 1.9536269e-09 -7.5943043e-09 2.4840848e-09 -408.01266 0 831000 -408.01266 -408.01266 -4.2060262e-09 -4.5615656e-09 -4.2298596e-09 -3.8266535e-09 -408.01266 0 831008 -408.01266 -408.01266 -4.1248338e-10 2.4686722e-09 2.5735764e-09 -6.2796987e-09 -408.01266 0 Loop time of 0.452796 on 1 procs for 1023 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.011569749 -408.012656061 -408.012656061 Force two-norm initial, final = 0.812157 6.55133e-12 Force max component initial, final = 0.736451 5.38226e-12 Final line search alpha, max atom move = 1 5.38226e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37048 | 0.37048 | 0.37048 | 0.0 | 81.82 Neigh | 0.0065458 | 0.0065458 | 0.0065458 | 0.0 | 1.45 Comm | 0.018317 | 0.018317 | 0.018317 | 0.0 | 4.05 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.04 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.19 Other | | 0.05638 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 831008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831008 -408.0438 -408.0438 -248.93613 141.84895 -662.51399 -226.14334 -408.0438 0 831100 -408.0443 -408.0443 -0.56536148 1.8468722 -1.446964 -2.0959926 -408.0443 0 831200 -408.0443 -408.0443 -0.9540843 -0.63107917 -1.8771919 -0.35398186 -408.0443 0 831300 -408.0443 -408.0443 0.90543588 1.0123548 1.0557723 0.64818054 -408.0443 0 831400 -408.0443 -408.0443 0.19883149 0.14587319 0.32244101 0.12818028 -408.0443 0 831500 -408.0443 -408.0443 0.077257398 0.1734594 0.089653547 -0.03134075 -408.0443 0 831600 -408.0443 -408.0443 -0.15830928 -0.26030795 -0.17209005 -0.042529828 -408.0443 0 831700 -408.0443 -408.0443 -0.011387686 -0.066631601 -0.027983577 0.060452118 -408.0443 0 831800 -408.0443 -408.0443 0.0095823852 0.0070661001 0.056042355 -0.0343613 -408.0443 0 831900 -408.0443 -408.0443 5.3185927e-05 -0.00016654799 -8.6194535e-05 0.00041230031 -408.0443 0 831914 -408.0443 -408.0443 0.0005401323 0.00050571707 0.00055136804 0.00056331178 -408.0443 0 Loop time of 0.382955 on 1 procs for 906 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.043795071 -408.044304577 -408.044304577 Force two-norm initial, final = 0.618183 9.98001e-07 Force max component initial, final = 0.567835 4.82728e-07 Final line search alpha, max atom move = 1 4.82728e-07 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3133 | 0.3133 | 0.3133 | 0.0 | 81.81 Neigh | 0.0044062 | 0.0044062 | 0.0044062 | 0.0 | 1.15 Comm | 0.015902 | 0.015902 | 0.015902 | 0.0 | 4.15 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.04 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.18 Other | | 0.04849 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 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 : 831914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831914 -408.0565 -408.0565 -93.557475 284.5525 -478.63534 -86.589589 -408.0565 0 832000 -408.05669 -408.05669 0.64906021 0.77457548 -1.4110965 2.5837016 -408.05669 0 832100 -408.05669 -408.05669 -0.026405213 1.0850864 -1.6116862 0.4473842 -408.05669 0 832200 -408.05669 -408.05669 0.033154554 0.045692859 0.020012038 0.033758765 -408.05669 0 832300 -408.05669 -408.05669 0.00076460841 0.00054692156 0.00036622174 0.0013806819 -408.05669 0 832400 -408.05669 -408.05669 -4.5736287e-07 -6.3751109e-08 -4.1177247e-06 2.8093872e-06 -408.05669 0 832500 -408.05669 -408.05669 -2.5609416e-09 -9.068417e-09 2.9528983e-09 -1.5673061e-09 -408.05669 0 832600 -408.05669 -408.05669 -4.050875e-09 -5.6185228e-09 -1.1658189e-09 -5.3682833e-09 -408.05669 0 832631 -408.05669 -408.05669 -3.3725371e-09 -3.0298975e-09 -3.3064791e-09 -3.7812349e-09 -408.05669 0 Loop time of 0.301037 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.056499674 -408.05668735 -408.05668735 Force two-norm initial, final = 0.484628 7.48456e-12 Force max component initial, final = 0.410166 3.24011e-12 Final line search alpha, max atom move = 1 3.24011e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24558 | 0.24558 | 0.24558 | 0.0 | 81.58 Neigh | 0.0029969 | 0.0029969 | 0.0029969 | 0.0 | 1.00 Comm | 0.012498 | 0.012498 | 0.012498 | 0.0 | 4.15 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.19 Other | | 0.03926 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 832631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832631 -408.04794 -408.04794 120.00998 585.94161 -348.82772 122.91606 -408.04794 0 832700 -408.04828 -408.04828 2.1880986 3.1606058 1.2680015 2.1356885 -408.04828 0 832800 -408.04828 -408.04828 0.75762394 0.23985231 0.89335362 1.1396659 -408.04828 0 832900 -408.04828 -408.04828 0.44436484 0.14727211 0.39205081 0.7937716 -408.04828 0 833000 -408.04828 -408.04828 -0.10166705 -0.25404671 0.14979637 -0.20075083 -408.04828 0 833100 -408.04828 -408.04828 -0.064129964 -0.24553804 0.020449166 0.032698982 -408.04828 0 833200 -408.04828 -408.04828 -0.1049041 -0.13358247 -0.070407057 -0.11072278 -408.04828 0 833300 -408.04828 -408.04828 -0.092350642 -0.030997597 -0.15456406 -0.091490266 -408.04828 0 833400 -408.04828 -408.04828 -1.0913245e-05 -2.1687725e-05 -2.1396333e-05 1.0344322e-05 -408.04828 0 833449 -408.04828 -408.04828 -0.00010154086 -9.1674298e-05 -0.00010427521 -0.00010867308 -408.04828 0 Loop time of 0.362288 on 1 procs for 818 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.047944767 -408.048280252 -408.048280252 Force two-norm initial, final = 0.596922 1.53384e-07 Force max component initial, final = 0.502088 9.31265e-08 Final line search alpha, max atom move = 1 9.31265e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29578 | 0.29578 | 0.29578 | 0.0 | 81.64 Neigh | 0.0030136 | 0.0030136 | 0.0030136 | 0.0 | 0.83 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 4.11 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.18 Other | | 0.04781 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 833449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833449 -408.01313 -408.01313 421.11086 1077.5311 -270.46198 456.26349 -408.01313 0 833500 -408.01469 -408.01469 2.9012366 4.2811414 1.1864407 3.2361276 -408.01469 0 833600 -408.01471 -408.01471 0.80611883 4.6431002 -3.4443256 1.2195819 -408.01471 0 833700 -408.01471 -408.01471 0.50661353 0.52204184 0.1423411 0.85545766 -408.01471 0 833800 -408.01471 -408.01471 -0.082554879 0.017256896 -0.15817366 -0.10674787 -408.01471 0 833900 -408.01471 -408.01471 0.0029941157 0.0074086605 0.00087766425 0.00069602239 -408.01471 0 834000 -408.01471 -408.01471 5.6325894e-06 -4.7470214e-05 5.3367167e-05 1.1000815e-05 -408.01471 0 834100 -408.01471 -408.01471 7.6611572e-08 2.3236603e-07 5.9922199e-07 -6.017533e-07 -408.01471 0 834200 -408.01471 -408.01471 -1.0983747e-08 -1.6801121e-08 -9.4281475e-09 -6.7219734e-09 -408.01471 0 834256 -408.01471 -408.01471 1.2509703e-09 -1.4500558e-09 1.4139501e-09 3.7890165e-09 -408.01471 0 Loop time of 0.353377 on 1 procs for 807 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.013127943 -408.014707466 -408.014707466 Force two-norm initial, final = 1.04173 4.11262e-12 Force max component initial, final = 0.923381 3.24765e-12 Final line search alpha, max atom move = 1 3.24765e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28155 | 0.28155 | 0.28155 | 0.0 | 79.67 Neigh | 0.011321 | 0.011321 | 0.011321 | 0.0 | 3.20 Comm | 0.01485 | 0.01485 | 0.01485 | 0.0 | 4.20 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.19 Other | | 0.04484 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834256 -407.94722 -407.94722 756.58609 1604.7745 -195.06504 860.04882 -407.94722 0 834300 -407.95135 -407.95135 -9.1403122 -14.258498 -4.4603519 -8.7020867 -407.95135 0 834400 -407.95144 -407.95144 -5.1837505 -5.1565984 -4.3945174 -6.0001356 -407.95144 0 834500 -407.95144 -407.95144 -1.2429369 -0.75456194 -1.0530471 -1.9212016 -407.95144 0 834600 -407.95144 -407.95144 -0.000407561 0.0023822132 -0.00308453 -0.00052036624 -407.95144 0 834667 -407.95144 -407.95144 0.0001111691 0.0001703589 4.9420449e-05 0.00011372796 -407.95144 0 Loop time of 0.186172 on 1 procs for 411 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 = -407.947216769 -407.951437586 -407.951437586 Force two-norm initial, final = 1.5935 1.82364e-07 Force max component initial, final = 1.37551 1.45961e-07 Final line search alpha, max atom move = 1 1.45961e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14398 | 0.14398 | 0.14398 | 0.0 | 77.33 Neigh | 0.011314 | 0.011314 | 0.011314 | 0.0 | 6.08 Comm | 0.0080764 | 0.0080764 | 0.0080764 | 0.0 | 4.34 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.17 Other | | 0.02242 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 834667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834667 -407.85152 -407.85152 1010.5094 1953.0844 -125.57843 1204.0222 -407.85152 0 834700 -407.85894 -407.85894 -17.195106 -21.486188 -17.138446 -12.960683 -407.85894 0 834800 -407.8592 -407.8592 -1.59832 -5.6214973 -1.0788167 1.9053541 -407.8592 0 834900 -407.85921 -407.85921 1.6340141 2.0375088 0.97262104 1.8919123 -407.85921 0 835000 -407.85921 -407.85921 0.27060408 0.15548165 -0.046420671 0.70275127 -407.85921 0 835100 -407.85921 -407.85921 0.0040234808 0.0038052167 0.0062393237 0.0020259019 -407.85921 0 835111 -407.85921 -407.85921 -0.022560527 -0.034725447 -0.015635848 -0.017320285 -407.85921 0 Loop time of 0.215551 on 1 procs for 444 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.851518616 -407.859211195 -407.859211195 Force two-norm initial, final = 2.00494 3.61465e-05 Force max component initial, final = 1.67475 2.97653e-05 Final line search alpha, max atom move = 1 2.97653e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1609 | 0.1609 | 0.1609 | 0.0 | 74.65 Neigh | 0.019171 | 0.019171 | 0.019171 | 0.0 | 8.89 Comm | 0.0097275 | 0.0097275 | 0.0097275 | 0.0 | 4.51 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.18 Other | | 0.02529 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835111 -407.73779 -407.73779 884.74855 1564.8798 -130.51567 1219.8815 -407.73779 0 835200 -407.74563 -407.74563 -8.8772653 10.147206 -10.232284 -26.546719 -407.74563 0 835300 -407.74565 -407.74565 0.52389955 0.54154378 0.56205057 0.46810428 -407.74565 0 835400 -407.74565 -407.74565 -0.019581161 -0.014539659 -0.0094385395 -0.034765286 -407.74565 0 835500 -407.74565 -407.74565 0.010831256 -0.0012312931 0.0060731942 0.027651868 -407.74565 0 835600 -407.74565 -407.74565 1.1472459e-06 3.5653539e-06 6.5656795e-06 -6.6892956e-06 -407.74565 0 835636 -407.74565 -407.74565 6.110615e-06 5.7935704e-06 6.7965995e-06 5.7416752e-06 -407.74565 0 Loop time of 0.250256 on 1 procs for 525 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.737794177 -407.74564927 -407.74564927 Force two-norm initial, final = 1.74624 9.12203e-09 Force max component initial, final = 1.34266 5.83716e-09 Final line search alpha, max atom move = 1 5.83716e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19022 | 0.19022 | 0.19022 | 0.0 | 76.01 Neigh | 0.018806 | 0.018806 | 0.018806 | 0.0 | 7.51 Comm | 0.010922 | 0.010922 | 0.010922 | 0.0 | 4.36 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.38 Other | | 0.02927 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 72 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 : 835636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835636 -407.61219 -407.61219 72.365095 -166.89841 -236.30658 620.30028 -407.61219 0 835700 -407.61573 -407.61573 -11.785087 -18.534494 -1.063752 -15.757013 -407.61573 0 835800 -407.6158 -407.6158 -11.92026 -25.515583 5.7127961 -15.957993 -407.6158 0 835900 -407.61581 -407.61581 -3.6928569 3.6034235 -7.3825093 -7.299485 -407.61581 0 836000 -407.61581 -407.61581 -0.20984173 -0.1786353 -0.20828533 -0.24260455 -407.61581 0 836100 -407.61581 -407.61581 -0.0020081038 -0.0027204642 -0.0038339928 0.0005301458 -407.61581 0 836200 -407.61581 -407.61581 -0.00075898282 -0.00022293888 0.0011961114 -0.0032501209 -407.61581 0 836300 -407.61581 -407.61581 3.9897395e-05 0.00017136868 -3.0579402e-05 -2.1097097e-05 -407.61581 0 836342 -407.61581 -407.61581 1.9803193e-05 1.9122849e-05 1.9381729e-05 2.0905001e-05 -407.61581 0 Loop time of 0.34928 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.612186848 -407.615813743 -407.615813743 Force two-norm initial, final = 0.639672 3.05944e-08 Force max component initial, final = 0.532519 1.79432e-08 Final line search alpha, max atom move = 1 1.79432e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26473 | 0.26473 | 0.26473 | 0.0 | 75.79 Neigh | 0.027389 | 0.027389 | 0.027389 | 0.0 | 7.84 Comm | 0.01552 | 0.01552 | 0.01552 | 0.0 | 4.44 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.18 Other | | 0.0409 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836342 -407.4749 -407.4749 -744.73973 -1880.1505 -349.54054 -4.5281354 -407.4749 0 836400 -407.47586 -407.47586 -0.6976326 -2.6726751 0.59308751 -0.013310162 -407.47586 0 836500 -407.47587 -407.47587 -13.897449 -16.517872 -16.792325 -8.3821497 -407.47587 0 836600 -407.47587 -407.47587 0.27952263 -0.36526143 0.53138764 0.67244169 -407.47587 0 836700 -407.47587 -407.47587 -0.01338954 0.056226279 -0.046297306 -0.050097593 -407.47587 0 836800 -407.47587 -407.47587 0.004978742 0.0011617526 0.0064195982 0.0073548753 -407.47587 0 836900 -407.47587 -407.47587 -0.004121849 -0.0027136957 -0.0052083815 -0.0044434699 -407.47587 0 837000 -407.47587 -407.47587 0.000323596 -1.6052041e-06 0.00022985561 0.00074253761 -407.47587 0 837100 -407.47587 -407.47587 1.2762681e-06 -1.7255298e-06 2.8239281e-06 2.730406e-06 -407.47587 0 837200 -407.47587 -407.47587 3.8237113e-09 5.1464553e-09 5.8033112e-09 5.2136749e-10 -407.47587 0 837206 -407.47587 -407.47587 6.3558437e-09 7.2116037e-09 1.2128174e-08 -2.7224653e-10 -407.47587 0 Loop time of 0.368797 on 1 procs for 864 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.474896195 -407.475868097 -407.475868097 Force two-norm initial, final = 1.64277 1.27214e-11 Force max component initial, final = 1.61416 1.04046e-11 Final line search alpha, max atom move = 1 1.04046e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2973 | 0.2973 | 0.2973 | 0.0 | 80.61 Neigh | 0.0081878 | 0.0081878 | 0.0081878 | 0.0 | 2.22 Comm | 0.015525 | 0.015525 | 0.015525 | 0.0 | 4.21 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.04 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.18 Other | | 0.04697 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 837206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837206 -407.33323 -407.33323 -862.23233 -2194.5606 -364.04384 -28.092524 -407.33323 0 837300 -407.33449 -407.33449 2.2709511 6.3288662 3.8104472 -3.3264602 -407.33449 0 837400 -407.33449 -407.33449 1.6401094 3.6072181 -0.11796524 1.4310754 -407.33449 0 837500 -407.33449 -407.33449 0.043395754 0.10841674 0.058719251 -0.036948727 -407.33449 0 837600 -407.33449 -407.33449 -0.026852744 0.0069692956 -0.099052305 0.011524776 -407.33449 0 837700 -407.33449 -407.33449 0.0044414209 0.0043332156 0.0036458365 0.0053452106 -407.33449 0 837800 -407.33449 -407.33449 0.00022835953 0.00012703123 0.00022458254 0.00033346483 -407.33449 0 837900 -407.33449 -407.33449 1.0182171e-06 1.0752544e-06 1.1960846e-06 7.8331218e-07 -407.33449 0 838000 -407.33449 -407.33449 2.473317e-09 4.1865107e-10 2.3902435e-09 4.6110563e-09 -407.33449 0 838013 -407.33449 -407.33449 -1.9218989e-10 2.281883e-09 1.1816738e-10 -2.97662e-09 -407.33449 0 Loop time of 0.349567 on 1 procs for 807 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.333232037 -407.334493 -407.334493 Force two-norm initial, final = 1.90983 4.89958e-12 Force max component initial, final = 1.8831 2.55185e-12 Final line search alpha, max atom move = 1 2.55185e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27844 | 0.27844 | 0.27844 | 0.0 | 79.65 Neigh | 0.011648 | 0.011648 | 0.011648 | 0.0 | 3.33 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 4.22 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.04 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.17 Other | | 0.044 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838013 -407.33872 -407.33872 2.3214358 20.965557 16.265965 -30.267215 -407.33872 0 838100 -407.33872 -407.33872 -1.6436279 -1.3911018 -2.2049902 -1.3347919 -407.33872 0 838200 -407.33872 -407.33872 -0.0038010176 0.19697403 -0.13339438 -0.074982706 -407.33872 0 838300 -407.33872 -407.33872 -0.12833839 -0.23959738 0.02491944 -0.17033722 -407.33872 0 838400 -407.33872 -407.33872 -0.016438328 -0.0057991136 0.02047842 -0.06399429 -407.33872 0 838500 -407.33872 -407.33872 3.9144386e-05 0.00012971601 -1.4045098e-05 1.7622429e-06 -407.33872 0 838600 -407.33872 -407.33872 -2.3951294e-07 1.3438757e-07 -4.8708949e-07 -3.6583689e-07 -407.33872 0 838604 -407.33872 -407.33872 6.4456598e-07 6.9143559e-07 8.0441663e-07 4.378457e-07 -407.33872 0 Loop time of 0.258978 on 1 procs for 591 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.338715152 -407.338718761 -407.338718761 Force two-norm initial, final = 0.0352759 1.02205e-09 Force max component initial, final = 0.0259559 6.89832e-10 Final line search alpha, max atom move = 1 6.89832e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21362 | 0.21362 | 0.21362 | 0.0 | 82.48 Neigh | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.18 Comm | 0.010543 | 0.010543 | 0.010543 | 0.0 | 4.07 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.04 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.18 Other | | 0.03379 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838604 -407.20163 -407.20163 -537.96726 -1640.3357 -287.74398 314.1779 -407.20163 0 838700 -407.20295 -407.20295 5.1156269 4.502338 -5.102087 15.94663 -407.20295 0 838800 -407.20296 -407.20296 -1.9662699 -1.4594059 -0.93226258 -3.5071411 -407.20296 0 838900 -407.20296 -407.20296 -0.58097881 0.03980783 -0.9029172 -0.87982707 -407.20296 0 839000 -407.20296 -407.20296 4.0564436e-05 -0.0016813746 2.9779185e-05 0.0017732887 -407.20296 0 839100 -407.20296 -407.20296 -4.7326031e-06 -3.5398412e-07 -7.709308e-06 -6.1345171e-06 -407.20296 0 839200 -407.20296 -407.20296 3.2012536e-08 4.9740561e-08 2.1410661e-08 2.4886388e-08 -407.20296 0 839213 -407.20296 -407.20296 -2.0205995e-08 -3.6876493e-08 -2.9074339e-11 -2.3712418e-08 -407.20296 0 Loop time of 0.286167 on 1 procs for 609 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.201634668 -407.202958209 -407.202958209 Force two-norm initial, final = 1.45779 4.03615e-11 Force max component initial, final = 1.40669 3.16411e-11 Final line search alpha, max atom move = 1 3.16411e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22566 | 0.22566 | 0.22566 | 0.0 | 78.86 Neigh | 0.012666 | 0.012666 | 0.012666 | 0.0 | 4.43 Comm | 0.011913 | 0.011913 | 0.011913 | 0.0 | 4.16 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.04 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.19 Other | | 0.03527 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839213 -407.07679 -407.07679 -229.4579 -1103.2255 -203.55247 618.40427 -407.07679 0 839300 -407.07893 -407.07893 -5.1706578 -6.5980296 -6.9440244 -1.9699195 -407.07893 0 839400 -407.07896 -407.07896 -1.1127751 4.3058211 -1.7231842 -5.9209622 -407.07896 0 839500 -407.07896 -407.07896 -0.31310117 0.21648119 -0.22287389 -0.93291082 -407.07896 0 839600 -407.07896 -407.07896 -0.0052983009 0.071582681 -0.14425887 0.05678129 -407.07896 0 839700 -407.07896 -407.07896 -0.00063940691 -0.036717088 0.075002753 -0.040203886 -407.07896 0 839733 -407.07896 -407.07896 0.011635046 0.010253824 0.0073212968 0.017330017 -407.07896 0 Loop time of 0.274217 on 1 procs for 520 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.076794997 -407.078963056 -407.078963056 Force two-norm initial, final = 1.11277 2.07596e-05 Force max component initial, final = 0.94576 1.48496e-05 Final line search alpha, max atom move = 1 1.48496e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21128 | 0.21128 | 0.21128 | 0.0 | 77.05 Neigh | 0.018005 | 0.018005 | 0.018005 | 0.0 | 6.57 Comm | 0.011502 | 0.011502 | 0.011502 | 0.0 | 4.19 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.18 Other | | 0.03283 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839733 -406.97069 -406.97069 -2.5430735 -690.97829 -119.40397 802.75304 -406.97069 0 839800 -406.97361 -406.97361 19.08871 16.568584 17.204228 23.493318 -406.97361 0 839900 -406.97367 -406.97367 3.7863683 4.6278452 1.0887272 5.6425325 -406.97367 0 840000 -406.97367 -406.97367 1.448047 1.1941366 0.25275413 2.8972503 -406.97367 0 840100 -406.97367 -406.97367 0.015697579 -0.014714277 0.00054074928 0.061266264 -406.97367 0 840200 -406.97367 -406.97367 0.0014136296 0.033606077 -0.01116697 -0.018198218 -406.97367 0 840213 -406.97367 -406.97367 -0.0013539857 0.0060535173 -0.0083381838 -0.0017772906 -406.97367 0 Loop time of 0.229792 on 1 procs for 480 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.970692214 -406.973670449 -406.973670449 Force two-norm initial, final = 0.939651 8.98659e-06 Force max component initial, final = 0.688114 7.1475e-06 Final line search alpha, max atom move = 1 7.1475e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1742 | 0.1742 | 0.1742 | 0.0 | 75.81 Neigh | 0.019021 | 0.019021 | 0.019021 | 0.0 | 8.28 Comm | 0.0099452 | 0.0099452 | 0.0099452 | 0.0 | 4.33 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.18 Other | | 0.02612 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840213 -406.88742 -406.88742 127.12414 -421.9451 -52.745941 856.06347 -406.88742 0 840300 -406.8905 -406.8905 32.683088 -9.6840453 57.597018 50.136291 -406.8905 0 840400 -406.89055 -406.89055 -0.38666079 0.011947647 -0.28754735 -0.88438267 -406.89055 0 840500 -406.89055 -406.89055 -0.24874594 0.19432099 -0.71507008 -0.22548874 -406.89055 0 840600 -406.89055 -406.89055 0.0009602582 0.00037548286 0.0026935006 -0.00018820884 -406.89055 0 840700 -406.89055 -406.89055 0.00030870212 0.00032420771 0.00029602466 0.00030587399 -406.89055 0 840800 -406.89055 -406.89055 3.4378126e-06 2.5480705e-06 3.8150362e-06 3.950331e-06 -406.89055 0 840900 -406.89055 -406.89055 8.9810555e-07 8.9340846e-07 7.5810831e-07 1.0427999e-06 -406.89055 0 841000 -406.89055 -406.89055 2.4749494e-10 2.3488962e-09 3.6035744e-09 -5.2099858e-09 -406.89055 0 841014 -406.89055 -406.89055 -2.4841048e-09 -2.2179901e-09 -1.9506103e-09 -3.283714e-09 -406.89055 0 Loop time of 0.402904 on 1 procs for 801 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.887419051 -406.890547501 -406.890547501 Force two-norm initial, final = 0.850335 4.33494e-12 Force max component initial, final = 0.733882 2.81458e-12 Final line search alpha, max atom move = 1 2.81458e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3131 | 0.3131 | 0.3131 | 0.0 | 77.71 Neigh | 0.022264 | 0.022264 | 0.022264 | 0.0 | 5.53 Comm | 0.017329 | 0.017329 | 0.017329 | 0.0 | 4.30 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.04 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.19 Other | | 0.04928 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841014 -406.82616 -406.82616 182.89719 -221.14936 -13.042199 782.88313 -406.82616 0 841100 -406.82867 -406.82867 1.1234456 2.45805 -0.27129406 1.1835809 -406.82867 0 841200 -406.82869 -406.82869 -0.73575952 -1.3961735 -0.37622912 -0.43487594 -406.82869 0 841300 -406.82869 -406.82869 -0.29919323 -0.48705338 -0.081348738 -0.32917759 -406.82869 0 841400 -406.82869 -406.82869 0.008307976 0.082318879 -0.066356248 0.0089612968 -406.82869 0 841500 -406.82869 -406.82869 -0.01854912 -0.028329392 -0.0060075386 -0.02131043 -406.82869 0 841600 -406.82869 -406.82869 -0.00020654703 0.0016754777 -0.0025157849 0.00022066603 -406.82869 0 841700 -406.82869 -406.82869 -0.0045874968 -0.0022968452 -0.0069324323 -0.004533213 -406.82869 0 841800 -406.82869 -406.82869 -2.2215021e-08 -2.2275294e-07 -2.2431497e-07 3.8042285e-07 -406.82869 0 841900 -406.82869 -406.82869 -2.0451429e-09 -3.4715914e-09 -1.1633139e-09 -1.5005236e-09 -406.82869 0 842000 -406.82869 -406.82869 1.1290016e-10 -2.5153082e-10 -7.7226305e-10 1.3624943e-09 -406.82869 0 842011 -406.82869 -406.82869 -4.2417764e-09 -5.6574693e-09 -3.6919236e-09 -3.3759363e-09 -406.82869 0 Loop time of 0.46951 on 1 procs for 997 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.826155741 -406.828691337 -406.828691337 Force two-norm initial, final = 0.727684 6.62066e-12 Force max component initial, final = 0.671272 4.85253e-12 Final line search alpha, max atom move = 1 4.85253e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3749 | 0.3749 | 0.3749 | 0.0 | 79.85 Neigh | 0.0173 | 0.0173 | 0.0173 | 0.0 | 3.68 Comm | 0.019246 | 0.019246 | 0.019246 | 0.0 | 4.10 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.04 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.19 Other | | 0.05698 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842011 -406.78342 -406.78342 183.59603 -93.720253 7.275095 637.23325 -406.78342 0 842100 -406.78505 -406.78505 -5.3647884 -7.8152377 -7.6489481 -0.63017939 -406.78505 0 842200 -406.78508 -406.78508 0.68622624 0.61990622 0.59495498 0.84381754 -406.78508 0 842300 -406.78508 -406.78508 0.33728313 0.26461622 0.84369445 -0.09646129 -406.78508 0 842400 -406.78508 -406.78508 -0.00097139852 0.0035516132 -0.006123099 -0.00034270972 -406.78508 0 842500 -406.78508 -406.78508 1.3665775e-06 1.6047843e-06 -3.2685855e-07 2.8218067e-06 -406.78508 0 842600 -406.78508 -406.78508 3.0806237e-08 1.3397307e-07 -5.6222443e-08 1.466808e-08 -406.78508 0 842673 -406.78508 -406.78508 -9.4211008e-09 -1.2636081e-08 -6.8004444e-09 -8.8267771e-09 -406.78508 0 Loop time of 0.303434 on 1 procs for 662 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.783418348 -406.785079651 -406.785079651 Force two-norm initial, final = 0.577554 1.56038e-11 Force max component initial, final = 0.5465 1.08395e-11 Final line search alpha, max atom move = 1 1.08395e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23759 | 0.23759 | 0.23759 | 0.0 | 78.30 Neigh | 0.017507 | 0.017507 | 0.017507 | 0.0 | 5.77 Comm | 0.012431 | 0.012431 | 0.012431 | 0.0 | 4.10 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.17 Other | | 0.03529 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842673 -406.75628 -406.75628 140.96813 -33.288398 12.661876 443.53092 -406.75628 0 842700 -406.75703 -406.75703 -10.705523 5.9686359 -41.146791 3.061586 -406.75703 0 842800 -406.75712 -406.75712 0.9326441 -0.52349524 3.8884983 -0.56707077 -406.75712 0 842900 -406.75712 -406.75712 -1.3729485 1.1425505 -5.3563244 0.094928517 -406.75712 0 843000 -406.75712 -406.75712 0.011649708 0.22852334 -0.081281048 -0.11229316 -406.75712 0 843100 -406.75712 -406.75712 -0.0017560833 -0.046066586 0.10393944 -0.063141103 -406.75712 0 843200 -406.75712 -406.75712 -0.022103876 -0.061811791 -0.043980711 0.039480876 -406.75712 0 843300 -406.75712 -406.75712 0.013781841 0.06935561 -0.010831067 -0.017179021 -406.75712 0 843360 -406.75712 -406.75712 0.0064192206 -0.0051338066 0.0088944256 0.015497043 -406.75712 0 Loop time of 0.300317 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.756277703 -406.757117156 -406.757117156 Force two-norm initial, final = 0.400011 2.68232e-05 Force max component initial, final = 0.38045 1.32928e-05 Final line search alpha, max atom move = 1 1.32928e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23813 | 0.23813 | 0.23813 | 0.0 | 79.29 Neigh | 0.014291 | 0.014291 | 0.014291 | 0.0 | 4.76 Comm | 0.012344 | 0.012344 | 0.012344 | 0.0 | 4.11 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.04 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.17 Other | | 0.03491 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843360 -406.74333 -406.74333 71.894599 -11.97581 7.5452053 220.1144 -406.74333 0 843400 -406.74357 -406.74357 -10.605032 -24.594924 2.3900991 -9.6102704 -406.74357 0 843500 -406.74358 -406.74358 -0.40073745 -0.45692138 -0.2120062 -0.53328477 -406.74358 0 843600 -406.74358 -406.74358 0.22961867 0.42308956 0.12029062 0.14547583 -406.74358 0 843700 -406.74358 -406.74358 0.074899888 0.0082388355 0.10324261 0.11321822 -406.74358 0 843800 -406.74358 -406.74358 0.048792749 0.054970495 0.0037266084 0.087681145 -406.74358 0 843900 -406.74358 -406.74358 0.00083048511 0.00042482584 0.00087728873 0.0011893408 -406.74358 0 843968 -406.74358 -406.74358 0.00024265318 0.00040289486 0.00051724027 -0.00019217558 -406.74358 0 Loop time of 0.269734 on 1 procs for 608 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.743327118 -406.74358475 -406.74358475 Force two-norm initial, final = 0.200416 6.23252e-07 Force max component initial, final = 0.188835 4.43766e-07 Final line search alpha, max atom move = 1 4.43766e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21533 | 0.21533 | 0.21533 | 0.0 | 79.83 Neigh | 0.010676 | 0.010676 | 0.010676 | 0.0 | 3.96 Comm | 0.010948 | 0.010948 | 0.010948 | 0.0 | 4.06 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.04 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.19 Other | | 0.03215 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843968 -406.74406 -406.74406 -2.7912484 0.28914652 -0.31150784 -8.351384 -406.74406 0 844000 -406.74412 -406.74412 -5.3017749 -2.8143926 -4.859116 -8.231816 -406.74412 0 844100 -406.74413 -406.74413 -0.53736226 -1.4441726 -0.051911182 -0.11600303 -406.74413 0 844200 -406.74413 -406.74413 0.88458287 0.64094157 1.7779133 0.23489375 -406.74413 0 844300 -406.74413 -406.74413 0.24782477 0.11442939 0.5720996 0.056945325 -406.74413 0 844400 -406.74413 -406.74413 -0.087693616 0.13666064 -0.11631723 -0.28342426 -406.74413 0 844500 -406.74413 -406.74413 0.0005975654 0.0036930257 0.0014644442 -0.0033647736 -406.74413 0 844600 -406.74413 -406.74413 0.00079258513 0.00098013573 0.0014632536 -6.5633924e-05 -406.74413 0 844683 -406.74413 -406.74413 3.2052755e-05 4.4355993e-05 5.076347e-05 1.0388001e-06 -406.74413 0 Loop time of 0.309549 on 1 procs for 715 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.744061845 -406.744126134 -406.744126134 Force two-norm initial, final = 0.0335102 6.28901e-08 Force max component initial, final = 0.0123045 4.35527e-08 Final line search alpha, max atom move = 1 4.35527e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25525 | 0.25525 | 0.25525 | 0.0 | 82.46 Neigh | 0.0039308 | 0.0039308 | 0.0039308 | 0.0 | 1.27 Comm | 0.012119 | 0.012119 | 0.012119 | 0.0 | 3.92 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.04 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.18 Other | | 0.03759 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 844683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844683 -406.75847 -406.75847 -76.975862 11.419109 -8.2110694 -234.13563 -406.75847 0 844700 -406.75871 -406.75871 -8.8133229 -20.032786 -21.304766 14.897584 -406.75871 0 844800 -406.75875 -406.75875 -1.0963475 -12.919206 1.5771087 8.0530545 -406.75875 0 844900 -406.75875 -406.75875 0.34180578 -0.011665996 0.64826808 0.38881526 -406.75875 0 845000 -406.75875 -406.75875 -0.10293211 -0.20057206 -0.024145837 -0.084078439 -406.75875 0 845038 -406.75875 -406.75875 0.0036407287 0.0031806094 0.0042921653 0.0034494113 -406.75875 0 Loop time of 0.171892 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.758467178 -406.758753245 -406.758753245 Force two-norm initial, final = 0.212619 2.18431e-05 Force max component initial, final = 0.200877 5.68837e-06 Final line search alpha, max atom move = 1 5.68837e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13291 | 0.13291 | 0.13291 | 0.0 | 77.32 Neigh | 0.011576 | 0.011576 | 0.011576 | 0.0 | 6.73 Comm | 0.0071585 | 0.0071585 | 0.0071585 | 0.0 | 4.16 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.05 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.17 Other | | 0.01988 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845038 -406.787 -406.787 -140.22636 35.544353 -11.692531 -444.53089 -406.787 0 845100 -406.78784 -406.78784 -23.055415 -15.895969 -8.247173 -45.023102 -406.78784 0 845200 -406.78787 -406.78787 0.043237349 -0.51188598 -2.0353867 2.6769848 -406.78787 0 845300 -406.78787 -406.78787 0.40799765 0.4428249 0.49728871 0.28387935 -406.78787 0 845400 -406.78787 -406.78787 -0.043300451 -0.12202432 -0.02416629 0.016289258 -406.78787 0 845500 -406.78787 -406.78787 0.010548223 0.016574301 0.017065925 -0.0019955566 -406.78787 0 845600 -406.78787 -406.78787 0.00095455753 0.0013265565 -0.00019387227 0.0017309884 -406.78787 0 845700 -406.78787 -406.78787 7.4484563e-05 0.00031546731 -0.00011533964 2.3326018e-05 -406.78787 0 845800 -406.78787 -406.78787 1.3513916e-06 6.2125427e-07 2.1315227e-06 1.3013979e-06 -406.78787 0 845900 -406.78787 -406.78787 4.9068446e-09 5.3900016e-09 8.8707078e-09 4.5982445e-10 -406.78787 0 845905 -406.78787 -406.78787 -1.6506531e-09 -4.538423e-09 4.0234032e-10 -8.1587654e-10 -406.78787 0 Loop time of 0.402711 on 1 procs for 867 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.786996984 -406.787867001 -406.787867001 Force two-norm initial, final = 0.400692 5.09716e-12 Force max component initial, final = 0.381357 3.89279e-12 Final line search alpha, max atom move = 1 3.89279e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32265 | 0.32265 | 0.32265 | 0.0 | 80.12 Neigh | 0.014101 | 0.014101 | 0.014101 | 0.0 | 3.50 Comm | 0.016532 | 0.016532 | 0.016532 | 0.0 | 4.11 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.04 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.18 Other | | 0.04853 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845905 -406.83114 -406.83114 -169.33884 107.75698 -2.5359992 -613.2375 -406.83114 0 846000 -406.83276 -406.83276 0.95707477 4.9420581 1.1642865 -3.2351202 -406.83276 0 846100 -406.83278 -406.83278 -0.030535007 -0.58166364 0.2019915 0.28806712 -406.83278 0 846200 -406.83278 -406.83278 -0.037563289 -0.31786736 0.43477137 -0.22959388 -406.83278 0 846300 -406.83278 -406.83278 -0.28322639 -0.35462029 -0.054707457 -0.44035142 -406.83278 0 846400 -406.83278 -406.83278 0.0096422057 -0.062780599 0.086623691 0.0050835258 -406.83278 0 846500 -406.83278 -406.83278 -0.0014618702 -1.6173098e-05 0.0047726164 -0.009142054 -406.83278 0 846600 -406.83278 -406.83278 -0.00074499252 0.004515538 -0.0090197816 0.002269266 -406.83278 0 846700 -406.83278 -406.83278 4.0553464e-07 2.9781237e-07 5.8006108e-07 3.3873047e-07 -406.83278 0 846800 -406.83278 -406.83278 1.162542e-08 2.3055128e-08 1.1714687e-08 1.0644596e-10 -406.83278 0 846810 -406.83278 -406.83278 -2.2464907e-12 1.2917412e-10 1.2901677e-09 -1.4260813e-09 -406.83278 0 Loop time of 0.464829 on 1 procs for 905 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.831137313 -406.83277953 -406.83277953 Force two-norm initial, final = 0.557735 2.33923e-12 Force max component initial, final = 0.526013 1.22329e-12 Final line search alpha, max atom move = 1 1.22329e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36916 | 0.36916 | 0.36916 | 0.0 | 79.42 Neigh | 0.017257 | 0.017257 | 0.017257 | 0.0 | 3.71 Comm | 0.018919 | 0.018919 | 0.018919 | 0.0 | 4.07 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.05 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.19 Other | | 0.05838 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846810 -406.89376 -406.89376 -154.91059 247.32938 20.77005 -732.83121 -406.89376 0 846900 -406.89618 -406.89618 -2.2601642 6.5093617 -2.9597689 -10.330085 -406.89618 0 847000 -406.89619 -406.89619 0.58136773 2.8689923 -2.4252205 1.3003314 -406.89619 0 847100 -406.89619 -406.89619 -0.016246993 -0.0404631 -0.030623827 0.022345949 -406.89619 0 847200 -406.89619 -406.89619 0.02955729 -0.045564856 0.047126066 0.087110659 -406.89619 0 847300 -406.89619 -406.89619 -0.00022860149 -0.00029188056 0.00032820247 -0.00072212638 -406.89619 0 847400 -406.89619 -406.89619 0.0015394807 -0.00077489523 0.0020175513 0.003375786 -406.89619 0 847500 -406.89619 -406.89619 -0.00010996314 -0.0001339639 -8.3096047e-05 -0.00011282948 -406.89619 0 847600 -406.89619 -406.89619 9.4746716e-08 7.698627e-08 -3.3245365e-08 2.4049924e-07 -406.89619 0 847700 -406.89619 -406.89619 -4.8408622e-09 3.8971052e-09 -2.7153409e-09 -1.5704351e-08 -406.89619 0 847728 -406.89619 -406.89619 4.0647469e-10 1.7004727e-09 -8.5640614e-10 3.7535747e-10 -406.89619 0 Loop time of 0.420766 on 1 procs for 918 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.893758251 -406.896194183 -406.896194183 Force two-norm initial, final = 0.690794 2.26262e-12 Force max component initial, final = 0.628476 1.45783e-12 Final line search alpha, max atom move = 1 1.45783e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33458 | 0.33458 | 0.33458 | 0.0 | 79.52 Neigh | 0.018744 | 0.018744 | 0.018744 | 0.0 | 4.45 Comm | 0.017066 | 0.017066 | 0.017066 | 0.0 | 4.06 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.04 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.17 Other | | 0.0495 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847728 -406.9781 -406.9781 -95.013917 449.92059 59.195875 -794.15822 -406.9781 0 847800 -406.98096 -406.98096 12.126572 -8.398159 24.941076 19.836799 -406.98096 0 847900 -406.98107 -406.98107 0.03915098 -2.1771961 4.4191305 -2.1244814 -406.98107 0 848000 -406.98107 -406.98107 -0.23961113 -0.028832512 -0.582182 -0.10781887 -406.98107 0 848100 -406.98107 -406.98107 -0.022592417 -0.023519654 -0.042930979 -0.0013266182 -406.98107 0 848165 -406.98107 -406.98107 -0.0031888157 -0.0037879956 -0.0024074789 -0.0033709728 -406.98107 0 Loop time of 0.213137 on 1 procs for 437 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.978099949 -406.981069785 -406.981069785 Force two-norm initial, final = 0.811635 5.27213e-06 Force max component initial, final = 0.680929 3.24654e-06 Final line search alpha, max atom move = 1 3.24654e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15936 | 0.15936 | 0.15936 | 0.0 | 74.77 Neigh | 0.020957 | 0.020957 | 0.020957 | 0.0 | 9.83 Comm | 0.0090396 | 0.0090396 | 0.0090396 | 0.0 | 4.24 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.04 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.15 Other | | 0.02339 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848165 -407.08522 -407.08522 21.667036 712.22017 121.35527 -768.57433 -407.08522 0 848200 -407.08797 -407.08797 23.864887 35.332897 11.645213 24.61655 -407.08797 0 848300 -407.08811 -407.08811 7.051724 6.4676175 4.2135118 10.474043 -407.08811 0 848400 -407.08812 -407.08812 0.95326094 0.82721043 -2.1147175 4.1472899 -407.08812 0 848500 -407.08812 -407.08812 0.26572082 -0.10584 0.83945858 0.063543878 -407.08812 0 848600 -407.08812 -407.08812 0.020392904 0.042855584 0.0042040971 0.014119031 -407.08812 0 848700 -407.08812 -407.08812 0.001366888 0.0046375543 0.00050066333 -0.0010375537 -407.08812 0 848800 -407.08812 -407.08812 0.0048841768 0.0087973113 0.0039046914 0.0019505277 -407.08812 0 848856 -407.08812 -407.08812 0.00039777184 0.00031107186 0.00034860487 0.0005336388 -407.08812 0 Loop time of 0.333935 on 1 procs for 691 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.085223159 -407.088117928 -407.088117928 Force two-norm initial, final = 0.926992 8.08961e-07 Force max component initial, final = 0.658872 4.57606e-07 Final line search alpha, max atom move = 1 4.57606e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25968 | 0.25968 | 0.25968 | 0.0 | 77.76 Neigh | 0.021442 | 0.021442 | 0.021442 | 0.0 | 6.42 Comm | 0.013811 | 0.013811 | 0.013811 | 0.0 | 4.14 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.05 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.17 Other | | 0.03829 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848856 -407.21158 -407.21158 237.68701 1127.3721 203.72517 -618.03624 -407.21158 0 848900 -407.21363 -407.21363 -11.44798 -10.907145 -11.150801 -12.285996 -407.21363 0 849000 -407.21374 -407.21374 -2.8624791 -1.5900612 -3.0979716 -3.8994047 -407.21374 0 849100 -407.21375 -407.21375 1.5956412 0.31918078 1.1349707 3.3327722 -407.21375 0 849200 -407.21375 -407.21375 -0.041670523 -0.20583004 -0.075068071 0.15588654 -407.21375 0 849300 -407.21375 -407.21375 0.05783323 0.052252213 0.064472384 0.056775093 -407.21375 0 849400 -407.21375 -407.21375 0.018589492 0.012315499 0.049122061 -0.0056690836 -407.21375 0 849500 -407.21375 -407.21375 0.019017255 0.025920713 0.0082590145 0.022872038 -407.21375 0 849552 -407.21375 -407.21375 0.01742685 0.019516886 0.011452707 0.021310956 -407.21375 0 Loop time of 0.314005 on 1 procs for 696 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.211581135 -407.213745625 -407.213745625 Force two-norm initial, final = 1.12835 3.47884e-05 Force max component initial, final = 0.966365 1.82763e-05 Final line search alpha, max atom move = 1 1.82763e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24356 | 0.24356 | 0.24356 | 0.0 | 77.57 Neigh | 0.019306 | 0.019306 | 0.019306 | 0.0 | 6.15 Comm | 0.013347 | 0.013347 | 0.013347 | 0.0 | 4.25 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.04 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.18 Other | | 0.03709 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849552 -407.34948 -407.34948 533.68093 1675.6815 290.4231 -365.06181 -407.34948 0 849600 -407.35084 -407.35084 -2.6697622 16.573683 -0.29362131 -24.289348 -407.35084 0 849700 -407.35089 -407.35089 13.263734 -10.022607 26.293048 23.520762 -407.35089 0 849800 -407.35089 -407.35089 0.88092279 1.4439442 1.1272521 0.07157206 -407.35089 0 849900 -407.35089 -407.35089 -0.080178184 0.13666417 -0.13051201 -0.2466867 -407.35089 0 850000 -407.35089 -407.35089 -0.4142413 -0.44938429 -0.22211088 -0.57122873 -407.35089 0 850100 -407.35089 -407.35089 -0.01211549 0.013526492 0.007270999 -0.057143959 -407.35089 0 850200 -407.35089 -407.35089 0.006150649 0.017564654 0.0025385528 -0.0016512601 -407.35089 0 850300 -407.35089 -407.35089 -0.00011234902 -0.00011508326 -0.00011094123 -0.00011102258 -407.35089 0 850400 -407.35089 -407.35089 -8.1815877e-10 -7.5569516e-09 4.703975e-08 -4.1937274e-08 -407.35089 0 850500 -407.35089 -407.35089 2.5554916e-09 4.3695843e-09 7.7930915e-09 -4.4962011e-09 -407.35089 0 850510 -407.35089 -407.35089 -3.705461e-09 -2.9509789e-09 -3.2727126e-09 -4.8926915e-09 -407.35089 0 Loop time of 0.440216 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.349483212 -407.350893761 -407.350893761 Force two-norm initial, final = 1.49493 5.81245e-12 Force max component initial, final = 1.43649 4.19732e-12 Final line search alpha, max atom move = 1 4.19732e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34996 | 0.34996 | 0.34996 | 0.0 | 79.50 Neigh | 0.016323 | 0.016323 | 0.016323 | 0.0 | 3.71 Comm | 0.018332 | 0.018332 | 0.018332 | 0.0 | 4.16 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.04 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.18 Other | | 0.05459 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850510 -407.49128 -407.49128 828.8113 2198.9471 362.78489 -75.298057 -407.49128 0 850600 -407.49253 -407.49253 -1.6794398 -3.3290157 3.129308 -4.8386118 -407.49253 0 850700 -407.49254 -407.49254 3.8792675 1.0073421 6.9637375 3.6667229 -407.49254 0 850800 -407.49254 -407.49254 0.015952641 -0.049475305 0.11333785 -0.016004627 -407.49254 0 850900 -407.49254 -407.49254 0.0024557707 0.012286707 0.015944199 -0.020863594 -407.49254 0 851000 -407.49254 -407.49254 -8.7694348e-05 -9.279269e-05 -8.6653264e-05 -8.363709e-05 -407.49254 0 851006 -407.49254 -407.49254 -2.8201265e-05 -2.4897646e-05 -8.9158744e-06 -5.0790275e-05 -407.49254 0 Loop time of 0.219621 on 1 procs for 496 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.491283562 -407.492538669 -407.492538669 Force two-norm initial, final = 1.91288 4.94746e-08 Force max component initial, final = 1.88568 4.3595e-08 Final line search alpha, max atom move = 1 4.3595e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17328 | 0.17328 | 0.17328 | 0.0 | 78.90 Neigh | 0.01108 | 0.01108 | 0.01108 | 0.0 | 5.04 Comm | 0.0090885 | 0.0090885 | 0.0090885 | 0.0 | 4.14 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.16 Other | | 0.02573 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851006 -407.63044 -407.63044 643.76733 1757.7634 334.45044 -160.91188 -407.63044 0 851100 -407.63156 -407.63156 -3.6868139 -3.4607772 -1.1579655 -6.441699 -407.63156 0 851200 -407.63157 -407.63157 -0.14715313 -1.5872568 2.3848114 -1.239014 -407.63157 0 851300 -407.63157 -407.63157 0.25813181 0.36839071 0.19844124 0.20756349 -407.63157 0 851400 -407.63157 -407.63157 0.0052044976 -0.16440218 -0.096783916 0.27679959 -407.63157 0 851500 -407.63157 -407.63157 -0.0025498829 -0.0014909389 -0.0043396994 -0.0018190103 -407.63157 0 851600 -407.63157 -407.63157 -2.7821755e-07 -2.9213272e-06 2.0702977e-06 1.6376881e-08 -407.63157 0 851700 -407.63157 -407.63157 -2.717252e-10 1.4498082e-09 -1.7743086e-09 -4.9067515e-10 -407.63157 0 851800 -407.63157 -407.63157 -1.4562364e-08 -1.1879477e-08 -1.1064055e-08 -2.0743559e-08 -407.63157 0 851827 -407.63157 -407.63157 -1.1452623e-09 -8.3162129e-10 -1.8635172e-09 -7.4064856e-10 -407.63157 0 Loop time of 0.375846 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.63043727 -407.63156973 -407.63156973 Force two-norm initial, final = 1.54328 4.60916e-12 Force max component initial, final = 1.50821 1.59997e-12 Final line search alpha, max atom move = 1 1.59997e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2949 | 0.2949 | 0.2949 | 0.0 | 78.46 Neigh | 0.021857 | 0.021857 | 0.021857 | 0.0 | 5.82 Comm | 0.015183 | 0.015183 | 0.015183 | 0.0 | 4.04 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.04 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.17 Other | | 0.04313 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851827 -407.75702 -407.75702 -225.98667 -54.400875 190.02758 -813.58672 -407.75702 0 851900 -407.76179 -407.76179 18.070673 19.328993 -24.518268 59.401293 -407.76179 0 852000 -407.76193 -407.76193 15.133444 15.615303 10.668537 19.116492 -407.76193 0 852100 -407.76193 -407.76193 1.0677583 1.1928644 0.88706297 1.1233475 -407.76193 0 852200 -407.76194 -407.76194 0.17911741 0.37211928 -0.020924567 0.18615753 -407.76194 0 852300 -407.76194 -407.76194 0.072439056 0.091483156 0.016688494 0.10914552 -407.76194 0 852400 -407.76194 -407.76194 0.00060091927 -0.002213394 -0.00033548195 0.0043516338 -407.76194 0 852500 -407.76194 -407.76194 2.8068792e-05 0.00054838984 0.0008686505 -0.001332834 -407.76194 0 852567 -407.76194 -407.76194 9.1310377e-07 3.0382038e-05 5.6268637e-06 -3.3269591e-05 -407.76194 0 Loop time of 0.34943 on 1 procs for 740 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.757021761 -407.76194456 -407.76194456 Force two-norm initial, final = 0.766533 3.90861e-08 Force max component initial, final = 0.698392 2.85654e-08 Final line search alpha, max atom move = 1 2.85654e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27135 | 0.27135 | 0.27135 | 0.0 | 77.66 Neigh | 0.023976 | 0.023976 | 0.023976 | 0.0 | 6.86 Comm | 0.014155 | 0.014155 | 0.014155 | 0.0 | 4.05 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.04 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.16 Other | | 0.03925 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852567 -407.87096 -407.87096 -972.93719 -1662.6903 93.306755 -1349.428 -407.87096 0 852600 -407.87997 -407.87997 34.057642 36.110542 36.27619 29.786194 -407.87997 0 852700 -407.88072 -407.88072 -20.307088 -1.7266147 -35.977089 -23.21756 -407.88072 0 852800 -407.88073 -407.88073 4.6752816 2.3506755 1.0282526 10.646917 -407.88073 0 852900 -407.88073 -407.88073 -0.096976504 -0.11666418 -0.20990211 0.035636767 -407.88073 0 853000 -407.88073 -407.88073 0.03727264 0.019503967 0.014552048 0.077761905 -407.88073 0 853100 -407.88073 -407.88073 0.0087925498 0.018130979 0.015246362 -0.0069996915 -407.88073 0 853200 -407.88073 -407.88073 0.0033333324 0.0029460905 0.0021354737 0.0049184331 -407.88073 0 853300 -407.88073 -407.88073 -3.1027729e-05 -0.00011193703 -0.00013705954 0.00015591338 -407.88073 0 853400 -407.88073 -407.88073 3.5332516e-07 5.2811436e-07 1.0898223e-06 -5.5796118e-07 -407.88073 0 853500 -407.88073 -407.88073 2.6628577e-08 1.0839302e-08 3.2273246e-08 3.6773184e-08 -407.88073 0 853506 -407.88073 -407.88073 1.8166265e-09 7.1857446e-10 1.0376296e-09 3.6936754e-09 -407.88073 0 Loop time of 0.434838 on 1 procs for 939 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.870955028 -407.880729806 -407.880729806 Force two-norm initial, final = 1.87711 4.94948e-12 Force max component initial, final = 1.42702 3.16936e-12 Final line search alpha, max atom move = 1 3.16936e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33525 | 0.33525 | 0.33525 | 0.0 | 77.10 Neigh | 0.028743 | 0.028743 | 0.028743 | 0.0 | 6.61 Comm | 0.018314 | 0.018314 | 0.018314 | 0.0 | 4.21 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.04 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.17 Other | | 0.0516 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853506 -407.9718 -407.9718 -1021.7238 -1913.1509 126.67645 -1278.6971 -407.9718 0 853600 -407.9808 -407.9808 15.249702 29.707746 10.568184 5.4731761 -407.9808 0 853700 -407.98086 -407.98086 0.90491868 0.88704261 0.81978912 1.0079243 -407.98086 0 853800 -407.98087 -407.98087 0.79982109 1.9436582 -0.42287621 0.87868132 -407.98087 0 853883 -407.98087 -407.98087 0.00839604 -0.11516387 0.054334378 0.086017613 -407.98087 0 Loop time of 0.183346 on 1 procs for 377 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.971796128 -407.980866581 -407.980866581 Force two-norm initial, final = 2.00926 0.000133399 Force max component initial, final = 1.64087 9.87922e-05 Final line search alpha, max atom move = 1 9.87922e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13499 | 0.13499 | 0.13499 | 0.0 | 73.63 Neigh | 0.019597 | 0.019597 | 0.019597 | 0.0 | 10.69 Comm | 0.008064 | 0.008064 | 0.008064 | 0.0 | 4.40 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.17 Other | | 0.02032 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 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 : 853883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853883 -408.04605 -408.04605 -763.39276 -1569.3414 222.82853 -943.66541 -408.04605 0 853900 -408.05064 -408.05064 -2.685802 -31.567296 -5.0269502 28.53684 -408.05064 0 854000 -408.05129 -408.05129 -1.6633265 -2.592543 0.8499438 -3.2473802 -408.05129 0 854100 -408.05131 -408.05131 0.14656939 3.5145945 -3.6565223 0.58163597 -408.05131 0 854200 -408.05131 -408.05131 0.10068434 0.17810063 0.44161362 -0.31766123 -408.05131 0 854300 -408.05131 -408.05131 -0.08315856 -0.12233047 -0.046275685 -0.080869525 -408.05131 0 854400 -408.05131 -408.05131 4.2935396e-05 -0.00013549764 5.427405e-05 0.00021002978 -408.05131 0 854500 -408.05131 -408.05131 1.6102254e-07 -1.4510854e-06 3.9256499e-06 -1.9914969e-06 -408.05131 0 854600 -408.05131 -408.05131 -2.6499413e-10 2.4666566e-08 -1.5094128e-08 -1.0367421e-08 -408.05131 0 854700 -408.05131 -408.05131 -5.5809281e-09 1.7447756e-08 -2.0855171e-09 -3.2105024e-08 -408.05131 0 854763 -408.05131 -408.05131 -1.8852898e-09 -1.2701368e-10 -6.4758917e-10 -4.8812666e-09 -408.05131 0 Loop time of 0.402425 on 1 procs for 880 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.046050503 -408.051310669 -408.051310669 Force two-norm initial, final = 1.60434 5.0624e-12 Force max component initial, final = 1.34509 4.18277e-12 Final line search alpha, max atom move = 1 4.18277e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31654 | 0.31654 | 0.31654 | 0.0 | 78.66 Neigh | 0.018829 | 0.018829 | 0.018829 | 0.0 | 4.68 Comm | 0.017043 | 0.017043 | 0.017043 | 0.0 | 4.24 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.04 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.19 Other | | 0.0491 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854763 -408.08662 -408.08662 -424.40971 -1081.2692 339.29604 -531.25594 -408.08662 0 854800 -408.0886 -408.0886 42.533515 38.973831 37.483218 51.143497 -408.0886 0 854900 -408.08868 -408.08868 3.7802617 0.89841807 7.6228895 2.8194775 -408.08868 0 855000 -408.08869 -408.08869 -0.082840217 1.2359992 -0.4840971 -1.0004228 -408.08869 0 855100 -408.08869 -408.08869 -0.1573145 0.23466754 0.036190516 -0.74280155 -408.08869 0 855200 -408.08869 -408.08869 -0.017836557 -0.022916556 -0.0199202 -0.010672914 -408.08869 0 855282 -408.08869 -408.08869 -0.01956164 -0.032689656 -0.012141508 -0.013853756 -408.08869 0 Loop time of 0.241109 on 1 procs for 519 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.086619053 -408.088693458 -408.088693458 Force two-norm initial, final = 1.08461 3.24008e-05 Force max component initial, final = 0.926305 2.80144e-05 Final line search alpha, max atom move = 1 2.80144e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18404 | 0.18404 | 0.18404 | 0.0 | 76.33 Neigh | 0.017801 | 0.017801 | 0.017801 | 0.0 | 7.38 Comm | 0.010468 | 0.010468 | 0.010468 | 0.0 | 4.34 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.18 Other | | 0.02829 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855282 -408.09507 -408.09507 -50.269698 -571.04801 476.68203 -56.443115 -408.09507 0 855300 -408.09561 -408.09561 -59.7338 -6.5901423 -65.930765 -106.68049 -408.09561 0 855400 -408.09566 -408.09566 5.3820296 4.7941307 4.3369315 7.0150266 -408.09566 0 855500 -408.09567 -408.09567 0.081852356 -0.4308139 0.111091 0.56527997 -408.09567 0 855600 -408.09567 -408.09567 0.18502793 0.39477974 -0.14883802 0.30914208 -408.09567 0 855700 -408.09567 -408.09567 0.0080442129 0.020087943 0.016839026 -0.01279433 -408.09567 0 855800 -408.09567 -408.09567 0.0028750543 0.0092204878 -0.0049507061 0.0043553811 -408.09567 0 855900 -408.09567 -408.09567 0.00024675597 0.00041171631 0.00044280294 -0.00011425135 -408.09567 0 856000 -408.09567 -408.09567 5.5378302e-06 1.6203902e-05 1.7938934e-05 -1.7529344e-05 -408.09567 0 856100 -408.09567 -408.09567 -2.6698614e-08 -6.9475247e-07 3.8799772e-07 2.2665891e-07 -408.09567 0 856111 -408.09567 -408.09567 1.348363e-08 1.7992268e-07 -3.8994494e-07 2.5047315e-07 -408.09567 0 Loop time of 0.354802 on 1 procs for 829 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.095073295 -408.095674861 -408.095674861 Force two-norm initial, final = 0.643651 4.30897e-10 Force max component initial, final = 0.489076 3.33823e-10 Final line search alpha, max atom move = 1 3.33823e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28418 | 0.28418 | 0.28418 | 0.0 | 80.10 Neigh | 0.011919 | 0.011919 | 0.011919 | 0.0 | 3.36 Comm | 0.014501 | 0.014501 | 0.014501 | 0.0 | 4.09 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.05 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.19 Other | | 0.04338 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856111 -408.07634 -408.07634 226.38811 -250.16062 625.939 303.38594 -408.07634 0 856200 -408.07693 -408.07693 1.9469412 3.4332519 -10.72169 13.129262 -408.07693 0 856300 -408.07694 -408.07694 -0.89263666 -4.3438711 -1.7057779 3.371739 -408.07694 0 856400 -408.07694 -408.07694 -0.0065289424 -0.040686685 -0.16174743 0.18284729 -408.07694 0 856500 -408.07694 -408.07694 0.00078886765 -0.010885169 0.01880571 -0.0055539382 -408.07694 0 856545 -408.07694 -408.07694 -0.0016372057 -0.002213352 -0.00070021609 -0.0019980489 -408.07694 0 Loop time of 0.184049 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.076344688 -408.076942906 -408.076942906 Force two-norm initial, final = 0.638735 3.00506e-06 Force max component initial, final = 0.536075 1.89647e-06 Final line search alpha, max atom move = 1 1.89647e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13971 | 0.13971 | 0.13971 | 0.0 | 75.91 Neigh | 0.013974 | 0.013974 | 0.013974 | 0.0 | 7.59 Comm | 0.0080504 | 0.0080504 | 0.0080504 | 0.0 | 4.37 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.04 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.18 Other | | 0.02192 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856545 -408.03475 -408.03475 399.08342 -121.9415 787.73133 531.46042 -408.03475 0 856600 -408.036 -408.036 -10.714206 -12.982243 -17.911265 -1.2491113 -408.036 0 856700 -408.03603 -408.03603 -9.4152665 -24.159872 6.5235284 -10.609456 -408.03603 0 856800 -408.03604 -408.03604 0.099953853 0.095560494 0.094453758 0.10984731 -408.03604 0 856900 -408.03604 -408.03604 0.002202913 -0.0095290233 0.01419364 0.0019441221 -408.03604 0 857000 -408.03604 -408.03604 0.00068523698 -0.0029362718 0.0019179802 0.0030740025 -408.03604 0 857001 -408.03604 -408.03604 -0.0015313693 -0.0015034061 -0.00085684695 -0.0022338549 -408.03604 0 Loop time of 0.215693 on 1 procs for 456 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.034751998 -408.036038405 -408.036038405 Force two-norm initial, final = 0.831611 2.98304e-06 Force max component initial, final = 0.674743 1.91367e-06 Final line search alpha, max atom move = 1 1.91367e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16025 | 0.16025 | 0.16025 | 0.0 | 74.30 Neigh | 0.019509 | 0.019509 | 0.019509 | 0.0 | 9.04 Comm | 0.00965 | 0.00965 | 0.00965 | 0.0 | 4.47 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.04 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.19 Other | | 0.0258 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857001 -407.97404 -407.97404 575.25892 15.731931 968.40496 741.63987 -407.97404 0 857100 -407.97623 -407.97623 19.733419 6.643647 2.354842 50.201767 -407.97623 0 857200 -407.97626 -407.97626 -0.37352837 -0.22680173 0.3621109 -1.2558943 -407.97626 0 857300 -407.97626 -407.97626 -0.0030540911 -0.017611863 -0.012279681 0.020729271 -407.97626 0 857400 -407.97626 -407.97626 -0.0022574667 -0.0021806917 -0.0017029201 -0.0028887884 -407.97626 0 857500 -407.97626 -407.97626 -1.369767e-07 1.0970317e-07 -3.0919925e-07 -2.1143403e-07 -407.97626 0 857552 -407.97626 -407.97626 9.6028895e-09 7.3453006e-08 -2.0854362e-08 -2.3789976e-08 -407.97626 0 Loop time of 0.249547 on 1 procs for 551 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 = -407.974038393 -407.976262162 -407.976262162 Force two-norm initial, final = 1.06083 6.89623e-11 Force max component initial, final = 0.829716 6.29727e-11 Final line search alpha, max atom move = 1 6.29727e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18736 | 0.18736 | 0.18736 | 0.0 | 75.08 Neigh | 0.019769 | 0.019769 | 0.019769 | 0.0 | 7.92 Comm | 0.01112 | 0.01112 | 0.01112 | 0.0 | 4.46 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.04 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.18 Other | | 0.03076 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857552 -407.89978 -407.89978 684.70743 110.21701 1078.602 865.30326 -407.89978 0 857600 -407.90268 -407.90268 67.562908 57.547634 115.65075 29.490338 -407.90268 0 857700 -407.90279 -407.90279 -11.471832 -26.166419 -21.509887 13.26081 -407.90279 0 857800 -407.90279 -407.90279 0.23448463 0.080983017 0.63217651 -0.0097056318 -407.90279 0 857900 -407.90279 -407.90279 0.051019505 0.040911668 0.070412815 0.041734032 -407.90279 0 857907 -407.90279 -407.90279 -0.042488456 -0.046332799 -0.037161143 -0.043971426 -407.90279 0 Loop time of 0.181686 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.899777264 -407.902789867 -407.902789867 Force two-norm initial, final = 1.20718 7.81573e-05 Force max component initial, final = 0.92447 3.97382e-05 Final line search alpha, max atom move = 1 3.97382e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12917 | 0.12917 | 0.12917 | 0.0 | 71.09 Neigh | 0.022937 | 0.022937 | 0.022937 | 0.0 | 12.62 Comm | 0.0083079 | 0.0083079 | 0.0083079 | 0.0 | 4.57 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.04 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.17 Other | | 0.02089 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857907 -407.82119 -407.82119 667.11538 105.30997 1040.1991 855.8371 -407.82119 0 858000 -407.82427 -407.82427 9.3806232 -22.204907 27.017497 23.329279 -407.82427 0 858100 -407.82429 -407.82429 -3.723382 -3.4149341 -6.2135546 -1.5416575 -407.82429 0 858200 -407.8243 -407.8243 0.012708278 0.078423875 -0.045041063 0.0047420224 -407.8243 0 858287 -407.8243 -407.8243 5.7853561e-05 0.0012876674 -0.0012747581 0.00016065137 -407.8243 0 Loop time of 0.23467 on 1 procs for 380 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.821189584 -407.824296208 -407.824296208 Force two-norm initial, final = 1.1764 2.20811e-06 Force max component initial, final = 0.89196 1.10488e-06 Final line search alpha, max atom move = 1 1.10488e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15605 | 0.15605 | 0.15605 | 0.0 | 66.50 Neigh | 0.048118 | 0.048118 | 0.048118 | 0.0 | 20.50 Comm | 0.0086305 | 0.0086305 | 0.0086305 | 0.0 | 3.68 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.13 Other | | 0.02153 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858287 -407.75028 -407.75028 553.58501 51.929038 871.48434 737.34166 -407.75028 0 858300 -407.75232 -407.75232 -405.92155 -436.74296 -243.13945 -537.88224 -407.75232 0 858400 -407.75281 -407.75281 1.6170831 -1.6625591 4.7453159 1.7684926 -407.75281 0 858500 -407.75282 -407.75282 0.63249311 0.46222304 0.66630697 0.76894932 -407.75282 0 858600 -407.75282 -407.75282 -0.0068572408 -0.029798915 -0.038920289 0.048147481 -407.75282 0 858609 -407.75282 -407.75282 0.027187497 0.0034382888 -0.042748057 0.12087226 -407.75282 0 Loop time of 0.149028 on 1 procs for 322 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.750279374 -407.752817816 -407.752817816 Force two-norm initial, final = 0.995189 0.000110531 Force max component initial, final = 0.74765 0.000103724 Final line search alpha, max atom move = 1 0.000103724 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10669 | 0.10669 | 0.10669 | 0.0 | 71.59 Neigh | 0.01862 | 0.01862 | 0.01862 | 0.0 | 12.49 Comm | 0.0067873 | 0.0067873 | 0.0067873 | 0.0 | 4.55 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.17 Other | | 0.01662 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858609 -407.70063 -407.70063 398.53685 27.734742 613.10368 554.77211 -407.70063 0 858700 -407.7022 -407.7022 -6.4110341 -10.601415 -3.8032885 -4.8283986 -407.7022 0 858800 -407.70221 -407.70221 -1.919934 0.034590922 -2.6366196 -3.1577733 -407.70221 0 858900 -407.70221 -407.70221 -0.54324556 -0.32314167 -0.73065257 -0.57594244 -407.70221 0 859000 -407.70221 -407.70221 -2.9676456 -2.8771841 -4.0731552 -1.9525974 -407.70221 0 859100 -407.70222 -407.70222 -0.11289407 -0.039131251 -0.13211887 -0.16743209 -407.70222 0 859165 -407.70222 -407.70222 0.072773125 0.17942414 -0.060605067 0.0995003 -407.70222 0 Loop time of 0.245563 on 1 procs for 556 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 = -407.700629237 -407.702215237 -407.702215237 Force two-norm initial, final = 0.720934 0.000197143 Force max component initial, final = 0.526229 0.00015407 Final line search alpha, max atom move = 1 0.00015407 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18739 | 0.18739 | 0.18739 | 0.0 | 76.31 Neigh | 0.01615 | 0.01615 | 0.01615 | 0.0 | 6.58 Comm | 0.011101 | 0.011101 | 0.011101 | 0.0 | 4.52 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.19 Other | | 0.03038 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859165 -407.6832 -407.6832 169.29092 4.405318 215.26115 288.2063 -407.6832 0 859200 -407.68364 -407.68364 -34.072457 -7.638725 -52.305073 -42.273574 -407.68364 0 859300 -407.68371 -407.68371 -0.56073042 2.2440401 2.3160433 -6.2422746 -407.68371 0 859400 -407.68372 -407.68372 0.95362578 0.16537367 1.6711426 1.024361 -407.68372 0 859500 -407.68372 -407.68372 0.29083271 0.092086135 0.30059172 0.47982026 -407.68372 0 859600 -407.68372 -407.68372 -0.23419417 0.053243319 -0.29396951 -0.46185632 -407.68372 0 859700 -407.68372 -407.68372 -0.018585535 -0.027339233 0.056042983 -0.084460355 -407.68372 0 859800 -407.68372 -407.68372 -0.0051221381 -0.0047286052 -0.01036001 -0.00027779923 -407.68372 0 859897 -407.68372 -407.68372 -6.3791905e-05 6.3644558e-05 -0.00024616117 -8.8591077e-06 -407.68372 0 Loop time of 0.319905 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.683195875 -407.68371555 -407.68371555 Force two-norm initial, final = 0.315887 9.47254e-07 Force max component initial, final = 0.247465 2.38784e-07 Final line search alpha, max atom move = 1 2.38784e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2438 | 0.2438 | 0.2438 | 0.0 | 76.21 Neigh | 0.019089 | 0.019089 | 0.019089 | 0.0 | 5.97 Comm | 0.014557 | 0.014557 | 0.014557 | 0.0 | 4.55 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.04 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.19 Other | | 0.04173 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859897 -407.70093 -407.70093 -119.83797 -50.375958 -274.12913 -35.008835 -407.70093 0 859900 -407.70096 -407.70096 43.838846 4.9076831 118.98556 7.6232965 -407.70096 0 860000 -407.70129 -407.70129 -34.563436 -48.145901 -25.5859 -29.958508 -407.70129 0 860100 -407.70129 -407.70129 1.099871 1.1428411 0.79728266 1.3594892 -407.70129 0 860200 -407.70129 -407.70129 0.096590069 0.094693345 0.092861575 0.10221529 -407.70129 0 860300 -407.70129 -407.70129 0.002913334 0.0035203077 0.0029643777 0.0022553168 -407.70129 0 860400 -407.70129 -407.70129 4.9976815e-09 4.818221e-07 -8.9880325e-07 4.319742e-07 -407.70129 0 860428 -407.70129 -407.70129 -1.4959535e-08 3.038926e-07 6.2924579e-08 -4.1169578e-07 -407.70129 0 Loop time of 0.230965 on 1 procs for 531 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.700932887 -407.701294733 -407.701294733 Force two-norm initial, final = 0.250757 4.57301e-10 Force max component initial, final = 0.23542 3.53514e-10 Final line search alpha, max atom move = 1 3.53514e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18033 | 0.18033 | 0.18033 | 0.0 | 78.08 Neigh | 0.010346 | 0.010346 | 0.010346 | 0.0 | 4.48 Comm | 0.010254 | 0.010254 | 0.010254 | 0.0 | 4.44 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.05 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.19 Other | | 0.02949 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860428 -407.74809 -407.74809 -382.96358 -130.09565 -699.85823 -318.93685 -407.74809 0 860500 -407.74923 -407.74923 -0.82968807 -0.61121442 -1.3876201 -0.4902297 -407.74923 0 860600 -407.74924 -407.74924 -0.27053854 -0.17720853 0.2109986 -0.84540568 -407.74924 0 860700 -407.74924 -407.74924 0.39611347 -0.020835853 1.0266597 0.18251657 -407.74924 0 860800 -407.74924 -407.74924 -0.0035779679 0.023882248 0.010976804 -0.045592955 -407.74924 0 860900 -407.74924 -407.74924 1.2913546e-05 6.8290898e-05 -1.2967905e-05 -1.6582356e-05 -407.74924 0 860980 -407.74924 -407.74924 -3.2422273e-07 -1.1415632e-05 5.7782059e-06 4.6647577e-06 -407.74924 0 Loop time of 0.23363 on 1 procs for 552 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 = -407.748092675 -407.749236041 -407.749236041 Force two-norm initial, final = 0.681877 1.22534e-08 Force max component initial, final = 0.600969 9.79907e-09 Final line search alpha, max atom move = 1 9.79907e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18247 | 0.18247 | 0.18247 | 0.0 | 78.10 Neigh | 0.010668 | 0.010668 | 0.010668 | 0.0 | 4.57 Comm | 0.01057 | 0.01057 | 0.01057 | 0.0 | 4.52 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.19 Other | | 0.02939 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860980 -407.81358 -407.81358 -548.9498 -191.31513 -961.911 -493.62326 -407.81358 0 861000 -407.8154 -407.8154 47.916135 167.71494 -23.271704 -0.69483109 -407.8154 0 861100 -407.8155 -407.8155 -1.3890093 -2.4969679 -0.48373677 -1.1863234 -407.8155 0 861200 -407.81551 -407.81551 -0.43228576 -1.2895845 0.76249845 -0.76977128 -407.81551 0 861300 -407.81551 -407.81551 -0.028336043 0.016678187 0.0099209039 -0.11160722 -407.81551 0 861383 -407.81551 -407.81551 0.0020909235 0.0028483104 0.0017152178 0.0017092423 -407.81551 0 Loop time of 0.182169 on 1 procs for 403 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.813582905 -407.815508281 -407.815508281 Force two-norm initial, final = 0.95816 7.6466e-06 Force max component initial, final = 0.825734 2.44389e-06 Final line search alpha, max atom move = 1 2.44389e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13497 | 0.13497 | 0.13497 | 0.0 | 74.09 Neigh | 0.017228 | 0.017228 | 0.017228 | 0.0 | 9.46 Comm | 0.0080595 | 0.0080595 | 0.0080595 | 0.0 | 4.42 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.04 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.17 Other | | 0.02153 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861383 -407.88411 -407.88411 -615.2387 -213.15837 -1070.3173 -562.24039 -407.88411 0 861400 -407.8862 -407.8862 18.797822 22.330532 24.522501 9.5404329 -407.8862 0 861500 -407.88632 -407.88632 -0.057048386 -2.4201825 0.94252665 1.3065107 -407.88632 0 861600 -407.88632 -407.88632 -0.75912782 0.33893429 -2.2196498 -0.39666796 -407.88632 0 861700 -407.88632 -407.88632 0.68532688 0.70769622 0.73274508 0.61553935 -407.88632 0 861800 -407.88632 -407.88632 -0.0019082794 -0.0028700492 -0.001231868 -0.001622921 -407.88632 0 861900 -407.88632 -407.88632 -5.4628635e-06 -2.3232614e-06 -1.2005342e-06 -1.2864795e-05 -407.88632 0 861902 -407.88632 -407.88632 -2.1405646e-05 -0.00040840582 0.00020028288 0.000143906 -407.88632 0 Loop time of 0.2405 on 1 procs for 519 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 = -407.884113274 -407.886324481 -407.886324481 Force two-norm initial, final = 1.07064 4.10268e-07 Force max component initial, final = 0.918426 3.50262e-07 Final line search alpha, max atom move = 1 3.50262e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18041 | 0.18041 | 0.18041 | 0.0 | 75.01 Neigh | 0.019343 | 0.019343 | 0.019343 | 0.0 | 8.04 Comm | 0.010634 | 0.010634 | 0.010634 | 0.0 | 4.42 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.04 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.17 Other | | 0.02959 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861902 -407.94881 -407.94881 -577.06369 -158.40017 -1039.52 -533.27086 -407.94881 0 862000 -407.95075 -407.95075 0.92826026 -1.2057727 0.71761427 3.2729392 -407.95075 0 862100 -407.95075 -407.95075 0.95078352 0.29366991 1.4166318 1.1420489 -407.95075 0 862200 -407.95075 -407.95075 -0.32986078 -1.2441649 -0.084006895 0.33858947 -407.95075 0 862300 -407.95075 -407.95075 -0.037971594 -0.13414713 -0.24895885 0.26919121 -407.95075 0 862400 -407.95075 -407.95075 0.052486609 0.14373699 0.22271913 -0.20899629 -407.95075 0 862500 -407.95075 -407.95075 0.02566817 0.050324774 0.026149093 0.00053064327 -407.95075 0 862600 -407.95075 -407.95075 0.015787799 -0.05458692 0.032044708 0.069905609 -407.95075 0 862700 -407.95075 -407.95075 -0.0014507795 0.0080722337 -0.0039485574 -0.0084760149 -407.95075 0 862800 -407.95075 -407.95075 -3.4620057e-05 -0.00012457133 -0.0004072364 0.00042794756 -407.95075 0 862886 -407.95075 -407.95075 -1.053911e-05 -2.0361156e-05 -1.3272661e-05 2.0164873e-06 -407.95075 0 Loop time of 0.414432 on 1 procs for 984 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.948810859 -407.950749009 -407.950749009 Force two-norm initial, final = 1.02745 2.51313e-08 Force max component initial, final = 0.891632 1.74553e-08 Final line search alpha, max atom move = 1 1.74553e-08 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33109 | 0.33109 | 0.33109 | 0.0 | 79.89 Neigh | 0.011225 | 0.011225 | 0.011225 | 0.0 | 2.71 Comm | 0.017452 | 0.017452 | 0.017452 | 0.0 | 4.21 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.04 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.19 Other | | 0.05372 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862886 -408.00046 -408.00046 -436.84167 -13.045808 -881.97232 -415.50688 -408.00046 0 862900 -408.00163 -408.00163 0.18808812 -56.620546 -9.9303645 67.115175 -408.00163 0 863000 -408.0017 -408.0017 -0.23180918 -3.535797 0.15412155 2.6862479 -408.0017 0 863100 -408.0017 -408.0017 -0.20733974 0.074044833 0.20435071 -0.90041477 -408.0017 0 863200 -408.0017 -408.0017 -0.12020709 0.12270383 -0.23614068 -0.24718443 -408.0017 0 863300 -408.0017 -408.0017 -0.35945916 -0.14286063 -0.16641647 -0.76910038 -408.0017 0 863400 -408.0017 -408.0017 -3.2608496e-05 0.00098522776 -0.00058900229 -0.00049405096 -408.0017 0 863500 -408.0017 -408.0017 -1.4150695e-05 -2.279529e-06 -2.8678139e-05 -1.1494416e-05 -408.0017 0 863600 -408.0017 -408.0017 2.9657228e-07 -5.1524593e-07 9.8193504e-07 4.2302774e-07 -408.0017 0 863609 -408.0017 -408.0017 -1.5780959e-07 -3.0403494e-07 -7.1647278e-08 -9.7746542e-08 -408.0017 0 Loop time of 0.336574 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.000456043 -408.001696202 -408.001696202 Force two-norm initial, final = 0.84838 2.97795e-10 Force max component initial, final = 0.756216 2.60558e-10 Final line search alpha, max atom move = 1 2.60558e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26702 | 0.26702 | 0.26702 | 0.0 | 79.33 Neigh | 0.014762 | 0.014762 | 0.014762 | 0.0 | 4.39 Comm | 0.013753 | 0.013753 | 0.013753 | 0.0 | 4.09 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.04 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.17 Other | | 0.04034 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863609 -408.0347 -408.0347 -284.76477 128.62003 -699.88379 -283.03055 -408.0347 0 863700 -408.03535 -408.03535 -2.095476 -2.9361265 0.21491352 -3.5652152 -408.03535 0 863800 -408.03535 -408.03535 0.5318907 0.68565345 0.27652978 0.63348887 -408.03535 0 863900 -408.03535 -408.03535 -0.032802225 -0.059976434 -0.01301849 -0.02541175 -408.03535 0 864000 -408.03535 -408.03535 -5.368014e-05 -0.00019872321 9.7676127e-05 -5.9993335e-05 -408.03535 0 864100 -408.03535 -408.03535 1.935569e-08 4.2114897e-08 2.799004e-08 -1.2037868e-08 -408.03535 0 864200 -408.03535 -408.03535 -1.2162832e-08 -1.4975891e-08 4.8608573e-09 -2.6373462e-08 -408.03535 0 864280 -408.03535 -408.03535 3.3412764e-09 -9.571929e-09 1.0086902e-08 9.5088558e-09 -408.03535 0 Loop time of 0.280717 on 1 procs for 671 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.034701905 -408.03535023 -408.03535023 Force two-norm initial, final = 0.664057 1.45053e-11 Force max component initial, final = 0.599922 8.64827e-12 Final line search alpha, max atom move = 1 8.64827e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23013 | 0.23013 | 0.23013 | 0.0 | 81.98 Neigh | 0.0043933 | 0.0043933 | 0.0043933 | 0.0 | 1.57 Comm | 0.011332 | 0.011332 | 0.011332 | 0.0 | 4.04 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.04 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.19 Other | | 0.03424 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 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 : 864280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864280 -408.04915 -408.04915 -145.45186 257.41602 -544.8185 -148.95309 -408.04915 0 864300 -408.04942 -408.04942 9.997011 -8.7659873 19.959576 18.797445 -408.04942 0 864400 -408.04943 -408.04943 0.65482834 0.94441626 0.29736858 0.72270018 -408.04943 0 864500 -408.04943 -408.04943 0.49885522 0.73220604 0.43643545 0.32792418 -408.04943 0 864600 -408.04943 -408.04943 0.11549324 0.17090045 0.13996884 0.035610428 -408.04943 0 864700 -408.04943 -408.04943 0.52238475 0.22243506 0.40163928 0.94307991 -408.04943 0 864800 -408.04943 -408.04943 0.066275699 0.040186497 0.093975004 0.064665598 -408.04943 0 864900 -408.04943 -408.04943 0.11367124 0.073777183 0.26089611 0.0063404143 -408.04943 0 865000 -408.04943 -408.04943 0.017937321 0.02899579 -0.011419879 0.036236051 -408.04943 0 865100 -408.04943 -408.04943 6.0532416e-05 0.00015918174 -0.00027546354 0.00029787905 -408.04943 0 865127 -408.04943 -408.04943 -1.9224598e-05 4.1362615e-06 -7.6373157e-05 1.4563102e-05 -408.04943 0 Loop time of 0.3529 on 1 procs for 847 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.049153641 -408.049425357 -408.049425357 Force two-norm initial, final = 0.534811 1.01747e-07 Force max component initial, final = 0.466918 6.54708e-08 Final line search alpha, max atom move = 1 6.54708e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29116 | 0.29116 | 0.29116 | 0.0 | 82.51 Neigh | 0.0020328 | 0.0020328 | 0.0020328 | 0.0 | 0.58 Comm | 0.014316 | 0.014316 | 0.014316 | 0.0 | 4.06 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.05 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.19 Other | | 0.04454 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 865127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865127 -408.04193 -408.04193 62.35001 548.96772 -425.57004 63.652356 -408.04193 0 865200 -408.04224 -408.04224 -0.14613171 0.69881639 -0.72549795 -0.41171355 -408.04224 0 865300 -408.04225 -408.04225 -1.0455826 -0.91459728 -1.6179288 -0.60422183 -408.04225 0 865400 -408.04225 -408.04225 -0.066677442 -0.28943241 0.21385943 -0.12445934 -408.04225 0 865500 -408.04225 -408.04225 -0.0011229588 -0.0010504879 -0.0014777396 -0.00084064907 -408.04225 0 865600 -408.04225 -408.04225 -8.5365857e-06 -2.9845958e-06 -6.2702924e-06 -1.6354869e-05 -408.04225 0 865700 -408.04225 -408.04225 -5.8112531e-09 -1.7785354e-08 -1.7189765e-08 1.7541361e-08 -408.04225 0 865800 -408.04225 -408.04225 -4.8681398e-10 -4.5693165e-09 -5.720162e-09 8.8290365e-09 -408.04225 0 865837 -408.04225 -408.04225 2.7919342e-09 3.5495029e-09 3.9106721e-09 9.1562754e-10 -408.04225 0 Loop time of 0.30007 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.041933899 -408.042245252 -408.042245252 Force two-norm initial, final = 0.600268 4.80789e-12 Force max component initial, final = 0.470428 3.35251e-12 Final line search alpha, max atom move = 1 3.35251e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24622 | 0.24622 | 0.24622 | 0.0 | 82.05 Neigh | 0.0035002 | 0.0035002 | 0.0035002 | 0.0 | 1.17 Comm | 0.012124 | 0.012124 | 0.012124 | 0.0 | 4.04 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.04 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.19 Other | | 0.03753 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 865837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865837 -408.00849 -408.00849 386.84576 1058.1606 -316.17696 418.55359 -408.00849 0 865900 -408.00993 -408.00993 -3.2432497 -6.218918 1.8590881 -5.3699192 -408.00993 0 866000 -408.00994 -408.00994 2.0631425 2.3741011 2.1165358 1.6987907 -408.00994 0 866100 -408.00994 -408.00994 -0.35186575 -1.216108 0.32503982 -0.1645291 -408.00994 0 866200 -408.00994 -408.00994 0.0030188715 -0.010395808 0.00072226698 0.018730155 -408.00994 0 866300 -408.00994 -408.00994 6.3598109e-05 0.0001868683 0.00011829815 -0.00011437213 -408.00994 0 866400 -408.00994 -408.00994 8.0589319e-06 3.2329132e-06 -9.7966135e-06 3.0740496e-05 -408.00994 0 866413 -408.00994 -408.00994 -3.5312778e-05 -9.3156439e-05 -5.341628e-05 4.0634384e-05 -408.00994 0 Loop time of 0.249282 on 1 procs for 576 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.008485491 -408.009940085 -408.009940085 Force two-norm initial, final = 1.02351 9.9161e-08 Force max component initial, final = 0.906794 7.97979e-08 Final line search alpha, max atom move = 1 7.97979e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19713 | 0.19713 | 0.19713 | 0.0 | 79.08 Neigh | 0.011317 | 0.011317 | 0.011317 | 0.0 | 4.54 Comm | 0.010366 | 0.010366 | 0.010366 | 0.0 | 4.16 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.16 Other | | 0.02997 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866413 -407.94416 -407.94416 738.2914 1590.7413 -211.55634 835.68924 -407.94416 0 866500 -407.94821 -407.94821 13.876866 28.75028 -1.3557633 14.236082 -407.94821 0 866600 -407.94823 -407.94823 2.7862764 4.8934285 1.9164458 1.5489549 -407.94823 0 866700 -407.94823 -407.94823 -0.046314254 0.28186182 -0.34678354 -0.074021047 -407.94823 0 866800 -407.94823 -407.94823 0.10133679 0.12383352 0.046726482 0.13345036 -407.94823 0 866900 -407.94823 -407.94823 0.00038526775 -0.0022571595 0.0026448155 0.00076814729 -407.94823 0 867000 -407.94823 -407.94823 -7.8014382e-07 1.1955207e-05 -3.9625521e-05 2.5329882e-05 -407.94823 0 867068 -407.94823 -407.94823 7.496209e-09 4.1661503e-08 1.6791526e-07 -1.8708814e-07 -407.94823 0 Loop time of 0.284657 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.944164695 -407.948227811 -407.948227811 Force two-norm initial, final = 1.57398 2.2758e-10 Force max component initial, final = 1.36347 1.60416e-10 Final line search alpha, max atom move = 1 1.60416e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2239 | 0.2239 | 0.2239 | 0.0 | 78.66 Neigh | 0.015142 | 0.015142 | 0.015142 | 0.0 | 5.32 Comm | 0.011761 | 0.011761 | 0.011761 | 0.0 | 4.13 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.16 Other | | 0.0333 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867068 -407.85048 -407.85048 977.55664 1896.0545 -130.84066 1167.4561 -407.85048 0 867100 -407.85748 -407.85748 -65.250072 -33.096893 34.219057 -196.87238 -407.85748 0 867200 -407.85772 -407.85772 3.1746488 -0.85598687 7.5693559 2.8105772 -407.85772 0 867300 -407.85774 -407.85774 0.72354398 0.6406054 0.769403 0.76062353 -407.85774 0 867400 -407.85774 -407.85774 1.8231765 2.8560595 0.66663529 1.9468347 -407.85774 0 867500 -407.85774 -407.85774 0.02226266 0.2176859 0.038370645 -0.18926857 -407.85774 0 867538 -407.85774 -407.85774 -0.0024526172 -0.0031106327 0.00074999356 -0.0049972125 -407.85774 0 Loop time of 0.223797 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.850479138 -407.857738729 -407.857738729 Force two-norm initial, final = 1.94615 9.287e-06 Force max component initial, final = 1.62582 4.28698e-06 Final line search alpha, max atom move = 1 4.28698e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16372 | 0.16372 | 0.16372 | 0.0 | 73.16 Neigh | 0.025604 | 0.025604 | 0.025604 | 0.0 | 11.44 Comm | 0.0097563 | 0.0097563 | 0.0097563 | 0.0 | 4.36 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.15 Other | | 0.02429 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867538 -407.73906 -407.73906 859.82935 1520.3119 -130.03726 1189.2134 -407.73906 0 867600 -407.74646 -407.74646 -16.483432 -9.4415085 -6.0811484 -33.927639 -407.74646 0 867700 -407.74659 -407.74659 -0.44607431 0.078738323 -1.6079382 0.19097693 -407.74659 0 867800 -407.74659 -407.74659 2.4604269 3.5866781 2.6223301 1.1722726 -407.74659 0 867900 -407.74659 -407.74659 0.14405201 -0.88217085 1.5978356 -0.2835087 -407.74659 0 868000 -407.74659 -407.74659 -0.048068415 -0.03979371 0.043470057 -0.14788159 -407.74659 0 868100 -407.74659 -407.74659 -0.0075211997 -0.012355074 -0.027915514 0.017706988 -407.74659 0 868164 -407.74659 -407.74659 -0.0036681611 0.012383683 0.0066248787 -0.030013045 -407.74659 0 Loop time of 0.27974 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.739059426 -407.74659113 -407.74659113 Force two-norm initial, final = 1.69904 3.01387e-05 Force max component initial, final = 1.30438 2.57599e-05 Final line search alpha, max atom move = 1 2.57599e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22001 | 0.22001 | 0.22001 | 0.0 | 78.65 Neigh | 0.015765 | 0.015765 | 0.015765 | 0.0 | 5.64 Comm | 0.01146 | 0.01146 | 0.01146 | 0.0 | 4.10 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.16 Other | | 0.03196 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868164 -407.61639 -407.61639 93.614401 -126.35239 -221.7432 628.93879 -407.61639 0 868200 -407.6198 -407.6198 -18.197612 -35.496195 -10.590659 -8.5059816 -407.6198 0 868300 -407.61991 -407.61991 -2.2291561 -6.250585 0.56368534 -1.0005688 -407.61991 0 868400 -407.61993 -407.61993 1.0628212 2.4718908 -1.7882525 2.5048253 -407.61993 0 868500 -407.61993 -407.61993 -0.078905333 0.10846581 -0.17488354 -0.17029827 -407.61993 0 868600 -407.61993 -407.61993 -0.0052713804 -0.062408068 0.019710128 0.026883798 -407.61993 0 868612 -407.61993 -407.61993 -0.0024612956 0.00079191594 0.0095890564 -0.017764859 -407.61993 0 Loop time of 0.207928 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.616393619 -407.61993361 -407.61993361 Force two-norm initial, final = 0.634119 2.51969e-05 Force max component initial, final = 0.539913 1.52476e-05 Final line search alpha, max atom move = 1 1.52476e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15815 | 0.15815 | 0.15815 | 0.0 | 76.06 Neigh | 0.017621 | 0.017621 | 0.017621 | 0.0 | 8.47 Comm | 0.0087337 | 0.0087337 | 0.0087337 | 0.0 | 4.20 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.05 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.16 Other | | 0.023 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868612 -407.48112 -407.48112 -711.82684 -1817.9069 -334.7421 17.168452 -407.48112 0 868700 -407.48206 -407.48206 3.046235 7.3161947 3.0631584 -1.2406481 -407.48206 0 868800 -407.48207 -407.48207 -0.18020707 -0.51626488 -0.038690301 0.014333968 -407.48207 0 868900 -407.48207 -407.48207 0.27027496 0.27931276 0.27529622 0.2562159 -407.48207 0 869000 -407.48207 -407.48207 -0.2234538 -0.20378633 -0.2203337 -0.24624138 -407.48207 0 869079 -407.48207 -407.48207 0.0092989774 0.0074797207 0.010022042 0.010395169 -407.48207 0 Loop time of 0.200585 on 1 procs for 467 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.481117897 -407.482065449 -407.482065449 Force two-norm initial, final = 1.58812 1.73261e-05 Force max component initial, final = 1.56069 8.91743e-06 Final line search alpha, max atom move = 1 8.91743e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15752 | 0.15752 | 0.15752 | 0.0 | 78.53 Neigh | 0.010784 | 0.010784 | 0.010784 | 0.0 | 5.38 Comm | 0.0084097 | 0.0084097 | 0.0084097 | 0.0 | 4.19 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.16 Other | | 0.02349 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869079 -407.34023 -407.34023 -846.74317 -2164.7185 -356.23538 -19.275654 -407.34023 0 869100 -407.34142 -407.34142 1.5129176 5.1948178 -15.048924 14.392859 -407.34142 0 869200 -407.34143 -407.34143 0.58396057 1.5024314 -0.20462785 0.45407813 -407.34143 0 869300 -407.34144 -407.34144 -0.15828891 -0.47335056 1.1848217 -1.1863379 -407.34144 0 869400 -407.34144 -407.34144 -0.0036152354 0.058962279 -0.098935383 0.029127398 -407.34144 0 869500 -407.34144 -407.34144 7.8943135e-05 -0.00070032098 -0.00094772672 0.0018848771 -407.34144 0 869600 -407.34144 -407.34144 1.5084019e-06 -2.4380895e-05 2.6962703e-05 1.9433985e-06 -407.34144 0 869679 -407.34144 -407.34144 -1.8328616e-07 1.5412271e-08 -5.1789681e-07 -4.7373937e-08 -407.34144 0 Loop time of 0.250204 on 1 procs for 600 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.340234405 -407.341436273 -407.341436273 Force two-norm initial, final = 1.88327 1.28873e-09 Force max component initial, final = 1.85749 4.44007e-10 Final line search alpha, max atom move = 1 4.44007e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20065 | 0.20065 | 0.20065 | 0.0 | 80.19 Neigh | 0.0082757 | 0.0082757 | 0.0082757 | 0.0 | 3.31 Comm | 0.010306 | 0.010306 | 0.010306 | 0.0 | 4.12 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.18 Other | | 0.03043 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 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 : 869679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869679 -407.34977 -407.34977 4.7723416 41.387366 32.186219 -59.25656 -407.34977 0 869700 -407.34978 -407.34978 1.9004331 5.7036541 -0.97655934 0.97420461 -407.34978 0 869800 -407.34979 -407.34979 0.29392278 0.36519884 0.447463 0.069106515 -407.34979 0 869900 -407.34979 -407.34979 0.063849533 0.19525487 0.051574627 -0.055280892 -407.34979 0 870000 -407.34979 -407.34979 0.045707384 0.043989128 0.09419946 -0.0010664345 -407.34979 0 870100 -407.34979 -407.34979 7.2852565e-05 -0.032356912 0.014536016 0.018039453 -407.34979 0 870200 -407.34979 -407.34979 1.0248254e-06 2.6635747e-05 -8.1235016e-06 -1.5437769e-05 -407.34979 0 870214 -407.34979 -407.34979 3.0093875e-07 -6.2162807e-08 -2.7798568e-06 3.7448359e-06 -407.34979 0 Loop time of 0.220713 on 1 procs for 535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.34977227 -407.34978619 -407.34978619 Force two-norm initial, final = 0.0693254 4.15944e-09 Force max component initial, final = 0.0508165 3.21154e-09 Final line search alpha, max atom move = 1 3.21154e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18236 | 0.18236 | 0.18236 | 0.0 | 82.62 Neigh | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.44 Comm | 0.0088813 | 0.0088813 | 0.0088813 | 0.0 | 4.02 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.05 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.18 Other | | 0.02801 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870214 -407.21386 -407.21386 -544.40723 -1647.3271 -285.01549 299.12095 -407.21386 0 870300 -407.21514 -407.21514 1.2843482 3.6837713 -1.2030698 1.3723431 -407.21514 0 870400 -407.21514 -407.21514 -1.0904479 -0.76358418 -0.67117767 -1.8365819 -407.21514 0 870500 -407.21515 -407.21515 -0.045515536 -0.052335521 -0.0382783 -0.045932787 -407.21515 0 870600 -407.21515 -407.21515 0.00037424143 0.007241758 -0.001322283 -0.0047967508 -407.21515 0 870700 -407.21515 -407.21515 -0.00028742253 0.00049556267 -0.0014653194 0.00010748909 -407.21515 0 870800 -407.21515 -407.21515 9.3245712e-06 9.2074309e-06 6.9732183e-06 1.1793064e-05 -407.21515 0 870900 -407.21515 -407.21515 -6.093287e-08 -8.4940589e-08 -9.6750753e-08 -1.1072676e-09 -407.21515 0 871000 -407.21515 -407.21515 -2.5609032e-08 -1.9998448e-08 -3.0208298e-08 -2.6620349e-08 -407.21515 0 871013 -407.21515 -407.21515 1.4328075e-09 6.3092398e-10 1.5913452e-09 2.0761533e-09 -407.21515 0 Loop time of 0.344448 on 1 procs for 799 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 = -407.213857 -407.215145498 -407.215145498 Force two-norm initial, final = 1.46062 3.6345e-12 Force max component initial, final = 1.41269 1.77922e-12 Final line search alpha, max atom move = 1 1.77922e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27228 | 0.27228 | 0.27228 | 0.0 | 79.05 Neigh | 0.015711 | 0.015711 | 0.015711 | 0.0 | 4.56 Comm | 0.014374 | 0.014374 | 0.014374 | 0.0 | 4.17 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.18 Other | | 0.04132 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871013 -407.08995 -407.08995 -234.96683 -1109.2868 -200.91256 605.2989 -407.08995 0 871100 -407.09203 -407.09203 0.88822112 14.318291 -3.6281097 -8.0255184 -407.09203 0 871200 -407.09206 -407.09206 0.97794607 1.8380255 1.1300768 -0.03426409 -407.09206 0 871300 -407.09206 -407.09206 0.11117249 0.090864888 0.10825729 0.1343953 -407.09206 0 871400 -407.09206 -407.09206 0.13578373 0.48164178 0.23211676 -0.30640734 -407.09206 0 871500 -407.09206 -407.09206 0.071743847 0.19111359 -0.15207252 0.17619047 -407.09206 0 871600 -407.09206 -407.09206 0.0012803684 -0.0021185299 0.004186577 0.001773058 -407.09206 0 871700 -407.09206 -407.09206 0.0048838652 0.0027497348 0.0081102609 0.0037915998 -407.09206 0 871800 -407.09206 -407.09206 -3.001663e-06 3.3829307e-06 -6.7632541e-06 -5.6246657e-06 -407.09206 0 871900 -407.09206 -407.09206 -4.9467413e-08 -4.8270209e-08 -3.836979e-08 -6.1762241e-08 -407.09206 0 872000 -407.09206 -407.09206 -1.3769736e-08 -1.9853876e-08 -6.9051018e-09 -1.455023e-08 -407.09206 0 872070 -407.09206 -407.09206 3.0409671e-10 -4.917506e-10 1.1825069e-10 1.28579e-09 -407.09206 0 Loop time of 0.459537 on 1 procs for 1057 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.089953522 -407.092062346 -407.092062346 Force two-norm initial, final = 1.11105 1.70096e-12 Force max component initial, final = 0.95096 1.10176e-12 Final line search alpha, max atom move = 1 1.10176e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37336 | 0.37336 | 0.37336 | 0.0 | 81.25 Neigh | 0.012374 | 0.012374 | 0.012374 | 0.0 | 2.69 Comm | 0.018303 | 0.018303 | 0.018303 | 0.0 | 3.98 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.04 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.18 Other | | 0.05446 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 872070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872070 -406.98426 -406.98426 -16.957789 -705.01968 -123.11105 777.25735 -406.98426 0 872100 -406.98685 -406.98685 -21.30768 -39.890342 -56.220669 32.187972 -406.98685 0 872200 -406.98705 -406.98705 3.4547788 -1.4933638 19.125288 -7.267588 -406.98705 0 872300 -406.98706 -406.98706 0.10101072 0.033429375 -0.073108845 0.34271163 -406.98706 0 872400 -406.98706 -406.98706 0.15018653 0.11640004 -0.013234514 0.34739406 -406.98706 0 872500 -406.98706 -406.98706 -0.008269184 -0.017373525 -0.015429718 0.0079956906 -406.98706 0 872600 -406.98706 -406.98706 -3.1752465e-05 -1.2024525e-05 -1.700084e-05 -6.6232029e-05 -406.98706 0 872700 -406.98706 -406.98706 1.7376666e-07 1.4192126e-07 1.7818435e-07 2.0119435e-07 -406.98706 0 872767 -406.98706 -406.98706 1.9941644e-09 -4.5936586e-10 3.5103219e-09 2.9315373e-09 -406.98706 0 Loop time of 0.31403 on 1 procs for 697 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.984255406 -406.987055735 -406.987055735 Force two-norm initial, final = 0.930333 4.53561e-12 Force max component initial, final = 0.666258 3.009e-12 Final line search alpha, max atom move = 1 3.009e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24524 | 0.24524 | 0.24524 | 0.0 | 78.09 Neigh | 0.019394 | 0.019394 | 0.019394 | 0.0 | 6.18 Comm | 0.012925 | 0.012925 | 0.012925 | 0.0 | 4.12 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.05 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.16 Other | | 0.03583 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872767 -406.90029 -406.90029 112.14427 -437.33352 -59.888242 833.65457 -406.90029 0 872800 -406.90304 -406.90304 60.077126 108.3712 150.18276 -78.322582 -406.90304 0 872900 -406.90324 -406.90324 4.6956092 12.357272 6.7319166 -5.0023608 -406.90324 0 873000 -406.90325 -406.90325 2.1761225 -0.72731049 2.5163129 4.7393652 -406.90325 0 873100 -406.90325 -406.90325 0.0017686541 0.012955145 -0.0068039678 -0.00084521517 -406.90325 0 873200 -406.90325 -406.90325 -0.005685122 -0.0038047014 -0.0051710117 -0.0080796528 -406.90325 0 873300 -406.90325 -406.90325 7.1058969e-07 -3.941129e-07 4.1878404e-06 -1.6619585e-06 -406.90325 0 873400 -406.90325 -406.90325 1.310533e-08 -5.9587528e-09 -1.7358324e-07 2.1885798e-07 -406.90325 0 873500 -406.90325 -406.90325 2.4864521e-09 -8.5512573e-10 1.4757328e-08 -6.4428465e-09 -406.90325 0 873515 -406.90325 -406.90325 -3.355565e-08 -5.2584859e-08 -3.4314963e-08 -1.3767129e-08 -406.90325 0 Loop time of 0.329655 on 1 procs for 748 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.900285259 -406.903250912 -406.903250912 Force two-norm initial, final = 0.838405 5.52231e-11 Force max component initial, final = 0.714659 4.50973e-11 Final line search alpha, max atom move = 1 4.50973e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2569 | 0.2569 | 0.2569 | 0.0 | 77.93 Neigh | 0.020672 | 0.020672 | 0.020672 | 0.0 | 6.27 Comm | 0.013642 | 0.013642 | 0.013642 | 0.0 | 4.14 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.16 Other | | 0.0378 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873515 -406.83768 -406.83768 172.25157 -235.98306 -19.066194 771.80395 -406.83768 0 873600 -406.84011 -406.84011 -4.1038835 13.163342 0.39654668 -25.87154 -406.84011 0 873700 -406.84016 -406.84016 0.52303839 1.5938585 1.3630563 -1.3877996 -406.84016 0 873800 -406.84016 -406.84016 0.19941686 0.21719785 -0.11073244 0.49178518 -406.84016 0 873900 -406.84016 -406.84016 -6.1058391e-05 0.015591541 -0.020464074 0.0046893578 -406.84016 0 874000 -406.84016 -406.84016 0.0010428517 0.0012807911 0.0008329131 0.0010148508 -406.84016 0 874100 -406.84016 -406.84016 1.159427e-05 2.6589591e-05 2.7336207e-05 -1.9142988e-05 -406.84016 0 874200 -406.84016 -406.84016 -5.6696111e-08 -2.580241e-07 1.1189825e-07 -2.3962483e-08 -406.84016 0 874270 -406.84016 -406.84016 5.5383204e-09 -1.8980792e-08 1.1462915e-08 2.4132839e-08 -406.84016 0 Loop time of 0.327862 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.83767871 -406.840157123 -406.840157123 Force two-norm initial, final = 0.721693 3.24436e-11 Force max component initial, final = 0.661751 2.06898e-11 Final line search alpha, max atom move = 1 2.06898e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2619 | 0.2619 | 0.2619 | 0.0 | 79.88 Neigh | 0.014176 | 0.014176 | 0.014176 | 0.0 | 4.32 Comm | 0.013107 | 0.013107 | 0.013107 | 0.0 | 4.00 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.17 Other | | 0.03803 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874270 -406.79396 -406.79396 173.555 -110.22578 2.3123997 628.57839 -406.79396 0 874300 -406.79546 -406.79546 1.6304065 -21.107146 18.244313 7.7540522 -406.79546 0 874400 -406.79559 -406.79559 -0.91181637 -0.76873024 0.43200037 -2.3987192 -406.79559 0 874500 -406.79559 -406.79559 0.48734215 0.28308735 0.94872445 0.23021466 -406.79559 0 874600 -406.79559 -406.79559 0.15715047 0.26413949 -0.10999506 0.31730699 -406.79559 0 874700 -406.79559 -406.79559 -0.0095247886 0.019870304 -0.030961798 -0.017482872 -406.79559 0 874800 -406.79559 -406.79559 -0.002546756 -0.0078894954 0.0040952644 -0.003846037 -406.79559 0 874900 -406.79559 -406.79559 -0.00027990902 -0.00014635961 -0.00030452655 -0.00038884091 -406.79559 0 875000 -406.79559 -406.79559 -1.0894589e-06 3.1488922e-06 -2.9536951e-06 -3.4635738e-06 -406.79559 0 875016 -406.79559 -406.79559 1.4956247e-07 -1.2645494e-06 1.5658503e-06 1.4738644e-07 -406.79559 0 Loop time of 0.341626 on 1 procs for 746 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.793956703 -406.795586451 -406.795586451 Force two-norm initial, final = 0.572088 2.61758e-09 Force max component initial, final = 0.539056 1.34305e-09 Final line search alpha, max atom move = 1 1.34305e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27274 | 0.27274 | 0.27274 | 0.0 | 79.84 Neigh | 0.013632 | 0.013632 | 0.013632 | 0.0 | 3.99 Comm | 0.01365 | 0.01365 | 0.01365 | 0.0 | 4.00 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.04 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.17 Other | | 0.04089 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875016 -406.76625 -406.76625 135.2405 -43.839954 10.214285 439.34717 -406.76625 0 875100 -406.76706 -406.76706 2.8153786 3.2699739 3.3595199 1.816642 -406.76706 0 875200 -406.76707 -406.76707 -0.12323569 0.39895444 -0.48779765 -0.28086385 -406.76707 0 875300 -406.76707 -406.76707 -0.0075960602 0.20594241 -0.12393423 -0.10479636 -406.76707 0 875400 -406.76707 -406.76707 0.06906984 0.27663639 -0.010811404 -0.058615463 -406.76707 0 875477 -406.76707 -406.76707 0.0076849256 0.0064190883 0.010646571 0.0059891169 -406.76707 0 Loop time of 0.210626 on 1 procs for 461 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.766251769 -406.767070679 -406.767070679 Force two-norm initial, final = 0.396834 1.19131e-05 Force max component initial, final = 0.376843 9.13304e-06 Final line search alpha, max atom move = 1 9.13304e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16106 | 0.16106 | 0.16106 | 0.0 | 76.47 Neigh | 0.016694 | 0.016694 | 0.016694 | 0.0 | 7.93 Comm | 0.008877 | 0.008877 | 0.008877 | 0.0 | 4.21 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.16 Other | | 0.0236 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875477 -406.75293 -406.75293 73.279414 -12.645666 8.0232253 224.46068 -406.75293 0 875500 -406.75316 -406.75316 0.23205902 5.7650435 23.309876 -28.378743 -406.75316 0 875600 -406.75319 -406.75319 -0.3415967 -0.86898051 0.58004308 -0.73585268 -406.75319 0 875700 -406.75319 -406.75319 -0.19905452 -0.20839855 -0.18203555 -0.20672946 -406.75319 0 875800 -406.75319 -406.75319 -0.0027293423 -0.04703605 -0.035328744 0.074176768 -406.75319 0 875900 -406.75319 -406.75319 -0.00088534321 0.01525686 -0.0029555433 -0.014957346 -406.75319 0 876000 -406.75319 -406.75319 0.00016713872 0.0003821614 -0.00042049116 0.00053974592 -406.75319 0 876071 -406.75319 -406.75319 -3.2446179e-06 -7.305587e-06 6.8073764e-07 -3.1090043e-06 -406.75319 0 Loop time of 0.263885 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.752927089 -406.753192621 -406.753192621 Force two-norm initial, final = 0.204308 1.76893e-08 Force max component initial, final = 0.192554 6.26761e-09 Final line search alpha, max atom move = 1 6.26761e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2127 | 0.2127 | 0.2127 | 0.0 | 80.60 Neigh | 0.0084057 | 0.0084057 | 0.0084057 | 0.0 | 3.19 Comm | 0.010724 | 0.010724 | 0.010724 | 0.0 | 4.06 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.18 Other | | 0.03148 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 876071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876071 -406.7534 -406.7534 -1.3348029 0.058651917 -0.16450538 -3.8985553 -406.7534 0 876100 -406.75345 -406.75345 2.7538638 4.1587999 2.9576354 1.145156 -406.75345 0 876200 -406.75346 -406.75346 -0.047778342 0.48845057 -0.58514667 -0.046638931 -406.75346 0 876300 -406.75346 -406.75346 1.7339852 1.2217073 2.4884824 1.491766 -406.75346 0 876400 -406.75346 -406.75346 0.51964313 1.2654532 0.24146903 0.05200717 -406.75346 0 876500 -406.75346 -406.75346 -0.83261926 -0.66306742 -0.60147697 -1.2333134 -406.75346 0 876600 -406.75346 -406.75346 0.002605648 0.013271552 -0.00044783969 -0.0050067684 -406.75346 0 876648 -406.75346 -406.75346 0.0015443144 -0.0013656591 0.0066513278 -0.00065272555 -406.75346 0 Loop time of 0.249249 on 1 procs for 577 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.753395768 -406.753460017 -406.753460017 Force two-norm initial, final = 0.0329165 6.90972e-06 Force max component initial, final = 0.0119218 5.70625e-06 Final line search alpha, max atom move = 1 5.70625e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20526 | 0.20526 | 0.20526 | 0.0 | 82.35 Neigh | 0.0040641 | 0.0040641 | 0.0040641 | 0.0 | 1.63 Comm | 0.0098479 | 0.0098479 | 0.0098479 | 0.0 | 3.95 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.05 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.17 Other | | 0.02952 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 876648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876648 -406.7676 -406.7676 -74.854676 12.420325 -8.1162832 -228.86807 -406.7676 0 876700 -406.76787 -406.76787 -11.915104 4.4253899 -11.121087 -29.049615 -406.76787 0 876800 -406.76788 -406.76788 1.6680679 4.4740233 2.1393521 -1.6091717 -406.76788 0 876900 -406.76788 -406.76788 0.23267499 0.078565107 -1.260592 1.8800518 -406.76788 0 877000 -406.76788 -406.76788 0.051550084 -0.011946905 0.23155859 -0.064961429 -406.76788 0 877100 -406.76788 -406.76788 0.024247552 0.020246128 0.051583809 0.00091271823 -406.76788 0 877200 -406.76788 -406.76788 0.0042974552 -0.0080074386 -0.014452158 0.035351962 -406.76788 0 877237 -406.76788 -406.76788 -0.00018600889 -0.0016395139 0.0069133359 -0.0058318487 -406.76788 0 Loop time of 0.272775 on 1 procs for 589 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.767602638 -406.767879224 -406.767879224 Force two-norm initial, final = 0.207985 1.04187e-05 Force max component initial, final = 0.196348 5.93062e-06 Final line search alpha, max atom move = 1 5.93062e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21534 | 0.21534 | 0.21534 | 0.0 | 78.94 Neigh | 0.014121 | 0.014121 | 0.014121 | 0.0 | 5.18 Comm | 0.011192 | 0.011192 | 0.011192 | 0.0 | 4.10 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.04 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.17 Other | | 0.03155 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877237 -406.79616 -406.79616 -131.22057 46.222779 -8.638045 -431.24645 -406.79616 0 877300 -406.79695 -406.79695 15.1695 32.593604 4.8180211 8.0968754 -406.79695 0 877400 -406.79697 -406.79697 -5.5815639 -5.7059518 -10.919919 -0.11882143 -406.79697 0 877500 -406.79697 -406.79697 -1.1856008 -1.8065632 -0.58434667 -1.1658927 -406.79697 0 877600 -406.79697 -406.79697 0.15479648 -2.6958897 0.52910343 2.6311757 -406.79697 0 877700 -406.79697 -406.79697 0.13639813 0.10260013 0.46560661 -0.15901235 -406.79697 0 877800 -406.79697 -406.79697 0.05162105 0.179895 -0.06108158 0.036049726 -406.79697 0 877900 -406.79697 -406.79697 0.28136644 0.29282123 0.46626186 0.085016232 -406.79697 0 878000 -406.79697 -406.79697 0.0025578879 -0.00047586824 0.0069524181 0.0011971139 -406.79697 0 878100 -406.79697 -406.79697 0.00015826479 9.6579742e-05 0.0010277887 -0.00064957405 -406.79697 0 878200 -406.79697 -406.79697 1.6624065e-08 4.5642656e-05 1.1664144e-05 -5.7256928e-05 -406.79697 0 878300 -406.79697 -406.79697 2.3350904e-07 -2.2412819e-07 1.0438611e-06 -1.192058e-07 -406.79697 0 878400 -406.79697 -406.79697 -1.3566264e-08 -1.6834628e-08 -1.8534673e-08 -5.3294919e-09 -406.79697 0 878452 -406.79697 -406.79697 -7.1811614e-09 -1.0037397e-08 -5.4877616e-09 -6.0183259e-09 -406.79697 0 Loop time of 0.528289 on 1 procs for 1215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.796155011 -406.796973652 -406.796973652 Force two-norm initial, final = 0.38949 1.17329e-11 Force max component initial, final = 0.369943 8.60911e-12 Final line search alpha, max atom move = 1 8.60911e-12 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42607 | 0.42607 | 0.42607 | 0.0 | 80.65 Neigh | 0.018173 | 0.018173 | 0.018173 | 0.0 | 3.44 Comm | 0.021043 | 0.021043 | 0.021043 | 0.0 | 3.98 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.17 Other | | 0.06192 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878452 -406.84062 -406.84062 -159.44354 119.37622 1.9555701 -599.66242 -406.84062 0 878500 -406.84212 -406.84212 -12.062661 -16.645861 -10.82162 -8.7205017 -406.84212 0 878600 -406.8422 -406.8422 -2.2188278 -2.2382491 -2.0994811 -2.3187533 -406.8422 0 878700 -406.8422 -406.8422 -3.4217196 -2.9518517 -0.14090307 -7.1724039 -406.8422 0 878800 -406.8422 -406.8422 -0.14621339 0.15363857 -0.099345924 -0.49293283 -406.8422 0 878900 -406.8422 -406.8422 -0.15268144 0.20172033 -0.22253221 -0.43723244 -406.8422 0 879000 -406.8422 -406.8422 8.027879e-05 0.0026314649 0.0063705197 -0.0087611482 -406.8422 0 879100 -406.8422 -406.8422 -0.00090011266 -0.00049094494 -0.00054348164 -0.0016659114 -406.8422 0 879200 -406.8422 -406.8422 0.00034084008 0.001015489 0.00067438311 -0.00066735186 -406.8422 0 879300 -406.8422 -406.8422 9.4665485e-09 2.8982447e-08 3.1815259e-08 -3.239806e-08 -406.8422 0 879400 -406.8422 -406.8422 -5.5043698e-10 -4.2185083e-09 5.4522541e-09 -2.8850567e-09 -406.8422 0 879500 -406.8422 -406.8422 4.961838e-09 2.3025264e-09 4.0045554e-09 8.5784322e-09 -406.8422 0 879508 -406.8422 -406.8422 -9.5109979e-09 -1.6232005e-08 2.5931058e-09 -1.4894095e-08 -406.8422 0 Loop time of 0.462069 on 1 procs for 1056 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.840617275 -406.842200269 -406.842200269 Force two-norm initial, final = 0.54763 1.91319e-11 Force max component initial, final = 0.514348 1.39192e-11 Final line search alpha, max atom move = 1 1.39192e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37018 | 0.37018 | 0.37018 | 0.0 | 80.11 Neigh | 0.01927 | 0.01927 | 0.01927 | 0.0 | 4.17 Comm | 0.018333 | 0.018333 | 0.018333 | 0.0 | 3.97 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.17 Other | | 0.05336 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879508 -406.90369 -406.90369 -149.79764 250.69328 24.267394 -724.3536 -406.90369 0 879600 -406.90602 -406.90602 16.532814 48.404939 -16.051562 17.245066 -406.90602 0 879700 -406.90606 -406.90606 4.2765237 -1.9525171 6.4863402 8.295748 -406.90606 0 879800 -406.90606 -406.90606 -1.1199632 -1.5655373 -0.089696436 -1.7046558 -406.90606 0 879900 -406.90606 -406.90606 -0.056696041 -0.043309236 -0.10638906 -0.020389832 -406.90606 0 880000 -406.90606 -406.90606 0.0013715152 -0.001815061 -0.0045917768 0.010521384 -406.90606 0 880100 -406.90606 -406.90606 -0.011902246 -0.0084574786 -0.009459084 -0.017790174 -406.90606 0 880200 -406.90606 -406.90606 0.032751623 0.042396009 0.032251142 0.023607718 -406.90606 0 880300 -406.90606 -406.90606 7.7772554e-05 0.00011567968 9.9313442e-05 1.8324543e-05 -406.90606 0 880400 -406.90606 -406.90606 3.530735e-08 3.7434422e-08 3.4349022e-09 6.5052725e-08 -406.90606 0 880500 -406.90606 -406.90606 -5.1014709e-09 -4.3411674e-09 -6.1817751e-09 -4.7814701e-09 -406.90606 0 880513 -406.90606 -406.90606 8.9306524e-10 2.4505702e-09 1.2667068e-09 -1.0380813e-09 -406.90606 0 Loop time of 0.454315 on 1 procs for 1005 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.903691544 -406.906060455 -406.906060455 Force two-norm initial, final = 0.684596 3.07171e-12 Force max component initial, final = 0.621186 2.10084e-12 Final line search alpha, max atom move = 1 2.10084e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36376 | 0.36376 | 0.36376 | 0.0 | 80.07 Neigh | 0.018251 | 0.018251 | 0.018251 | 0.0 | 4.02 Comm | 0.018089 | 0.018089 | 0.018089 | 0.0 | 3.98 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.04 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.17 Other | | 0.05328 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880513 -406.9879 -406.9879 -85.28873 454.67201 64.237922 -774.77612 -406.9879 0 880600 -406.99067 -406.99067 0.7468797 2.6916391 0.28722371 -0.73822367 -406.99067 0 880700 -406.99071 -406.99071 0.57450739 -0.66605355 0.029569119 2.3600066 -406.99071 0 880800 -406.99071 -406.99071 1.9596278 2.3465051 2.373017 1.1593613 -406.99071 0 880900 -406.99071 -406.99071 0.016817449 0.015437493 0.018752288 0.016262566 -406.99071 0 880999 -406.99071 -406.99071 7.121449e-05 0.00027144395 0.00038680505 -0.00044460553 -406.99071 0 Loop time of 0.219596 on 1 procs for 486 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.987899438 -406.990706508 -406.990706508 Force two-norm initial, final = 0.798698 7.02779e-07 Force max component initial, final = 0.664294 3.81274e-07 Final line search alpha, max atom move = 1 3.81274e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17144 | 0.17144 | 0.17144 | 0.0 | 78.07 Neigh | 0.014294 | 0.014294 | 0.014294 | 0.0 | 6.51 Comm | 0.0089321 | 0.0089321 | 0.0089321 | 0.0 | 4.07 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.16 Other | | 0.02451 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880999 -407.09386 -407.09386 29.195762 713.73241 122.58506 -748.73019 -407.09386 0 881000 -407.09417 -407.09417 -38.146476 11.76388 -137.43571 11.232402 -407.09417 0 881100 -407.09657 -407.09657 -6.4761487 -19.532133 -2.5226284 2.6263151 -407.09657 0 881200 -407.0966 -407.0966 3.4372322 6.5475586 -0.078427458 3.8425656 -407.0966 0 881300 -407.09661 -407.09661 2.0290646 1.702507 3.618311 0.76637591 -407.09661 0 881400 -407.09661 -407.09661 0.36834074 0.42805582 0.08996617 0.58700022 -407.09661 0 881500 -407.09661 -407.09661 -0.050582553 -0.049914309 -0.045919545 -0.055913804 -407.09661 0 881532 -407.09661 -407.09661 -0.0044566754 0.0010590996 -0.012501141 -0.0019279846 -407.09661 0 Loop time of 0.249549 on 1 procs for 533 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.093861284 -407.09660518 -407.09660518 Force two-norm initial, final = 0.914793 1.28656e-05 Force max component initial, final = 0.641853 1.07167e-05 Final line search alpha, max atom move = 1 1.07167e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18969 | 0.18969 | 0.18969 | 0.0 | 76.01 Neigh | 0.021985 | 0.021985 | 0.021985 | 0.0 | 8.81 Comm | 0.010351 | 0.010351 | 0.010351 | 0.0 | 4.15 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.16 Other | | 0.02702 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881532 -407.21857 -407.21857 233.77942 1115.9598 198.35197 -612.97352 -407.21857 0 881600 -407.22065 -407.22065 -12.141812 -19.56621 -12.818849 -4.0403777 -407.22065 0 881700 -407.2207 -407.2207 1.4821967 2.1544024 0.82522437 1.4669632 -407.2207 0 881800 -407.22071 -407.22071 1.1028689 1.6229279 2.4098527 -0.72417412 -407.22071 0 881900 -407.22071 -407.22071 -1.5003181 -2.7311966 0.019381269 -1.789139 -407.22071 0 882000 -407.22071 -407.22071 0.0023610857 0.00238427 0.0020888288 0.0026101583 -407.22071 0 882100 -407.22071 -407.22071 -1.0442964e-05 -1.1568636e-05 -5.3177136e-06 -1.4442541e-05 -407.22071 0 882200 -407.22071 -407.22071 1.4147293e-08 2.9052692e-08 -4.5955386e-08 5.9344573e-08 -407.22071 0 882251 -407.22071 -407.22071 4.5253398e-09 1.2978657e-08 2.6286788e-08 -2.5689426e-08 -407.22071 0 Loop time of 0.318227 on 1 procs for 719 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.218571915 -407.220708576 -407.220708576 Force two-norm initial, final = 1.11702 9.24429e-11 Force max component initial, final = 0.956581 2.25374e-11 Final line search alpha, max atom move = 1 2.25374e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24682 | 0.24682 | 0.24682 | 0.0 | 77.56 Neigh | 0.020269 | 0.020269 | 0.020269 | 0.0 | 6.37 Comm | 0.013365 | 0.013365 | 0.013365 | 0.0 | 4.20 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.04 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.18 Other | | 0.03705 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882251 -407.35503 -407.35503 527.27174 1660.0156 284.57459 -362.77497 -407.35503 0 882300 -407.35638 -407.35638 1.4203437 1.8088763 4.1908923 -1.7387375 -407.35638 0 882400 -407.35642 -407.35642 -5.3767586 -10.457751 -4.2524716 -1.4200533 -407.35642 0 882500 -407.35643 -407.35643 -1.5193622 -2.0082344 -2.4789799 -0.070872399 -407.35643 0 882600 -407.35643 -407.35643 0.0067471817 -0.17211435 0.3103162 -0.11796031 -407.35643 0 882665 -407.35643 -407.35643 -0.0067356509 -0.0095005969 -0.017134041 0.0064276848 -407.35643 0 Loop time of 0.190727 on 1 procs for 414 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.355030936 -407.356425628 -407.356425628 Force two-norm initial, final = 1.48074 2.16334e-05 Force max component initial, final = 1.42305 1.4696e-05 Final line search alpha, max atom move = 1 1.4696e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14662 | 0.14662 | 0.14662 | 0.0 | 76.88 Neigh | 0.013616 | 0.013616 | 0.013616 | 0.0 | 7.14 Comm | 0.0080588 | 0.0080588 | 0.0080588 | 0.0 | 4.23 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.04 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.17 Other | | 0.02203 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882665 -407.49514 -407.49514 792.50804 2131.7244 345.60992 -99.81015 -407.49514 0 882700 -407.4963 -407.4963 -3.2469464 -0.3529594 -18.102123 8.7142433 -407.4963 0 882800 -407.49632 -407.49632 0.79383441 1.0307064 1.0036535 0.34714334 -407.49632 0 882900 -407.49632 -407.49632 -0.48209409 -0.98385332 -1.9178247 1.4553957 -407.49632 0 883000 -407.49632 -407.49632 -0.070229743 -0.36762368 0.13323163 0.023702815 -407.49632 0 883100 -407.49632 -407.49632 -0.0046647981 -0.01222233 0.0081833371 -0.0099554018 -407.49632 0 883200 -407.49632 -407.49632 -1.7397677e-06 4.8603526e-05 -2.53327e-05 -2.8490129e-05 -407.49632 0 883300 -407.49632 -407.49632 9.1926757e-08 2.3348487e-07 5.9203776e-08 -1.6908374e-08 -407.49632 0 883400 -407.49632 -407.49632 1.9707955e-09 3.5830121e-09 -2.8418889e-09 5.1712633e-09 -407.49632 0 883476 -407.49632 -407.49632 -5.1868314e-10 -1.5343936e-09 -9.5708737e-10 9.3543151e-10 -407.49632 0 Loop time of 0.349467 on 1 procs for 811 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.495144904 -407.496318375 -407.496318375 Force two-norm initial, final = 1.85442 2.34257e-12 Force max component initial, final = 1.82802 1.31497e-12 Final line search alpha, max atom move = 1 1.31497e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28201 | 0.28201 | 0.28201 | 0.0 | 80.70 Neigh | 0.010607 | 0.010607 | 0.010607 | 0.0 | 3.04 Comm | 0.014019 | 0.014019 | 0.014019 | 0.0 | 4.01 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.04 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.19 Other | | 0.04201 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883476 -407.6305 -407.6305 604.95912 1692.3767 307.85189 -185.35125 -407.6305 0 883500 -407.63153 -407.63153 -8.0587298 -16.894084 -16.333281 9.0511761 -407.63153 0 883600 -407.63158 -407.63158 -2.618098 -4.5191047 -0.9676329 -2.3675565 -407.63158 0 883700 -407.63159 -407.63159 -1.6166611 -3.1538971 -0.80218872 -0.89389751 -407.63159 0 883800 -407.63159 -407.63159 -0.12777727 -0.91297462 -0.18828632 0.71792912 -407.63159 0 883900 -407.63159 -407.63159 -0.00012832631 -0.00022221664 -0.00011491167 -4.7850636e-05 -407.63159 0 884000 -407.63159 -407.63159 -1.4947963e-05 0.00011998983 -0.00017057876 5.7450387e-06 -407.63159 0 884100 -407.63159 -407.63159 -9.8583596e-07 7.4973763e-08 -4.6889753e-06 1.6564937e-06 -407.63159 0 884161 -407.63159 -407.63159 3.4608163e-08 -1.4641579e-07 8.2352534e-08 1.6788775e-07 -407.63159 0 Loop time of 0.304848 on 1 procs for 685 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 = -407.630503575 -407.631587958 -407.631587958 Force two-norm initial, final = 1.48629 3.2591e-10 Force max component initial, final = 1.45205 1.44156e-10 Final line search alpha, max atom move = 1 1.44156e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24278 | 0.24278 | 0.24278 | 0.0 | 79.64 Neigh | 0.014186 | 0.014186 | 0.014186 | 0.0 | 4.65 Comm | 0.012269 | 0.012269 | 0.012269 | 0.0 | 4.02 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.04 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.17 Other | | 0.03497 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884161 -407.75228 -407.75228 -188.5348 20.890838 182.95001 -769.44525 -407.75228 0 884200 -407.75644 -407.75644 -29.401897 -36.641092 -14.166353 -37.398244 -407.75644 0 884300 -407.7566 -407.7566 -2.1861184 1.5694763 0.73295259 -8.8607841 -407.7566 0 884400 -407.75664 -407.75664 -0.44958006 -0.11566929 0.16740498 -1.4004759 -407.75664 0 884500 -407.75665 -407.75665 -0.17995912 0.49786009 0.50246356 -1.540201 -407.75665 0 884600 -407.75665 -407.75665 0.18679918 0.7676578 -0.44232059 0.23506032 -407.75665 0 884700 -407.75665 -407.75665 0.19820887 0.24310504 0.22606747 0.12545409 -407.75665 0 884800 -407.75665 -407.75665 -0.052371095 -0.03487227 0.024096263 -0.14633728 -407.75665 0 884900 -407.75665 -407.75665 0.013294521 -0.018332546 0.023016221 0.035199888 -407.75665 0 885000 -407.75665 -407.75665 -0.01345534 0.0099399527 -0.0059450546 -0.044360917 -407.75665 0 885100 -407.75665 -407.75665 -0.0016602209 -0.0044688604 0.0013553546 -0.0018671568 -407.75665 0 885200 -407.75665 -407.75665 0.00089602146 0.0066401655 0.00069075797 -0.0046428591 -407.75665 0 885300 -407.75665 -407.75665 -0.00037062682 -0.00018265961 -0.0013164997 0.00038727881 -407.75665 0 885400 -407.75665 -407.75665 -0.00019095186 -0.00010624411 -0.00040404563 -6.256584e-05 -407.75665 0 885449 -407.75665 -407.75665 6.455641e-05 6.099729e-05 -4.8336551e-06 0.0001375056 -407.75665 0 Loop time of 0.570191 on 1 procs for 1288 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.752277272 -407.756649311 -407.756649311 Force two-norm initial, final = 0.722855 1.63028e-07 Force max component initial, final = 0.660454 1.18055e-07 Final line search alpha, max atom move = 1 1.18055e-07 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45663 | 0.45663 | 0.45663 | 0.0 | 80.08 Neigh | 0.024209 | 0.024209 | 0.024209 | 0.0 | 4.25 Comm | 0.022583 | 0.022583 | 0.022583 | 0.0 | 3.96 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.04 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.17 Other | | 0.06559 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885449 -407.86268 -407.86268 -885.40596 -1508.0884 115.49968 -1263.6292 -407.86268 0 885500 -407.87106 -407.87106 6.7966895 19.427688 2.8699356 -1.9075551 -407.87106 0 885600 -407.87138 -407.87138 -0.046851493 0.18188806 -0.48677806 0.16433552 -407.87138 0 885700 -407.87138 -407.87138 -3.0016842 -4.2597161 4.8262996 -9.5716359 -407.87138 0 885800 -407.87138 -407.87138 0.040006751 0.092201979 -0.017117045 0.044935319 -407.87138 0 885900 -407.87138 -407.87138 -0.000809391 -0.0015379673 0.00094300317 -0.0018332089 -407.87138 0 885940 -407.87138 -407.87138 0.0010553226 -0.00075271549 0.010635888 -0.006717205 -407.87138 0 Loop time of 0.2283 on 1 procs for 491 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.862679563 -407.871384839 -407.871384839 Force two-norm initial, final = 1.72731 1.1063e-05 Force max component initial, final = 1.29426 9.1181e-06 Final line search alpha, max atom move = 1 9.1181e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1689 | 0.1689 | 0.1689 | 0.0 | 73.98 Neigh | 0.024116 | 0.024116 | 0.024116 | 0.0 | 10.56 Comm | 0.0098383 | 0.0098383 | 0.0098383 | 0.0 | 4.31 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.16 Other | | 0.02502 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 97 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885940 -407.96066 -407.96066 -962.44908 -1833.2793 170.12358 -1224.1915 -407.96066 0 886000 -407.96865 -407.96865 25.609097 87.521902 41.162334 -51.856944 -407.96865 0 886100 -407.96889 -407.96889 -4.3559078 -4.9342005 9.7083799 -17.841903 -407.96889 0 886200 -407.9689 -407.9689 0.79035241 4.6995307 -1.595854 -0.73261951 -407.9689 0 886300 -407.9689 -407.9689 0.85738796 0.84761113 0.81101216 0.91354059 -407.9689 0 886400 -407.9689 -407.9689 0.19785236 0.19405295 0.13651031 0.26299384 -407.9689 0 886500 -407.9689 -407.9689 0.30314726 0.40266028 0.14778445 0.35899703 -407.9689 0 886600 -407.9689 -407.9689 0.2381492 0.41041129 0.18660834 0.11742797 -407.9689 0 886700 -407.9689 -407.9689 0.018867743 0.018201128 0.024606831 0.013795271 -407.9689 0 886800 -407.9689 -407.9689 0.0057456319 -0.0035207676 0.016540314 0.0042173494 -407.9689 0 886900 -407.9689 -407.9689 0.00038408419 -0.0007418479 0.00248784 -0.00059373951 -407.9689 0 887000 -407.9689 -407.9689 1.578001e-06 2.3465385e-05 2.3283833e-05 -4.2015215e-05 -407.9689 0 887094 -407.9689 -407.9689 -3.7651532e-08 4.8510332e-08 -4.1105772e-07 2.4959279e-07 -407.9689 0 Loop time of 0.505988 on 1 procs for 1154 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.960664195 -407.968901935 -407.968901935 Force two-norm initial, final = 1.92708 4.19239e-10 Force max component initial, final = 1.57235 3.52136e-10 Final line search alpha, max atom move = 1 3.52136e-10 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39858 | 0.39858 | 0.39858 | 0.0 | 78.77 Neigh | 0.025623 | 0.025623 | 0.025623 | 0.0 | 5.06 Comm | 0.020884 | 0.020884 | 0.020884 | 0.0 | 4.13 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.18 Other | | 0.05983 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887094 -408.03232 -408.03232 -733.99013 -1563.3014 280.50209 -919.17107 -408.03232 0 887100 -408.03598 -408.03598 512.99434 302.37614 326.11505 910.49184 -408.03598 0 887200 -408.03723 -408.03723 3.5803648 2.9161773 -4.2506024 12.075519 -408.03723 0 887300 -408.03725 -408.03725 0.87397559 0.92121806 0.44508072 1.255628 -408.03725 0 887400 -408.03725 -408.03725 -1.7033235 -1.1809855 -1.8644046 -2.0645802 -408.03725 0 887500 -408.03725 -408.03725 -0.03841793 -0.015523495 0.0030882649 -0.10281856 -408.03725 0 887600 -408.03725 -408.03725 -0.014748106 -0.05841141 -0.0052072401 0.019374331 -408.03725 0 887608 -408.03725 -408.03725 -0.023819772 -0.050443309 0.068326715 -0.089342722 -408.03725 0 Loop time of 0.250764 on 1 procs for 514 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.032320008 -408.037249041 -408.037249041 Force two-norm initial, final = 1.59451 0.000108898 Force max component initial, final = 1.33996 7.65614e-05 Final line search alpha, max atom move = 1 7.65614e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18563 | 0.18563 | 0.18563 | 0.0 | 74.02 Neigh | 0.025122 | 0.025122 | 0.025122 | 0.0 | 10.02 Comm | 0.010932 | 0.010932 | 0.010932 | 0.0 | 4.36 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.16 Other | | 0.02858 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887608 -408.07072 -408.07072 -371.74334 -1058.0533 417.46286 -474.6396 -408.07072 0 887700 -408.07253 -408.07253 18.102453 0.91385218 32.450945 20.942561 -408.07253 0 887800 -408.07254 -408.07254 -1.2320148 -0.11715336 -1.6716257 -1.9072653 -408.07254 0 887900 -408.07254 -408.07254 0.24724497 1.1627341 0.4313907 -0.85238989 -408.07254 0 888000 -408.07254 -408.07254 0.1595856 0.22176484 0.16308961 0.09390234 -408.07254 0 888100 -408.07254 -408.07254 0.099750447 0.19474423 0.050522738 0.053984375 -408.07254 0 888200 -408.07254 -408.07254 0.24908125 -0.058207074 0.55123072 0.25422012 -408.07254 0 888300 -408.07254 -408.07254 0.26288116 0.4326517 -0.12713258 0.48312437 -408.07254 0 888400 -408.07254 -408.07254 -0.0017097085 0.035007176 -0.050894274 0.010757972 -408.07254 0 888500 -408.07254 -408.07254 -0.0011374158 -0.0014786593 -0.0018867644 -4.6823794e-05 -408.07254 0 888600 -408.07254 -408.07254 -5.1795746e-06 -3.5979779e-06 -4.2532406e-06 -7.6875054e-06 -408.07254 0 888630 -408.07254 -408.07254 -7.1290088e-08 1.2366497e-06 -1.0419951e-06 -4.0852491e-07 -408.07254 0 Loop time of 0.429574 on 1 procs for 1022 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.070717456 -408.072544221 -408.072544221 Force two-norm initial, final = 1.06649 1.86133e-09 Force max component initial, final = 0.906471 1.05991e-09 Final line search alpha, max atom move = 1 1.05991e-09 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34196 | 0.34196 | 0.34196 | 0.0 | 79.60 Neigh | 0.01743 | 0.01743 | 0.01743 | 0.0 | 4.06 Comm | 0.017543 | 0.017543 | 0.017543 | 0.0 | 4.08 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.04 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.17 Other | | 0.05175 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888630 -408.07646 -408.07646 15.000081 -534.34546 567.88821 11.457491 -408.07646 0 888700 -408.077 -408.077 -3.3664353 5.6713658 -5.647913 -10.122759 -408.077 0 888800 -408.07702 -408.07702 -0.87545221 -2.8454035 -0.96083015 1.1798771 -408.07702 0 888900 -408.07702 -408.07702 -0.25320856 -0.24489922 -0.30081591 -0.21391056 -408.07702 0 889000 -408.07702 -408.07702 0.0032718611 -0.0047189819 -0.020801707 0.035336272 -408.07702 0 889100 -408.07702 -408.07702 0.0099259394 0.0082050163 -0.0020612377 0.02363404 -408.07702 0 889200 -408.07702 -408.07702 2.4915736e-05 -7.3137982e-05 6.8543965e-05 7.9341225e-05 -408.07702 0 889270 -408.07702 -408.07702 -1.188667e-06 -1.0722397e-06 -2.0370996e-06 -4.5666162e-07 -408.07702 0 Loop time of 0.274117 on 1 procs for 640 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.076456522 -408.077019358 -408.077019358 Force two-norm initial, final = 0.672134 3.39904e-09 Force max component initial, final = 0.486419 1.74411e-09 Final line search alpha, max atom move = 1 1.74411e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21395 | 0.21395 | 0.21395 | 0.0 | 78.05 Neigh | 0.015902 | 0.015902 | 0.015902 | 0.0 | 5.80 Comm | 0.01149 | 0.01149 | 0.01149 | 0.0 | 4.19 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.17 Other | | 0.03223 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889270 -408.05453 -408.05453 282.9455 -218.84885 699.74129 367.94406 -408.05453 0 889300 -408.05529 -408.05529 1.8709047 4.7092682 -7.5749157 8.4783615 -408.05529 0 889400 -408.05534 -408.05534 11.604424 4.0241914 -2.8098756 33.598955 -408.05534 0 889500 -408.05535 -408.05535 0.11146167 1.4329039 -0.38416995 -0.71434894 -408.05535 0 889600 -408.05535 -408.05535 -0.01316922 -0.36339445 0.047163898 0.27672289 -408.05535 0 889700 -408.05535 -408.05535 0.018022375 0.021386324 -0.070592535 0.10327334 -408.05535 0 889743 -408.05535 -408.05535 0.0099242644 -0.00090449813 0.0035765549 0.027100736 -408.05535 0 Loop time of 0.193917 on 1 procs for 473 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.054530868 -408.055347116 -408.055347116 Force two-norm initial, final = 0.710487 3.98442e-05 Force max component initial, final = 0.59937 2.32155e-05 Final line search alpha, max atom move = 1 2.32155e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15155 | 0.15155 | 0.15155 | 0.0 | 78.15 Neigh | 0.0098047 | 0.0098047 | 0.0098047 | 0.0 | 5.06 Comm | 0.0082963 | 0.0082963 | 0.0082963 | 0.0 | 4.28 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.04 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.18 Other | | 0.02383 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889743 -408.01042 -408.01042 425.11077 -105.0053 818.88712 561.45048 -408.01042 0 889800 -408.01186 -408.01186 20.669445 25.197912 -16.760407 53.570829 -408.01186 0 889900 -408.01189 -408.01189 -0.67851566 -1.4915905 2.9883949 -3.5323513 -408.01189 0 890000 -408.01189 -408.01189 0.94464097 6.7446137 -1.7870328 -2.1236579 -408.01189 0 890100 -408.01189 -408.01189 -0.065858532 -0.95464028 0.26813748 0.4889272 -408.01189 0 890200 -408.01189 -408.01189 0.12003739 0.18263097 -0.016047708 0.1935289 -408.01189 0 890300 -408.01189 -408.01189 -0.0018768418 0.082803987 -0.028294704 -0.060139809 -408.01189 0 890400 -408.01189 -408.01189 0.001963142 0.043446655 -0.049569 0.012011772 -408.01189 0 890500 -408.01189 -408.01189 0.02333802 0.03721403 0.010065994 0.022734035 -408.01189 0 890600 -408.01189 -408.01189 0.0030633164 -0.0052368355 0.0064265167 0.0080002679 -408.01189 0 890700 -408.01189 -408.01189 0.00010721859 0.00010692309 6.1008493e-05 0.00015372419 -408.01189 0 890800 -408.01189 -408.01189 1.5928645e-05 1.6193483e-05 1.4928896e-05 1.6663555e-05 -408.01189 0 890855 -408.01189 -408.01189 6.5448901e-09 -5.4821966e-08 -3.8606715e-08 1.1306335e-07 -408.01189 0 Loop time of 0.450319 on 1 procs for 1112 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.010423259 -408.011893164 -408.011893164 Force two-norm initial, final = 0.868092 1.71169e-10 Force max component initial, final = 0.701557 9.6876e-11 Final line search alpha, max atom move = 1 9.6876e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36133 | 0.36133 | 0.36133 | 0.0 | 80.24 Neigh | 0.011344 | 0.011344 | 0.011344 | 0.0 | 2.52 Comm | 0.019235 | 0.019235 | 0.019235 | 0.0 | 4.27 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.04 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.19 Other | | 0.05739 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890855 -407.94837 -407.94837 563.66172 -1.7818821 954.3425 738.42454 -407.94837 0 890900 -407.95058 -407.95058 0.31315241 -13.282706 10.403839 3.8183241 -407.95058 0 891000 -407.95067 -407.95067 1.7909135 1.8078488 1.3383884 2.2265033 -407.95067 0 891100 -407.95067 -407.95067 0.099610219 0.095991081 0.10838399 0.094455584 -407.95067 0 891200 -407.95067 -407.95067 -0.010364924 0.17394103 0.0010599176 -0.20609572 -407.95067 0 891227 -407.95067 -407.95067 -0.00057634626 0.00021629678 -0.0012732264 -0.00067210915 -407.95067 0 Loop time of 0.17319 on 1 procs for 372 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.948374559 -407.950667016 -407.950667016 Force two-norm initial, final = 1.05068 1.01127e-05 Force max component initial, final = 0.817829 1.94034e-06 Final line search alpha, max atom move = 1 1.94034e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12903 | 0.12903 | 0.12903 | 0.0 | 74.50 Neigh | 0.015256 | 0.015256 | 0.015256 | 0.0 | 8.81 Comm | 0.0077949 | 0.0077949 | 0.0077949 | 0.0 | 4.50 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.04 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.17 Other | | 0.02074 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891227 -407.87515 -407.87515 601.55815 16.603881 987.89143 800.17913 -407.87515 0 891300 -407.87775 -407.87775 -7.5050086 -4.1459779 0.46607234 -18.83512 -407.87775 0 891400 -407.8778 -407.8778 0.2798746 -0.21153665 -0.55602863 1.6071891 -407.8778 0 891500 -407.8778 -407.8778 -0.21936393 0.19405522 0.17590934 -1.0280563 -407.8778 0 891600 -407.8778 -407.8778 -0.10768135 -0.20796646 0.28410824 -0.39918585 -407.8778 0 891700 -407.8778 -407.8778 -0.03445935 -0.047755786 -0.012276115 -0.043346149 -407.8778 0 891800 -407.8778 -407.8778 -0.0010038929 -0.0012739804 -0.0010311094 -0.00070658887 -407.8778 0 891900 -407.8778 -407.8778 -7.9079008e-05 0.00016324402 -0.00019651701 -0.00020396403 -407.8778 0 891999 -407.8778 -407.8778 -1.472689e-08 -1.1030866e-08 -1.4708491e-08 -1.8441312e-08 -407.8778 0 Loop time of 0.36325 on 1 procs for 772 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.875145464 -407.877801746 -407.877801746 Force two-norm initial, final = 1.10742 3.26356e-11 Force max component initial, final = 0.846887 1.58124e-11 Final line search alpha, max atom move = 1 1.58124e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27797 | 0.27797 | 0.27797 | 0.0 | 76.52 Neigh | 0.022059 | 0.022059 | 0.022059 | 0.0 | 6.07 Comm | 0.015908 | 0.015908 | 0.015908 | 0.0 | 4.38 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.04 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.18 Other | | 0.04651 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891999 -407.8013 -407.8013 516.11754 -58.698038 877.96488 729.08578 -407.8013 0 892000 -407.80148 -407.80148 -264.86953 -576.4767 -3.7273117 -214.40459 -407.80148 0 892100 -407.80356 -407.80356 -12.922941 -5.8328356 -29.559289 -3.3766986 -407.80356 0 892200 -407.8036 -407.8036 -0.77672046 -2.2444733 0.43530455 -0.52099261 -407.8036 0 892300 -407.8036 -407.8036 0.61903708 -0.33538049 0.46042884 1.7320629 -407.8036 0 892400 -407.8036 -407.8036 0.00067467316 0.0039518064 -0.0028547606 0.00092697362 -407.8036 0 892485 -407.8036 -407.8036 0.023438831 0.01467049 0.057342697 -0.0016966949 -407.8036 0 Loop time of 0.243842 on 1 procs for 486 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.801296983 -407.803596318 -407.803596318 Force two-norm initial, final = 0.995258 5.08383e-05 Force max component initial, final = 0.75296 4.91777e-05 Final line search alpha, max atom move = 1 4.91777e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18085 | 0.18085 | 0.18085 | 0.0 | 74.17 Neigh | 0.02126 | 0.02126 | 0.02126 | 0.0 | 8.72 Comm | 0.010947 | 0.010947 | 0.010947 | 0.0 | 4.49 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.05 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.19 Other | | 0.03021 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892485 -407.73915 -407.73915 433.14487 -73.613708 745.87273 627.1756 -407.73915 0 892500 -407.74061 -407.74061 -5.7945462 -17.197189 -13.89439 13.707941 -407.74061 0 892600 -407.74091 -407.74091 1.5462021 1.5979498 1.5659866 1.4746699 -407.74091 0 892700 -407.74091 -407.74091 -1.2785656 -1.5125724 -2.8626231 0.53949876 -407.74091 0 892800 -407.74091 -407.74091 -0.57108671 0.23541626 -0.73839759 -1.2102788 -407.74091 0 892900 -407.74091 -407.74091 0.017739919 -0.056920118 0.05264798 0.057491895 -407.74091 0 893000 -407.74091 -407.74091 0.090921293 0.11849633 0.17499201 -0.020724466 -407.74091 0 893100 -407.74091 -407.74091 -0.012973847 -0.0088097229 -0.01558492 -0.014526898 -407.74091 0 893182 -407.74091 -407.74091 0.0020906986 0.0040420241 0.0032214765 -0.00099140476 -407.74091 0 Loop time of 0.332592 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.739150204 -407.740911111 -407.740911111 Force two-norm initial, final = 0.8506 4.63516e-06 Force max component initial, final = 0.639926 3.46972e-06 Final line search alpha, max atom move = 1 3.46972e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24872 | 0.24872 | 0.24872 | 0.0 | 74.78 Neigh | 0.026539 | 0.026539 | 0.026539 | 0.0 | 7.98 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 4.46 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.17 Other | | 0.0418 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893182 -407.69887 -407.69887 363.38928 -1.9444119 580.23803 511.87423 -407.69887 0 893200 -407.69983 -407.69983 55.899348 -24.897627 19.798375 172.7973 -407.69983 0 893300 -407.70003 -407.70003 -7.1777816 11.248822 -11.565392 -21.216775 -407.70003 0 893400 -407.70004 -407.70004 1.0464476 1.6998853 -0.28517602 1.7246334 -407.70004 0 893500 -407.70004 -407.70004 -0.28519873 -0.176215 -0.31332334 -0.36605785 -407.70004 0 893600 -407.70004 -407.70004 -0.011018666 -0.0087337803 -0.014791754 -0.0095304632 -407.70004 0 893700 -407.70004 -407.70004 -0.00033977784 0.00023707325 -0.00081099556 -0.00044541121 -407.70004 0 893733 -407.70004 -407.70004 0.00032460154 0.00016863005 0.00040328403 0.00040189054 -407.70004 0 Loop time of 0.262405 on 1 procs for 551 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.698867076 -407.700037166 -407.700037166 Force two-norm initial, final = 0.673392 5.10824e-07 Force max component initial, final = 0.498 3.46151e-07 Final line search alpha, max atom move = 1 3.46151e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19919 | 0.19919 | 0.19919 | 0.0 | 75.91 Neigh | 0.017193 | 0.017193 | 0.017193 | 0.0 | 6.55 Comm | 0.011675 | 0.011675 | 0.011675 | 0.0 | 4.45 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.20 Other | | 0.0337 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893733 -407.68515 -407.68515 193.02078 30.055138 246.4079 302.5993 -407.68515 0 893800 -407.68561 -407.68561 4.019483 8.1024803 -1.1729768 5.1289456 -407.68561 0 893900 -407.68563 -407.68563 -4.3299692 -2.9236713 -8.824812 -1.2414242 -407.68563 0 894000 -407.68564 -407.68564 0.55680114 1.7934608 0.72069201 -0.84374942 -407.68564 0 894100 -407.68564 -407.68564 -0.00042728518 -0.083958031 0.070509731 0.012166444 -407.68564 0 894200 -407.68564 -407.68564 0.0038597569 -0.0059707449 -0.010886572 0.028436588 -407.68564 0 894286 -407.68564 -407.68564 0.0090295232 0.0073193598 0.0076018262 0.012167384 -407.68564 0 Loop time of 0.244843 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.685145038 -407.685636206 -407.685636206 Force two-norm initial, final = 0.343471 1.39379e-05 Force max component initial, final = 0.259794 1.04469e-05 Final line search alpha, max atom move = 1 1.04469e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18447 | 0.18447 | 0.18447 | 0.0 | 75.34 Neigh | 0.017392 | 0.017392 | 0.017392 | 0.0 | 7.10 Comm | 0.011142 | 0.011142 | 0.011142 | 0.0 | 4.55 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.19 Other | | 0.0313 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894286 -407.69752 -407.69752 -88.35704 -31.22093 -234.02894 0.17875258 -407.69752 0 894300 -407.69773 -407.69773 8.7548413 28.803228 -24.735773 22.19707 -407.69773 0 894400 -407.69775 -407.69775 -0.59373453 -0.77502914 -1.8457717 0.83959721 -407.69775 0 894500 -407.69775 -407.69775 -6.2146324 2.0004608 -9.838412 -10.805946 -407.69775 0 894600 -407.69776 -407.69776 0.46232644 0.93360865 0.090351986 0.36301869 -407.69776 0 894650 -407.69776 -407.69776 0.00012821614 0.021706264 0.0097782119 -0.031099827 -407.69776 0 Loop time of 0.158396 on 1 procs for 364 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 = -407.697520725 -407.697755368 -407.697755368 Force two-norm initial, final = 0.210439 4.75942e-05 Force max component initial, final = 0.200956 2.67017e-05 Final line search alpha, max atom move = 1 2.67017e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12011 | 0.12011 | 0.12011 | 0.0 | 75.83 Neigh | 0.012161 | 0.012161 | 0.012161 | 0.0 | 7.68 Comm | 0.0069363 | 0.0069363 | 0.0069363 | 0.0 | 4.38 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.04 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.18 Other | | 0.01885 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894650 -407.73479 -407.73479 -285.52451 -39.683576 -590.02735 -226.86261 -407.73479 0 894700 -407.73545 -407.73545 2.0082096 3.5530011 -0.76489206 3.2365199 -407.73545 0 894800 -407.73546 -407.73546 -0.35398642 -0.11412224 -0.47609868 -0.47173834 -407.73546 0 894900 -407.73546 -407.73546 0.098321026 0.19471712 0.071685821 0.028560132 -407.73546 0 895000 -407.73546 -407.73546 -0.00064090137 -0.0012344164 -0.00095665888 0.00026837119 -407.73546 0 895100 -407.73546 -407.73546 2.696074e-07 2.1463092e-07 2.4354942e-07 3.5064186e-07 -407.73546 0 895188 -407.73546 -407.73546 -1.7751611e-09 -6.5273507e-09 -7.960154e-09 9.1620213e-09 -407.73546 0 Loop time of 0.253996 on 1 procs for 538 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.734794687 -407.735460957 -407.735460957 Force two-norm initial, final = 0.552694 1.98192e-11 Force max component initial, final = 0.506604 7.86478e-12 Final line search alpha, max atom move = 1 7.86478e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20022 | 0.20022 | 0.20022 | 0.0 | 78.83 Neigh | 0.0083241 | 0.0083241 | 0.0083241 | 0.0 | 3.28 Comm | 0.010851 | 0.010851 | 0.010851 | 0.0 | 4.27 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.20 Other | | 0.034 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895188 -407.79234 -407.79234 -387.32287 -16.286681 -783.33655 -362.34539 -407.79234 0 895200 -407.79344 -407.79344 -146.43402 -138.76082 -113.04858 -187.49267 -407.79344 0 895300 -407.79352 -407.79352 1.269354 -0.0011943852 0.81938322 2.9898732 -407.79352 0 895400 -407.79352 -407.79352 0.31720356 -0.12321525 0.25430773 0.82051822 -407.79352 0 895500 -407.79352 -407.79352 0.10512076 0.10862552 0.21085851 -0.0041217468 -407.79352 0 895600 -407.79352 -407.79352 0.04754824 0.077784937 0.043949249 0.020910533 -407.79352 0 895700 -407.79352 -407.79352 -0.0001326721 -0.0003219449 -0.00022498601 0.00014891462 -407.79352 0 895800 -407.79352 -407.79352 -4.2066574e-06 1.2665087e-06 4.3202282e-07 -1.4318504e-05 -407.79352 0 895900 -407.79352 -407.79352 6.6721244e-07 9.1255719e-07 7.5124064e-07 3.3783948e-07 -407.79352 0 896000 -407.79352 -407.79352 9.1951059e-09 1.0882507e-08 8.48065e-09 8.222161e-09 -407.79352 0 896074 -407.79352 -407.79352 -5.9941305e-09 -4.1930795e-09 -1.1609298e-08 -2.1800141e-09 -407.79352 0 Loop time of 0.395894 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.792338065 -407.79352354 -407.79352354 Force two-norm initial, final = 0.7533 1.08247e-11 Force max component initial, final = 0.67242 9.96659e-12 Final line search alpha, max atom move = 1 9.96659e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31526 | 0.31526 | 0.31526 | 0.0 | 79.63 Neigh | 0.010159 | 0.010159 | 0.010159 | 0.0 | 2.57 Comm | 0.016812 | 0.016812 | 0.016812 | 0.0 | 4.25 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.04 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.19 Other | | 0.05274 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896074 -407.85971 -407.85971 -493.83946 -68.478533 -930.11707 -482.92279 -407.85971 0 896100 -407.86135 -407.86135 16.123425 35.540546 -14.373134 27.202861 -407.86135 0 896200 -407.8614 -407.8614 0.72661086 -0.11799201 0.34774894 1.9500756 -407.8614 0 896300 -407.8614 -407.8614 0.047048119 -0.22100493 0.40509587 -0.042946584 -407.8614 0 896400 -407.8614 -407.8614 -0.2170957 -0.31615858 -0.20854669 -0.12658183 -407.8614 0 896500 -407.8614 -407.8614 0.017436487 -0.015965411 0.025851732 0.042423141 -407.8614 0 896600 -407.8614 -407.8614 7.4117175e-06 -4.7583183e-05 9.6822061e-06 6.013613e-05 -407.8614 0 896615 -407.8614 -407.8614 -0.00010289924 -5.8308965e-05 0.0004817811 -0.00073216985 -407.8614 0 Loop time of 0.279942 on 1 procs for 541 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.859708074 -407.861398027 -407.861398027 Force two-norm initial, final = 0.916837 7.60756e-07 Force max component initial, final = 0.798181 6.28119e-07 Final line search alpha, max atom move = 1 6.28119e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20879 | 0.20879 | 0.20879 | 0.0 | 74.58 Neigh | 0.011793 | 0.011793 | 0.011793 | 0.0 | 4.21 Comm | 0.010772 | 0.010772 | 0.010772 | 0.0 | 3.85 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.16 Other | | 0.04803 | | | 17.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896615 -407.92481 -407.92481 -537.59082 -97.831435 -983.52174 -531.41927 -407.92481 0 896700 -407.92663 -407.92663 -0.90081183 -1.5302074 1.0763893 -2.2486173 -407.92663 0 896800 -407.92663 -407.92663 -0.14770522 -0.859846 1.1073692 -0.69063883 -407.92663 0 896900 -407.92663 -407.92663 -0.12774145 0.0070311945 -0.32943509 -0.06082046 -407.92663 0 897000 -407.92663 -407.92663 -0.03381826 0.020218903 -0.037744905 -0.083928778 -407.92663 0 897100 -407.92663 -407.92663 -6.2213386e-05 -5.8514362e-05 2.5801893e-05 -0.00015392769 -407.92663 0 897200 -407.92663 -407.92663 -3.5705711e-08 9.8823382e-08 -3.2402144e-07 1.1808092e-07 -407.92663 0 897300 -407.92663 -407.92663 1.69476e-08 2.0679183e-08 2.0895116e-10 2.9954667e-08 -407.92663 0 897387 -407.92663 -407.92663 2.2079851e-10 8.6835828e-09 1.8463826e-09 -9.8675698e-09 -407.92663 0 Loop time of 0.335255 on 1 procs for 772 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.924808681 -407.926634933 -407.926634933 Force two-norm initial, final = 0.979014 1.15802e-11 Force max component initial, final = 0.843727 8.46232e-12 Final line search alpha, max atom move = 1 8.46232e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26848 | 0.26848 | 0.26848 | 0.0 | 80.08 Neigh | 0.0093853 | 0.0093853 | 0.0093853 | 0.0 | 2.80 Comm | 0.013831 | 0.013831 | 0.013831 | 0.0 | 4.13 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.05 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.19 Other | | 0.04279 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897387 -407.97874 -407.97874 -459.65385 -19.284493 -892.4627 -467.21435 -407.97874 0 897400 -407.98009 -407.98009 -7.5830741 -51.340802 30.239349 -1.647769 -407.98009 0 897500 -407.98017 -407.98017 2.319624 2.9283408 1.4062169 2.6243143 -407.98017 0 897600 -407.98017 -407.98017 0.55329663 0.098956858 1.3625932 0.19833987 -407.98017 0 897700 -407.98017 -407.98017 0.50287678 0.69812526 -0.011850301 0.82235539 -407.98017 0 897800 -407.98017 -407.98017 0.27834305 -0.066414097 -0.31139513 1.2128384 -407.98017 0 897900 -407.98017 -407.98017 0.13087797 0.2766326 -0.25712082 0.37312214 -407.98017 0 898000 -407.98017 -407.98017 0.19908557 0.12941324 0.40886597 0.058977499 -407.98017 0 898100 -407.98017 -407.98017 -0.0060503785 0.0049939735 -0.023669645 0.0005245359 -407.98017 0 898200 -407.98017 -407.98017 -0.00035508206 -0.011969205 -0.00011587698 0.011019836 -407.98017 0 898300 -407.98017 -407.98017 -1.6931976e-05 -3.0279748e-05 -0.00011628165 9.5765474e-05 -407.98017 0 898302 -407.98017 -407.98017 2.4374232e-05 -8.0457979e-05 7.53289e-05 7.8251775e-05 -407.98017 0 Loop time of 0.393202 on 1 procs for 915 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.978744907 -407.980166527 -407.980166527 Force two-norm initial, final = 0.878167 1.169e-07 Force max component initial, final = 0.765348 6.89644e-08 Final line search alpha, max atom move = 1 6.89644e-08 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31815 | 0.31815 | 0.31815 | 0.0 | 80.91 Neigh | 0.008014 | 0.008014 | 0.008014 | 0.0 | 2.04 Comm | 0.016192 | 0.016192 | 0.016192 | 0.0 | 4.12 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.05 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.19 Other | | 0.04993 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 898302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898302 -408.0162 -408.0162 -334.06137 97.692437 -744.2493 -355.62723 -408.0162 0 898400 -408.01705 -408.01705 1.1420848 0.071600266 -0.92621144 4.2808657 -408.01705 0 898500 -408.01705 -408.01705 -0.35720411 -0.26957061 0.076565955 -0.87860768 -408.01705 0 898600 -408.01705 -408.01705 -0.053153556 -0.0028404138 -0.034571406 -0.12204885 -408.01705 0 898700 -408.01705 -408.01705 -0.025735101 -0.13889873 -0.039071794 0.10076522 -408.01705 0 898800 -408.01705 -408.01705 -0.033194639 -0.073741448 -0.019672406 -0.0061700632 -408.01705 0 898900 -408.01705 -408.01705 -0.054020445 -0.041053554 -0.087370344 -0.033637437 -408.01705 0 899000 -408.01705 -408.01705 -0.06814494 -0.070687678 -0.046768118 -0.086979023 -408.01705 0 899100 -408.01705 -408.01705 -0.001862869 -0.0029977559 -0.0010541165 -0.0015367347 -408.01705 0 899105 -408.01705 -408.01705 -0.00014641461 0.00024602213 0.00011671949 -0.00080198546 -408.01705 0 Loop time of 0.347357 on 1 procs for 803 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.016198535 -408.017050554 -408.017050554 Force two-norm initial, final = 0.721842 1.86585e-06 Force max component initial, final = 0.63806 6.87426e-07 Final line search alpha, max atom move = 1 6.87426e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28091 | 0.28091 | 0.28091 | 0.0 | 80.87 Neigh | 0.0094028 | 0.0094028 | 0.0094028 | 0.0 | 2.71 Comm | 0.014083 | 0.014083 | 0.014083 | 0.0 | 4.05 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.04 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.18 Other | | 0.0422 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 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 : 899105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899105 -408.0338 -408.0338 -220.74579 208.87768 -629.14028 -241.97476 -408.0338 0 899200 -408.03425 -408.03425 0.39401576 3.2609931 -2.47165 0.39270418 -408.03425 0 899300 -408.03425 -408.03425 0.16160806 -0.64818339 0.079145475 1.0538621 -408.03425 0 899400 -408.03425 -408.03425 0.0055639527 0.012661814 -0.0019485174 0.0059785617 -408.03425 0 899500 -408.03425 -408.03425 6.2503626e-05 0.00044537379 -0.00072127406 0.00046341116 -408.03425 0 899600 -408.03425 -408.03425 2.4138774e-08 1.1180479e-06 -9.8937381e-07 -5.6257778e-08 -408.03425 0 899622 -408.03425 -408.03425 -3.7166154e-08 -2.2381855e-08 -1.2425206e-07 3.5135449e-08 -408.03425 0 Loop time of 0.214506 on 1 procs for 517 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.033800381 -408.034252291 -408.034252291 Force two-norm initial, final = 0.60997 1.3698e-10 Force max component initial, final = 0.539261 1.06529e-10 Final line search alpha, max atom move = 1 1.06529e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17417 | 0.17417 | 0.17417 | 0.0 | 81.19 Neigh | 0.0045538 | 0.0045538 | 0.0045538 | 0.0 | 2.12 Comm | 0.0087044 | 0.0087044 | 0.0087044 | 0.0 | 4.06 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.05 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.17 Other | | 0.02661 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 899622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899622 -408.02913 -408.02913 -11.600995 504.25459 -514.79452 -24.263054 -408.02913 0 899700 -408.02946 -408.02946 -1.1340819 2.3744989 -2.7147204 -3.0620243 -408.02946 0 899800 -408.02946 -408.02946 -0.43587303 -0.35798801 -0.4236642 -0.52596687 -408.02946 0 899900 -408.02946 -408.02946 -0.012208501 0.062725097 0.023260514 -0.12261111 -408.02946 0 900000 -408.02946 -408.02946 0.14355376 0.074076419 0.28106142 0.075523443 -408.02946 0 900100 -408.02946 -408.02946 -4.8727367e-06 -0.000136104 0.00020712014 -8.563435e-05 -408.02946 0 900125 -408.02946 -408.02946 0.00023324711 0.0013720125 -0.0004308649 -0.00024140628 -408.02946 0 Loop time of 0.225529 on 1 procs for 503 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.02913471 -408.029459355 -408.029459355 Force two-norm initial, final = 0.620287 1.2675e-06 Force max component initial, final = 0.441188 1.17534e-06 Final line search alpha, max atom move = 1 1.17534e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18555 | 0.18555 | 0.18555 | 0.0 | 82.27 Neigh | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.64 Comm | 0.0091391 | 0.0091391 | 0.0091391 | 0.0 | 4.05 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.04 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.19 Other | | 0.02887 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 900125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900125 -407.9981 -407.9981 327.79846 1025.8463 -391.51397 349.06301 -407.9981 0 900200 -407.99934 -407.99934 -8.1921911 -12.864373 -1.1407731 -10.571427 -407.99934 0 900300 -407.99934 -407.99934 -0.075265719 -0.38452077 0.065215958 0.093507655 -407.99934 0 900400 -407.99935 -407.99935 0.37431719 0.33707889 0.40908424 0.37678845 -407.99935 0 900500 -407.99935 -407.99935 -0.2070148 -0.37710954 1.16374 -1.4076749 -407.99935 0 900600 -407.99935 -407.99935 -0.16486892 -0.10463018 -0.28276942 -0.10720717 -407.99935 0 900700 -407.99935 -407.99935 0.026733787 -0.03341503 0.00021995358 0.11339644 -407.99935 0 900800 -407.99935 -407.99935 -0.0092771223 -0.02922743 0.027454191 -0.026058127 -407.99935 0 900900 -407.99935 -407.99935 -0.0029691347 -0.0073104527 -0.0070115944 0.005414643 -407.99935 0 901000 -407.99935 -407.99935 -1.1065738e-05 -3.7419433e-05 -6.6602883e-05 7.0825102e-05 -407.99935 0 901100 -407.99935 -407.99935 -1.1622231e-06 -1.3737884e-06 -1.2278683e-06 -8.8501271e-07 -407.99935 0 901200 -407.99935 -407.99935 -2.1502951e-09 5.1333819e-09 -2.8212423e-08 1.6628156e-08 -407.99935 0 901230 -407.99935 -407.99935 1.9086961e-10 -1.2139689e-10 9.3484347e-11 6.0052137e-10 -407.99935 0 Loop time of 0.482992 on 1 procs for 1105 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.99809801 -407.99934546 -407.99934546 Force two-norm initial, final = 0.996755 2.33942e-12 Force max component initial, final = 0.879153 5.16712e-13 Final line search alpha, max atom move = 1 5.16712e-13 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39321 | 0.39321 | 0.39321 | 0.0 | 81.41 Neigh | 0.0084124 | 0.0084124 | 0.0084124 | 0.0 | 1.74 Comm | 0.019372 | 0.019372 | 0.019372 | 0.0 | 4.01 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.04 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.18 Other | | 0.06093 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 901230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901230 -407.93652 -407.93652 689.2912 1563.9363 -274.27098 778.20832 -407.93652 0 901300 -407.94019 -407.94019 4.6695638 -3.105556 7.9142084 9.2000391 -407.94019 0 901400 -407.94022 -407.94022 -0.3776508 -0.26571878 -0.47400506 -0.39322857 -407.94022 0 901500 -407.94022 -407.94022 -0.76477631 -0.22665659 -1.2702161 -0.79745621 -407.94022 0 901600 -407.94022 -407.94022 -0.67472932 -0.83218069 -0.85355863 -0.33844865 -407.94022 0 901700 -407.94022 -407.94022 -0.83047924 -1.0079665 -0.78453481 -0.69893644 -407.94022 0 901800 -407.94022 -407.94022 0.016246131 0.003247955 0.03583481 0.0096556271 -407.94022 0 901900 -407.94022 -407.94022 -0.013249701 -0.015095646 -0.025533427 0.00087997011 -407.94022 0 902000 -407.94022 -407.94022 -0.0015194176 -0.0022636005 -0.00075553884 -0.0015391136 -407.94022 0 902100 -407.94022 -407.94022 5.101363e-09 1.8423914e-07 -6.7352931e-08 -1.0158212e-07 -407.94022 0 902200 -407.94022 -407.94022 -9.8465272e-09 -3.4964747e-08 -6.9502484e-10 6.1201907e-09 -407.94022 0 902214 -407.94022 -407.94022 -4.1765409e-09 -3.2338141e-09 -1.2136069e-09 -8.0822017e-09 -407.94022 0 Loop time of 0.418611 on 1 procs for 984 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.936516736 -407.940223074 -407.940223074 Force two-norm initial, final = 1.53668 8.48313e-12 Force max component initial, final = 1.34053 6.92996e-12 Final line search alpha, max atom move = 1 6.92996e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33662 | 0.33662 | 0.33662 | 0.0 | 80.41 Neigh | 0.013634 | 0.013634 | 0.013634 | 0.0 | 3.26 Comm | 0.016881 | 0.016881 | 0.016881 | 0.0 | 4.03 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.04 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.17 Other | | 0.05061 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902214 -407.84629 -407.84629 900.55717 1791.5436 -176.73558 1086.8635 -407.84629 0 902300 -407.85273 -407.85273 -10.494815 21.573334 -25.72231 -27.335467 -407.85273 0 902400 -407.85276 -407.85276 -4.8712904 -8.85003 0.036895544 -5.8007369 -407.85276 0 902500 -407.85276 -407.85276 -0.20029133 -0.2956391 -0.17646757 -0.12876731 -407.85276 0 902600 -407.85276 -407.85276 -0.088195311 -0.11998505 -0.054536735 -0.09006415 -407.85276 0 902700 -407.85276 -407.85276 -0.023729707 -0.018470038 -0.024444658 -0.028274425 -407.85276 0 902800 -407.85276 -407.85276 7.3949162e-05 0.0037844374 -0.0026717861 -0.00089080378 -407.85276 0 902900 -407.85276 -407.85276 0.0016981505 0.0015898176 0.0013978936 0.0021067403 -407.85276 0 903000 -407.85276 -407.85276 1.4763196e-08 1.5513558e-07 -1.2671912e-07 1.5873124e-08 -407.85276 0 903100 -407.85276 -407.85276 8.0988028e-10 6.5285265e-11 3.3243723e-09 -9.6001671e-10 -407.85276 0 903120 -407.85276 -407.85276 1.1895062e-09 -2.874428e-10 3.1565005e-09 6.9946101e-10 -407.85276 0 Loop time of 0.407101 on 1 procs for 906 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.846294805 -407.852761747 -407.852761747 Force two-norm initial, final = 1.83426 3.84316e-12 Force max component initial, final = 1.53621 2.70943e-12 Final line search alpha, max atom move = 1 2.70943e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31684 | 0.31684 | 0.31684 | 0.0 | 77.83 Neigh | 0.0241 | 0.0241 | 0.0241 | 0.0 | 5.92 Comm | 0.017111 | 0.017111 | 0.017111 | 0.0 | 4.20 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.04 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.19 Other | | 0.04812 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903120 -407.73919 -407.73919 797.6055 1415.9713 -142.07971 1118.9249 -407.73919 0 903200 -407.74594 -407.74594 -0.33389662 -31.92008 -10.385679 41.304069 -407.74594 0 903300 -407.74598 -407.74598 -0.46235354 1.2290008 1.1659359 -3.7819972 -407.74598 0 903400 -407.74598 -407.74598 -0.044551397 -0.080571056 -0.038783207 -0.014299928 -407.74598 0 903500 -407.74598 -407.74598 -0.00015593551 -0.057057644 -0.032657453 0.08924729 -407.74598 0 903600 -407.74598 -407.74598 0.0011904154 -5.9138475e-05 0.0020566883 0.0015736963 -407.74598 0 903700 -407.74598 -407.74598 -2.8553023e-07 -2.2105084e-05 2.9411426e-05 -8.1629327e-06 -407.74598 0 903800 -407.74598 -407.74598 4.4144857e-07 8.1730591e-08 2.4243575e-07 1.0001794e-06 -407.74598 0 903900 -407.74598 -407.74598 -2.6739907e-08 -4.5660758e-08 -2.5759016e-08 -8.799947e-09 -407.74598 0 904000 -407.74598 -407.74598 2.6109554e-09 3.7294789e-09 -1.1854428e-09 5.2888303e-09 -407.74598 0 904046 -407.74598 -407.74598 1.7122526e-09 2.4205511e-10 2.9398735e-09 1.9548291e-09 -407.74598 0 Loop time of 0.429033 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.7391855 -407.74598498 -407.74598498 Force two-norm initial, final = 1.59054 3.26707e-12 Force max component initial, final = 1.21482 2.52455e-12 Final line search alpha, max atom move = 1 2.52455e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33844 | 0.33844 | 0.33844 | 0.0 | 78.88 Neigh | 0.020545 | 0.020545 | 0.020545 | 0.0 | 4.79 Comm | 0.017918 | 0.017918 | 0.017918 | 0.0 | 4.18 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.04 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.17 Other | | 0.05124 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 83 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 : 904046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904046 -407.62179 -407.62179 108.77579 -97.644795 -200.87183 624.84401 -407.62179 0 904100 -407.62496 -407.62496 13.362494 21.876331 3.1821052 15.029046 -407.62496 0 904200 -407.62503 -407.62503 -4.3134151 -4.8376137 -4.9274888 -3.1751427 -407.62503 0 904300 -407.62505 -407.62505 -1.1099734 -3.5149465 -2.5536173 2.7386435 -407.62505 0 904400 -407.62505 -407.62505 -0.41543534 -0.35106821 -0.39760507 -0.49763273 -407.62505 0 904500 -407.62505 -407.62505 -0.021176438 -0.012135258 -0.036413902 -0.014980154 -407.62505 0 904600 -407.62505 -407.62505 -0.0020531699 -0.001688296 -0.0015125983 -0.0029586153 -407.62505 0 904700 -407.62505 -407.62505 -0.00032064866 -0.00017988828 -9.2678095e-05 -0.0006893796 -407.62505 0 904800 -407.62505 -407.62505 -6.2752911e-06 -1.2907856e-05 -3.687841e-06 -2.2301765e-06 -407.62505 0 904900 -407.62505 -407.62505 7.8902341e-09 3.0383407e-08 1.4583581e-07 -1.5254852e-07 -407.62505 0 904951 -407.62505 -407.62505 2.4953461e-09 -2.4944105e-09 3.4277047e-09 6.5527439e-09 -407.62505 0 Loop time of 0.421759 on 1 procs for 905 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.621786768 -407.6250528 -407.6250528 Force two-norm initial, final = 0.618412 6.95165e-12 Force max component initial, final = 0.536361 5.62393e-12 Final line search alpha, max atom move = 1 5.62393e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33049 | 0.33049 | 0.33049 | 0.0 | 78.36 Neigh | 0.02417 | 0.02417 | 0.02417 | 0.0 | 5.73 Comm | 0.017385 | 0.017385 | 0.017385 | 0.0 | 4.12 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.04 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.17 Other | | 0.04883 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904951 -407.49034 -407.49034 -650.91682 -1705.8918 -304.98518 58.126476 -407.49034 0 905000 -407.49123 -407.49123 -4.7076644 -5.4687042 -1.9622456 -6.6920434 -407.49123 0 905100 -407.49124 -407.49124 -10.780261 -5.8473302 -12.544911 -13.94854 -407.49124 0 905200 -407.49124 -407.49124 -0.17777407 0.036948503 -0.50010934 -0.070161391 -407.49124 0 905300 -407.49124 -407.49124 -0.043201801 0.045938164 -0.089316515 -0.086227051 -407.49124 0 905400 -407.49124 -407.49124 -0.0036322417 -0.0015078005 -0.0049982856 -0.0043906388 -407.49124 0 905500 -407.49124 -407.49124 -5.7824768e-06 -5.6816649e-05 -4.6958683e-05 8.6427902e-05 -407.49124 0 905600 -407.49124 -407.49124 -3.7510076e-07 -3.9588741e-07 -3.7024472e-07 -3.5917016e-07 -407.49124 0 905653 -407.49124 -407.49124 3.3349287e-08 -6.8209932e-08 1.2981684e-07 3.8440952e-08 -407.49124 0 Loop time of 0.292534 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.490339094 -407.491241169 -407.491241169 Force two-norm initial, final = 1.48996 1.39587e-10 Force max component initial, final = 1.46443 1.11367e-10 Final line search alpha, max atom move = 1 1.11367e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23662 | 0.23662 | 0.23662 | 0.0 | 80.89 Neigh | 0.007766 | 0.007766 | 0.007766 | 0.0 | 2.65 Comm | 0.011862 | 0.011862 | 0.011862 | 0.0 | 4.05 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.04 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.17 Other | | 0.03567 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 905653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905653 -407.35122 -407.35122 -814.672 -2104.402 -339.79696 0.18300688 -407.35122 0 905700 -407.35232 -407.35232 -1.6113637 -0.34580218 -3.0529779 -1.4353111 -407.35232 0 905800 -407.35232 -407.35232 -0.15221759 0.15044115 -0.24428294 -0.36281099 -407.35232 0 905900 -407.35232 -407.35232 0.081306636 0.12070542 0.046971637 0.07624285 -407.35232 0 906000 -407.35232 -407.35232 -0.00057679977 -0.00058676452 -0.0011985203 5.4885519e-05 -407.35232 0 906100 -407.35232 -407.35232 -6.1082272e-10 -7.1931185e-07 4.2782375e-07 2.8965563e-07 -407.35232 0 906161 -407.35232 -407.35232 2.7641283e-09 -5.049616e-10 -6.6769375e-09 1.5474284e-08 -407.35232 0 Loop time of 0.211056 on 1 procs for 508 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.351219536 -407.352324344 -407.352324344 Force two-norm initial, final = 1.82967 2.67377e-11 Force max component initial, final = 1.80571 1.32664e-11 Final line search alpha, max atom move = 1 1.32664e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16949 | 0.16949 | 0.16949 | 0.0 | 80.31 Neigh | 0.0068572 | 0.0068572 | 0.0068572 | 0.0 | 3.25 Comm | 0.0087476 | 0.0087476 | 0.0087476 | 0.0 | 4.14 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.17 Other | | 0.02553 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 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 : 906161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906161 -407.36478 -407.36478 7.6203071 61.765738 48.37006 -87.274876 -407.36478 0 906200 -407.36481 -407.36481 -1.1465917 -0.53685782 -0.69564422 -2.2072731 -407.36481 0 906300 -407.36481 -407.36481 0.2786223 -0.0046654027 0.57856248 0.26196983 -407.36481 0 906400 -407.36481 -407.36481 0.074802535 0.036121163 0.061997709 0.12628873 -407.36481 0 906500 -407.36481 -407.36481 0.016940807 -0.0050005241 0.028592793 0.02723015 -407.36481 0 906600 -407.36481 -407.36481 7.7301914e-06 4.5843795e-06 -6.3815107e-06 2.4987705e-05 -407.36481 0 906638 -407.36481 -407.36481 1.4155673e-07 1.012747e-07 2.1737046e-07 1.0602505e-07 -407.36481 0 Loop time of 0.202352 on 1 procs for 477 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.36477875 -407.364809237 -407.364809237 Force two-norm initial, final = 0.102788 9.97051e-10 Force max component initial, final = 0.0748448 2.30119e-10 Final line search alpha, max atom move = 1 2.30119e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16455 | 0.16455 | 0.16455 | 0.0 | 81.32 Neigh | 0.0038536 | 0.0038536 | 0.0038536 | 0.0 | 1.90 Comm | 0.0082405 | 0.0082405 | 0.0082405 | 0.0 | 4.07 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.19 Other | | 0.02523 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 906638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906638 -407.23068 -407.23068 -550.4894 -1651.5294 -280.20155 280.26277 -407.23068 0 906700 -407.2319 -407.2319 -4.5205143 -4.4236659 -4.5549033 -4.5829738 -407.2319 0 906800 -407.23192 -407.23192 4.2713893 4.9058232 4.0013371 3.9070076 -407.23192 0 906900 -407.23193 -407.23193 -0.35964253 -1.1077507 -0.98402936 1.0128524 -407.23193 0 907000 -407.23193 -407.23193 -0.02424527 -0.023267186 -0.044689591 -0.0047790326 -407.23193 0 907100 -407.23193 -407.23193 -0.068704008 -0.08263191 -0.067269532 -0.05621058 -407.23193 0 907200 -407.23193 -407.23193 -0.016904468 0.01248924 -0.034041499 -0.029161144 -407.23193 0 907300 -407.23193 -407.23193 -0.045909698 -0.023692369 -0.061694584 -0.052342141 -407.23193 0 907400 -407.23193 -407.23193 -0.0019560713 0.0010390117 0.0034498212 -0.010357047 -407.23193 0 907500 -407.23193 -407.23193 -2.2224486e-11 1.887643e-06 3.3689482e-06 -5.2566579e-06 -407.23193 0 907600 -407.23193 -407.23193 2.1445774e-07 1.3471178e-07 2.9203043e-07 2.1663102e-07 -407.23193 0 907700 -407.23193 -407.23193 3.0847444e-08 3.9502577e-08 7.7994812e-08 -2.4955056e-08 -407.23193 0 907767 -407.23193 -407.23193 -1.6429774e-08 -3.0541199e-08 -1.498588e-08 -3.7622434e-09 -407.23193 0 Loop time of 0.467436 on 1 procs for 1129 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.230681769 -407.231925753 -407.231925753 Force two-norm initial, final = 1.46037 2.96972e-11 Force max component initial, final = 1.41631 2.62056e-11 Final line search alpha, max atom move = 1 2.62056e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37771 | 0.37771 | 0.37771 | 0.0 | 80.81 Neigh | 0.013165 | 0.013165 | 0.013165 | 0.0 | 2.82 Comm | 0.018996 | 0.018996 | 0.018996 | 0.0 | 4.06 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.04 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.17 Other | | 0.05659 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907767 -407.10833 -407.10833 -243.25225 -1115.7481 -197.93322 583.9246 -407.10833 0 907800 -407.1102 -407.1102 -13.198147 -23.465471 -9.7382912 -6.3906788 -407.1102 0 907900 -407.11032 -407.11032 -2.9240309 4.1792414 -11.712615 -1.2387186 -407.11032 0 908000 -407.11032 -407.11032 -0.19984651 0.049362829 -0.14344766 -0.50545471 -407.11032 0 908100 -407.11032 -407.11032 0.20102358 0.097704417 0.19479886 0.31056746 -407.11032 0 908200 -407.11032 -407.11032 0.012229258 0.010842778 0.01371654 0.012128457 -407.11032 0 908300 -407.11032 -407.11032 0.0054667647 0.023603763 -0.023332132 0.016128663 -407.11032 0 908400 -407.11032 -407.11032 -2.3641301e-05 -0.00016999677 -7.4917509e-05 0.00017399037 -407.11032 0 908500 -407.11032 -407.11032 -0.00014075684 -0.00015859435 -0.00011651813 -0.00014715804 -407.11032 0 908600 -407.11032 -407.11032 1.9713965e-08 2.9184144e-08 -4.1663233e-09 3.4124074e-08 -407.11032 0 908700 -407.11032 -407.11032 6.2950529e-10 -3.0316664e-09 -2.175412e-09 7.0955943e-09 -407.11032 0 908702 -407.11032 -407.11032 -1.6720555e-09 -1.5289147e-09 1.2039175e-09 -4.6911693e-09 -407.11032 0 Loop time of 0.403979 on 1 procs for 935 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.108325685 -407.110323007 -407.110323007 Force two-norm initial, final = 1.10614 5.04157e-12 Force max component initial, final = 0.956502 4.01974e-12 Final line search alpha, max atom move = 1 4.01974e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32541 | 0.32541 | 0.32541 | 0.0 | 80.55 Neigh | 0.014269 | 0.014269 | 0.014269 | 0.0 | 3.53 Comm | 0.015983 | 0.015983 | 0.015983 | 0.0 | 3.96 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.04 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.18 Other | | 0.04743 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908702 -407.00336 -407.00336 -33.098473 -719.22521 -126.4758 746.40559 -407.00336 0 908800 -407.00594 -407.00594 -5.1821 -3.3312486 0.48242511 -12.697477 -407.00594 0 908900 -407.00595 -407.00595 -1.8464044 -2.9602752 -0.63677837 -1.9421597 -407.00595 0 909000 -407.00595 -407.00595 0.033249654 -0.021914329 0.017296502 0.10436679 -407.00595 0 909100 -407.00595 -407.00595 -0.04376421 -0.026207063 0.1583197 -0.26340527 -407.00595 0 909200 -407.00595 -407.00595 0.00039863791 -0.00062914818 -0.00013233816 0.0019574001 -407.00595 0 909300 -407.00595 -407.00595 -7.3417758e-06 -8.620846e-06 -7.1504398e-06 -6.2540417e-06 -407.00595 0 909400 -407.00595 -407.00595 8.8678506e-08 1.6993493e-07 1.3193195e-07 -3.5831355e-08 -407.00595 0 909451 -407.00595 -407.00595 -9.5030349e-09 -3.7399264e-08 -3.7375758e-08 4.6265917e-08 -407.00595 0 Loop time of 0.34522 on 1 procs for 749 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.003357213 -407.005948927 -407.005948927 Force two-norm initial, final = 0.91822 7.91005e-11 Force max component initial, final = 0.639808 3.96466e-11 Final line search alpha, max atom move = 1 3.96466e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2741 | 0.2741 | 0.2741 | 0.0 | 79.40 Neigh | 0.015049 | 0.015049 | 0.015049 | 0.0 | 4.36 Comm | 0.013977 | 0.013977 | 0.013977 | 0.0 | 4.05 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.04 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.19 Other | | 0.04131 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909451 -406.91869 -406.91869 90.64845 -458.6315 -69.374575 799.95142 -406.91869 0 909500 -406.92132 -406.92132 41.764435 91.037719 87.206604 -52.951017 -406.92132 0 909600 -406.92143 -406.92143 -0.60287764 -1.2850241 1.7791734 -2.3027822 -406.92143 0 909700 -406.92144 -406.92144 -1.1224656 -0.8802371 -1.7565696 -0.73058999 -406.92144 0 909800 -406.92144 -406.92144 0.01022313 -0.37229175 -0.25868093 0.66164207 -406.92144 0 909900 -406.92144 -406.92144 -0.19190512 0.14725659 -0.47580829 -0.24716367 -406.92144 0 910000 -406.92144 -406.92144 -0.12215715 -0.19361443 -0.054113731 -0.11874329 -406.92144 0 910100 -406.92144 -406.92144 -0.060771944 -0.096866477 -0.018151007 -0.067298348 -406.92144 0 910200 -406.92144 -406.92144 -0.080282246 0.01529995 -0.23378842 -0.022358268 -406.92144 0 910300 -406.92144 -406.92144 -0.015299359 -0.017346149 -0.012366597 -0.01618533 -406.92144 0 910400 -406.92144 -406.92144 -0.0010766774 -0.0013036215 -0.0010334204 -0.00089299029 -406.92144 0 910422 -406.92144 -406.92144 -1.5070609e-05 9.066494e-05 5.5175399e-05 -0.00019105217 -406.92144 0 Loop time of 0.430656 on 1 procs for 971 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.918692729 -406.921436327 -406.921436327 Force two-norm initial, final = 0.820726 2.01529e-07 Force max component initial, final = 0.685749 1.63747e-07 Final line search alpha, max atom move = 1 1.63747e-07 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34326 | 0.34326 | 0.34326 | 0.0 | 79.71 Neigh | 0.017732 | 0.017732 | 0.017732 | 0.0 | 4.12 Comm | 0.017634 | 0.017634 | 0.017634 | 0.0 | 4.09 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.04 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.18 Other | | 0.05105 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910422 -406.85452 -406.85452 154.1972 -259.04018 -27.939809 749.5716 -406.85452 0 910500 -406.85685 -406.85685 -31.568803 -3.8077369 -25.515021 -65.38365 -406.85685 0 910600 -406.85688 -406.85688 -10.8463 -11.958663 -11.360686 -9.2195521 -406.85688 0 910700 -406.85688 -406.85688 0.10505048 0.0096550619 0.085368331 0.22012804 -406.85688 0 910800 -406.85688 -406.85688 -0.035918856 0.05287467 0.12384535 -0.28447659 -406.85688 0 910900 -406.85688 -406.85688 -0.059064799 -0.12466652 -0.047717598 -0.0048102735 -406.85688 0 911000 -406.85688 -406.85688 -0.0082413596 0.0064903203 -0.010794792 -0.020419607 -406.85688 0 911100 -406.85688 -406.85688 -0.0015116974 -0.0056951273 -0.0003223869 0.0014824219 -406.85688 0 911200 -406.85688 -406.85688 2.186151e-06 8.2753141e-07 1.5254529e-06 4.2054688e-06 -406.85688 0 911259 -406.85688 -406.85688 -4.5926841e-08 4.4265384e-08 -1.7025209e-07 -1.1793819e-08 -406.85688 0 Loop time of 0.375047 on 1 procs for 837 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.854523985 -406.856877329 -406.856877329 Force two-norm initial, final = 0.708756 1.53769e-10 Force max component initial, final = 0.64266 1.45991e-10 Final line search alpha, max atom move = 1 1.45991e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3004 | 0.3004 | 0.3004 | 0.0 | 80.10 Neigh | 0.014221 | 0.014221 | 0.014221 | 0.0 | 3.79 Comm | 0.015367 | 0.015367 | 0.015367 | 0.0 | 4.10 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.04 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.18 Other | | 0.04422 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911259 -406.80947 -406.80947 159.26906 -132.6992 -4.5926087 615.09898 -406.80947 0 911300 -406.81098 -406.81098 12.838667 -12.968566 -5.0743813 56.558948 -406.81098 0 911400 -406.81105 -406.81105 -0.7992401 -0.27757514 -0.43320509 -1.6869401 -406.81105 0 911500 -406.81105 -406.81105 -1.0315877 -1.8260142 -0.050073 -1.218676 -406.81105 0 911600 -406.81105 -406.81105 -0.39541431 -0.077473357 -0.58768631 -0.52108326 -406.81105 0 911700 -406.81105 -406.81105 0.15032521 0.26642026 0.037480686 0.14707468 -406.81105 0 911800 -406.81105 -406.81105 0.10206047 0.0073020378 0.31268707 -0.013807699 -406.81105 0 911900 -406.81105 -406.81105 0.12038447 0.095074611 0.010520857 0.25555793 -406.81105 0 912000 -406.81105 -406.81105 0.00020117589 -0.0016908152 -0.0026506958 0.0049450387 -406.81105 0 912100 -406.81105 -406.81105 0.00017813618 -0.00065562879 -0.0026414819 0.0038315193 -406.81105 0 912200 -406.81105 -406.81105 9.5572596e-06 -8.6237469e-06 -2.22079e-05 5.9503426e-05 -406.81105 0 912300 -406.81105 -406.81105 5.4350121e-05 -1.0717455e-05 5.8904453e-05 0.00011486336 -406.81105 0 912400 -406.81105 -406.81105 -1.393592e-08 -7.1581855e-08 7.5230308e-08 -4.5456214e-08 -406.81105 0 912481 -406.81105 -406.81105 -3.1863973e-09 -7.2404676e-09 3.5145092e-09 -5.8332335e-09 -406.81105 0 Loop time of 0.539998 on 1 procs for 1222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.809474984 -406.81105358 -406.81105358 Force two-norm initial, final = 0.563854 1.27267e-11 Force max component initial, final = 0.527465 6.21044e-12 Final line search alpha, max atom move = 1 6.21044e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43438 | 0.43438 | 0.43438 | 0.0 | 80.44 Neigh | 0.01807 | 0.01807 | 0.01807 | 0.0 | 3.35 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 4.02 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.04 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.18 Other | | 0.06465 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912481 -406.78104 -406.78104 126.7485 -58.080376 6.4688165 431.85707 -406.78104 0 912500 -406.78175 -406.78175 -7.7545794 7.2392772 1.5398519 -32.042867 -406.78175 0 912600 -406.78183 -406.78183 0.29019883 7.5361489 -0.70453489 -5.9610175 -406.78183 0 912700 -406.78183 -406.78183 0.1757008 1.1076144 -0.77699364 0.1964817 -406.78183 0 912800 -406.78183 -406.78183 0.54135948 0.50559966 1.2227024 -0.10422364 -406.78183 0 912900 -406.78183 -406.78183 -0.064433242 -0.019379655 -0.09132864 -0.082591431 -406.78183 0 913000 -406.78183 -406.78183 -0.040171737 -0.028730155 -0.066239383 -0.025545674 -406.78183 0 913100 -406.78183 -406.78183 -0.0072443707 -0.013271096 -0.0047220586 -0.0037399578 -406.78183 0 913200 -406.78183 -406.78183 -0.0010456827 0.023038743 -0.016417761 -0.00975803 -406.78183 0 913300 -406.78183 -406.78183 3.8355467e-08 6.8495068e-07 -7.7752767e-07 2.0764338e-07 -406.78183 0 913400 -406.78183 -406.78183 -1.5637357e-09 2.1607813e-09 -1.1014164e-08 4.1621751e-09 -406.78183 0 913464 -406.78183 -406.78183 9.2392668e-09 1.5331455e-08 6.2206389e-09 6.1657064e-09 -406.78183 0 Loop time of 0.452705 on 1 procs for 983 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.781039971 -406.781831439 -406.781831439 Force two-norm initial, final = 0.39136 1.67853e-11 Force max component initial, final = 0.370394 1.31516e-11 Final line search alpha, max atom move = 1 1.31516e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3621 | 0.3621 | 0.3621 | 0.0 | 79.99 Neigh | 0.016324 | 0.016324 | 0.016324 | 0.0 | 3.61 Comm | 0.018503 | 0.018503 | 0.018503 | 0.0 | 4.09 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.04 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.18 Other | | 0.05477 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913464 -406.76731 -406.76731 72.501687 -16.152379 7.673497 225.98394 -406.76731 0 913500 -406.76756 -406.76756 3.0635191 -22.941524 9.2403247 22.891757 -406.76756 0 913600 -406.76757 -406.76757 1.4927505 0.68983356 0.36695989 3.421458 -406.76757 0 913700 -406.76757 -406.76757 2.3538032 1.0332406 3.1757565 2.8524124 -406.76757 0 913800 -406.76757 -406.76757 0.11728617 0.064064582 0.10612733 0.1816666 -406.76757 0 913900 -406.76757 -406.76757 0.31463813 0.23615635 0.28168478 0.42607325 -406.76757 0 914000 -406.76757 -406.76757 -0.011305923 0.25360137 -0.16084161 -0.12667753 -406.76757 0 914049 -406.76757 -406.76757 0.0029766796 0.023643861 0.031875888 -0.04658971 -406.76757 0 Loop time of 0.264106 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.767305706 -406.76757198 -406.76757198 Force two-norm initial, final = 0.205738 7.88269e-05 Force max component initial, final = 0.193846 3.99638e-05 Final line search alpha, max atom move = 1 3.99638e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21047 | 0.21047 | 0.21047 | 0.0 | 79.69 Neigh | 0.010394 | 0.010394 | 0.010394 | 0.0 | 3.94 Comm | 0.010949 | 0.010949 | 0.010949 | 0.0 | 4.15 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.05 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.18 Other | | 0.03168 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914049 -406.76751 -406.76751 0.048118641 -0.14109529 0.022228564 0.26322265 -406.76751 0 914100 -406.76757 -406.76757 -7.5894304 -20.152145 6.1871515 -8.8032977 -406.76757 0 914200 -406.76758 -406.76758 -7.3056326 -1.0446669 -14.134644 -6.7375871 -406.76758 0 914300 -406.76758 -406.76758 -0.08933641 -0.10272517 -0.077944127 -0.087339934 -406.76758 0 914332 -406.76758 -406.76758 0.061588878 0.099829334 0.05617784 0.02875946 -406.76758 0 Loop time of 0.137004 on 1 procs for 283 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.767513957 -406.767578123 -406.767578123 Force two-norm initial, final = 0.0328243 0.000123678 Force max component initial, final = 0.0116396 8.56384e-05 Final line search alpha, max atom move = 1 8.56384e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11034 | 0.11034 | 0.11034 | 0.0 | 80.54 Neigh | 0.0041797 | 0.0041797 | 0.0041797 | 0.0 | 3.05 Comm | 0.0055711 | 0.0055711 | 0.0055711 | 0.0 | 4.07 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.05 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.19 Other | | 0.01658 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 914332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914332 -406.78159 -406.78159 -70.78427 16.218864 -7.1600573 -221.41162 -406.78159 0 914400 -406.78184 -406.78184 2.8107861 -0.078399926 5.4885455 3.0222126 -406.78184 0 914500 -406.78185 -406.78185 -1.416593 -3.0828508 -1.0851777 -0.081750583 -406.78185 0 914600 -406.78185 -406.78185 0.73980331 0.45054927 0.85418619 0.91467446 -406.78185 0 914700 -406.78185 -406.78185 -0.18312727 -0.21339997 -0.074778674 -0.26120316 -406.78185 0 914800 -406.78185 -406.78185 -0.0076927297 -0.014707089 -0.004617585 -0.003753515 -406.78185 0 914900 -406.78185 -406.78185 -0.00065182795 0.00076499203 -0.0036159896 0.00089551378 -406.78185 0 915000 -406.78185 -406.78185 -7.7056642e-05 -7.7725979e-05 -6.9597195e-05 -8.3846753e-05 -406.78185 0 915039 -406.78185 -406.78185 -6.229408e-08 -9.2513858e-07 -1.3281021e-06 2.0663585e-06 -406.78185 0 Loop time of 0.316708 on 1 procs for 707 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 = -406.781589195 -406.781850312 -406.781850312 Force two-norm initial, final = 0.201456 3.14855e-09 Force max component initial, final = 0.189938 1.77263e-09 Final line search alpha, max atom move = 1 1.77263e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25492 | 0.25492 | 0.25492 | 0.0 | 80.49 Neigh | 0.0113 | 0.0113 | 0.0113 | 0.0 | 3.57 Comm | 0.012744 | 0.012744 | 0.012744 | 0.0 | 4.02 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.18 Other | | 0.03705 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915039 -406.81032 -406.81032 -120.49835 59.385949 -4.6603523 -416.22065 -406.81032 0 915100 -406.81106 -406.81106 -21.263525 -9.4341952 -31.755828 -22.600552 -406.81106 0 915200 -406.81109 -406.81109 4.3044269 6.1976622 0.38418277 6.3314357 -406.81109 0 915300 -406.81109 -406.81109 -0.14326792 -0.32093362 0.0398874 -0.14875755 -406.81109 0 915400 -406.81109 -406.81109 -0.046713331 -0.82623451 -0.54973216 1.2358267 -406.81109 0 915500 -406.81109 -406.81109 -0.032927541 -0.20259426 -0.011821283 0.11563292 -406.81109 0 915600 -406.81109 -406.81109 -0.0013647706 -0.0010057747 -0.0011040315 -0.0019845057 -406.81109 0 915700 -406.81109 -406.81109 8.2375287e-07 2.3669473e-07 -1.4081669e-06 3.6427308e-06 -406.81109 0 915800 -406.81109 -406.81109 -1.1559185e-07 -1.7361338e-07 -5.7554712e-08 -1.1560746e-07 -406.81109 0 915821 -406.81109 -406.81109 8.3109794e-09 1.8127713e-08 3.0921297e-09 3.713096e-09 -406.81109 0 Loop time of 0.355335 on 1 procs for 782 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.810321353 -406.811087528 -406.811087528 Force two-norm initial, final = 0.377364 1.90279e-11 Force max component initial, final = 0.357028 1.55472e-11 Final line search alpha, max atom move = 1 1.55472e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28346 | 0.28346 | 0.28346 | 0.0 | 79.77 Neigh | 0.015229 | 0.015229 | 0.015229 | 0.0 | 4.29 Comm | 0.014403 | 0.014403 | 0.014403 | 0.0 | 4.05 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.04 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.17 Other | | 0.0415 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915821 -406.85542 -406.85542 -146.2861 135.96181 8.0357274 -582.85583 -406.85542 0 915900 -406.85691 -406.85691 -2.3748194 1.5001348 -3.6835723 -4.9410206 -406.85691 0 916000 -406.85693 -406.85693 0.02621932 0.22333822 -0.80157591 0.65689566 -406.85693 0 916100 -406.85693 -406.85693 -0.099394833 0.1883626 -0.039965268 -0.44658184 -406.85693 0 916200 -406.85693 -406.85693 -0.0088052346 0.1946622 -0.11977546 -0.10130245 -406.85693 0 916300 -406.85693 -406.85693 -0.013080683 -0.0095762261 -0.03377215 0.0041063271 -406.85693 0 916400 -406.85693 -406.85693 -0.00062071595 0.0031711158 -0.0069347141 0.0019014504 -406.85693 0 916500 -406.85693 -406.85693 -0.0016765085 -0.0013254158 -0.0018055886 -0.001898521 -406.85693 0 916517 -406.85693 -406.85693 0.0022393856 0.0024550603 0.002621143 0.0016419533 -406.85693 0 Loop time of 0.335071 on 1 procs for 696 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.855423088 -406.856931613 -406.856931613 Force two-norm initial, final = 0.535911 3.45325e-06 Force max component initial, final = 0.499901 2.24776e-06 Final line search alpha, max atom move = 1 2.24776e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26363 | 0.26363 | 0.26363 | 0.0 | 78.68 Neigh | 0.017604 | 0.017604 | 0.017604 | 0.0 | 5.25 Comm | 0.013649 | 0.013649 | 0.013649 | 0.0 | 4.07 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.04 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.16 Other | | 0.03953 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916517 -406.91927 -406.91927 -137.8673 262.18027 30.724185 -706.50636 -406.91927 0 916600 -406.92148 -406.92148 -3.0486161 -13.400846 6.4580599 -2.2030623 -406.92148 0 916700 -406.92152 -406.92152 5.3061289 0.21869011 11.702208 3.9974887 -406.92152 0 916800 -406.92152 -406.92152 1.2910453 2.7142581 1.3723431 -0.21346525 -406.92152 0 916900 -406.92152 -406.92152 -0.051935806 -0.012571537 -0.010805549 -0.13243033 -406.92152 0 917000 -406.92152 -406.92152 0.0010446521 -0.0011248593 0.015476119 -0.011217304 -406.92152 0 917100 -406.92152 -406.92152 -0.00027836417 -0.00015564763 -0.00012963867 -0.00054980622 -406.92152 0 917175 -406.92152 -406.92152 5.7618773e-06 -6.0088034e-06 5.2262567e-05 -2.8968132e-05 -406.92152 0 Loop time of 0.323246 on 1 procs for 658 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.919274849 -406.92152081 -406.92152081 Force two-norm initial, final = 0.672895 7.51844e-08 Force max component initial, final = 0.60585 4.481e-08 Final line search alpha, max atom move = 1 4.481e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24922 | 0.24922 | 0.24922 | 0.0 | 77.10 Neigh | 0.022546 | 0.022546 | 0.022546 | 0.0 | 6.97 Comm | 0.013423 | 0.013423 | 0.013423 | 0.0 | 4.15 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.16 Other | | 0.03744 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917175 -407.00348 -407.00348 -71.461698 463.18117 71.001407 -748.56767 -407.00348 0 917200 -407.00581 -407.00581 -1.5533441 4.6652895 14.592159 -23.917481 -407.00581 0 917300 -407.00606 -407.00606 -9.8421874 -12.158822 -5.2395104 -12.12823 -407.00606 0 917400 -407.00608 -407.00608 -2.1661333 -2.7402024 -1.6770359 -2.0811616 -407.00608 0 917500 -407.00608 -407.00608 -0.26977068 -0.55873967 -0.13902662 -0.11154574 -407.00608 0 917600 -407.00608 -407.00608 -0.19185739 -0.15598002 -0.20820943 -0.21138272 -407.00608 0 917700 -407.00608 -407.00608 -0.2579848 -0.12849751 -0.43494978 -0.21050709 -407.00608 0 917800 -407.00608 -407.00608 -0.081284648 -0.0040505032 -0.13213328 -0.10767016 -407.00608 0 917900 -407.00608 -407.00608 0.0024458804 0.087631526 -0.016265526 -0.064028359 -407.00608 0 918000 -407.00608 -407.00608 0.00032439737 -4.8472503e-05 0.00044635971 0.0005753049 -407.00608 0 918100 -407.00608 -407.00608 3.1473524e-06 3.7894888e-05 -4.6247116e-05 1.7794286e-05 -407.00608 0 918200 -407.00608 -407.00608 1.1283355e-07 1.0366709e-07 7.2147722e-08 1.6268585e-07 -407.00608 0 918300 -407.00608 -407.00608 -8.2798797e-09 4.0375232e-11 -1.4839436e-08 -1.0040579e-08 -407.00608 0 918400 -407.00608 -407.00608 -1.9510673e-09 -3.4737993e-09 -1.5974605e-09 -7.8194229e-10 -407.00608 0 918414 -407.00608 -407.00608 -9.6743292e-10 -3.637115e-09 4.433181e-10 2.9149817e-10 -407.00608 0 Loop time of 0.570557 on 1 procs for 1239 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.003475586 -407.006080462 -407.006080462 Force two-norm initial, final = 0.782483 5.33839e-12 Force max component initial, final = 0.641798 3.1171e-12 Final line search alpha, max atom move = 1 3.1171e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45852 | 0.45852 | 0.45852 | 0.0 | 80.36 Neigh | 0.020298 | 0.020298 | 0.020298 | 0.0 | 3.56 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 3.98 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.04 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.17 Other | | 0.06783 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918414 -407.10804 -407.10804 40.974095 718.29179 125.27521 -720.64471 -407.10804 0 918500 -407.11053 -407.11053 -8.1164973 -32.265943 20.932703 -13.016252 -407.11053 0 918600 -407.11058 -407.11058 0.30322704 1.2823574 -1.0062794 0.6336031 -407.11058 0 Loop time of 0.11001 on 1 procs for 186 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 = -407.108040588 -407.110578168 -407.110578168 Force two-norm initial, final = 0.899405 0.00327254 Force max component initial, final = 0.617764 0.00109878 Final line search alpha, max atom move = 0.000976562 1.07303e-06 Iterations, force evaluations = 186 397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073056 | 0.073056 | 0.073056 | 0.0 | 66.41 Neigh | 0.02073 | 0.02073 | 0.02073 | 0.0 | 18.84 Comm | 0.0052629 | 0.0052629 | 0.0052629 | 0.0 | 4.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.16 Other | | 0.01077 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918600 -407.23053 -407.23053 235.48606 1108.9166 193.20044 -595.65884 -407.23053 0 918700 -407.23263 -407.23263 -11.099946 -18.547978 -11.994527 -2.757333 -407.23263 0 918800 -407.23264 -407.23264 -2.9086763 -3.5940919 -5.6808782 0.54894107 -407.23264 0 918900 -407.23265 -407.23265 -0.18202238 0.59293876 0.16251647 -1.3015224 -407.23265 0 919000 -407.23265 -407.23265 0.66913895 -0.10654988 0.86314709 1.2508196 -407.23265 0 919100 -407.23265 -407.23265 0.24241039 0.051736172 0.66234295 0.013152058 -407.23265 0 919200 -407.23265 -407.23265 0.049401076 0.03452632 0.09590078 0.017776127 -407.23265 0 919300 -407.23265 -407.23265 0.11176901 0.14208381 0.11748691 0.075736311 -407.23265 0 919400 -407.23265 -407.23265 0.0016020631 -0.006561461 -0.033491234 0.044858885 -407.23265 0 919500 -407.23265 -407.23265 0.00021321493 -4.8522649e-05 0.0013541531 -0.00066598569 -407.23265 0 919600 -407.23265 -407.23265 4.3544214e-05 0.00075081914 -0.0008457838 0.0002255973 -407.23265 0 919700 -407.23265 -407.23265 5.689587e-05 4.5419393e-05 5.7468418e-05 6.7799799e-05 -407.23265 0 919710 -407.23265 -407.23265 -6.0872789e-06 -3.0704005e-08 -1.1894795e-05 -6.3363375e-06 -407.23265 0 Loop time of 0.482191 on 1 procs for 1110 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.230525772 -407.232645807 -407.232645807 Force two-norm initial, final = 1.1034 1.29806e-08 Force max component initial, final = 0.95054 1.01982e-08 Final line search alpha, max atom move = 1 1.01982e-08 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38162 | 0.38162 | 0.38162 | 0.0 | 79.14 Neigh | 0.021863 | 0.021863 | 0.021863 | 0.0 | 4.53 Comm | 0.020049 | 0.020049 | 0.020049 | 0.0 | 4.16 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.04 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.17 Other | | 0.05764 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 84 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919710 -407.36494 -407.36494 521.25127 1643.0032 276.91092 -356.16034 -407.36494 0 919800 -407.36629 -407.36629 -2.476063 -0.52741297 -3.3046275 -3.5961484 -407.36629 0 919900 -407.36631 -407.36631 -4.7925056 -9.59328 -2.5085818 -2.2756551 -407.36631 0 920000 -407.36631 -407.36631 -0.26277469 2.7995725 0.53655757 -4.1244542 -407.36631 0 920100 -407.36631 -407.36631 0.075101183 0.22019071 0.034377695 -0.029264857 -407.36631 0 920200 -407.36631 -407.36631 -0.0054098782 0.01004301 -0.078521729 0.052249085 -407.36631 0 920300 -407.36631 -407.36631 0.04224192 0.027308693 0.084014371 0.015402695 -407.36631 0 920400 -407.36631 -407.36631 -0.11878893 -0.12383668 0.0015589286 -0.23408904 -407.36631 0 920500 -407.36631 -407.36631 -0.015285296 -0.015553731 -0.011252666 -0.019049492 -407.36631 0 920507 -407.36631 -407.36631 0.0074031467 0.0053987145 0.013863763 0.002946963 -407.36631 0 Loop time of 0.35392 on 1 procs for 797 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.36494304 -407.366308803 -407.366308803 Force two-norm initial, final = 1.46434 1.30866e-05 Force max component initial, final = 1.40846 1.18909e-05 Final line search alpha, max atom move = 1 1.18909e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27485 | 0.27485 | 0.27485 | 0.0 | 77.66 Neigh | 0.021774 | 0.021774 | 0.021774 | 0.0 | 6.15 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 4.21 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.04 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.17 Other | | 0.04167 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920507 -407.50236 -407.50236 743.94432 2038.853 322.89883 -129.91882 -407.50236 0 920600 -407.50344 -407.50344 0.36188864 2.7767369 -1.9653902 0.27431925 -407.50344 0 920700 -407.50345 -407.50345 1.0415438 0.9539477 0.97312099 1.1975628 -407.50345 0 920800 -407.50345 -407.50345 0.064434769 -0.14399633 0.197715 0.13958564 -407.50345 0 920900 -407.50345 -407.50345 -0.044618668 -0.062769507 -0.056175158 -0.014911338 -407.50345 0 921000 -407.50345 -407.50345 0.0021529301 0.00054088423 0.0059976434 -7.9737235e-05 -407.50345 0 921100 -407.50345 -407.50345 -1.1673343e-07 6.4442061e-06 -5.0668561e-05 4.3874154e-05 -407.50345 0 921200 -407.50345 -407.50345 -3.2630865e-07 8.4263752e-07 -3.9764741e-07 -1.423916e-06 -407.50345 0 921300 -407.50345 -407.50345 -1.5354885e-08 -7.6527233e-09 1.4530061e-09 -3.9864937e-08 -407.50345 0 Loop time of 0.342974 on 1 procs for 793 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 = -407.50236093 -407.503445973 -407.503445973 Force two-norm initial, final = 1.7742 4.60299e-11 Force max component initial, final = 1.74836 3.42145e-11 Final line search alpha, max atom move = 1 3.42145e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27711 | 0.27711 | 0.27711 | 0.0 | 80.80 Neigh | 0.010075 | 0.010075 | 0.010075 | 0.0 | 2.94 Comm | 0.013679 | 0.013679 | 0.013679 | 0.0 | 3.99 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.16 Other | | 0.04143 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 921300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921300 -407.63212 -407.63212 541.79783 1572.8763 276.13916 -223.62197 -407.63212 0 921400 -407.63315 -407.63315 -3.7762393 -16.069262 -17.19857 21.939114 -407.63315 0 921500 -407.63316 -407.63316 1.8085433 0.56423908 2.4504342 2.4109567 -407.63316 0 921600 -407.63316 -407.63316 -0.48247707 -0.1854639 -0.22388068 -1.0380866 -407.63316 0 921700 -407.63316 -407.63316 -0.011760478 -0.020714926 0.013246469 -0.027812978 -407.63316 0 921800 -407.63316 -407.63316 5.5964723e-05 -0.0024321344 0.0014485403 0.0011514882 -407.63316 0 921846 -407.63316 -407.63316 0.0075931374 0.0039444209 0.010639538 0.0081954536 -407.63316 0 Loop time of 0.260485 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.632116065 -407.633159766 -407.633159766 Force two-norm initial, final = 1.38566 1.20677e-05 Force max component initial, final = 1.34946 9.13327e-06 Final line search alpha, max atom move = 1 9.13327e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2038 | 0.2038 | 0.2038 | 0.0 | 78.24 Neigh | 0.015246 | 0.015246 | 0.015246 | 0.0 | 5.85 Comm | 0.010675 | 0.010675 | 0.010675 | 0.0 | 4.10 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.04 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.16 Other | | 0.03024 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921846 -407.74699 -407.74699 -144.36265 88.990055 189.62019 -711.69819 -407.74699 0 921900 -407.75042 -407.75042 -6.8825385 -8.2607438 -18.239095 5.8522232 -407.75042 0 922000 -407.75058 -407.75058 22.972132 16.455037 6.7428292 45.718531 -407.75058 0 922100 -407.75061 -407.75061 -0.28583198 -0.14306176 -1.7488803 1.0344461 -407.75061 0 922200 -407.75061 -407.75061 -0.56110431 0.042537416 -0.99895103 -0.72689931 -407.75061 0 922300 -407.75061 -407.75061 0.051813602 0.024752937 0.073153566 0.057534303 -407.75061 0 922340 -407.75061 -407.75061 0.0216006 0.0034906316 0.023321716 0.037989452 -407.75061 0 Loop time of 0.25666 on 1 procs for 494 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.746989107 -407.750608287 -407.750608287 Force two-norm initial, final = 0.674436 5.22818e-05 Force max component initial, final = 0.610827 3.26127e-05 Final line search alpha, max atom move = 1 3.26127e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18695 | 0.18695 | 0.18695 | 0.0 | 72.84 Neigh | 0.030041 | 0.030041 | 0.030041 | 0.0 | 11.70 Comm | 0.01126 | 0.01126 | 0.01126 | 0.0 | 4.39 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.04 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.16 Other | | 0.02791 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922340 -407.85167 -407.85167 -753.86672 -1300.042 174.58373 -1136.1419 -407.85167 0 922400 -407.85852 -407.85852 35.126432 20.599313 41.073695 43.706289 -407.85852 0 922500 -407.85877 -407.85877 -1.2930089 -3.8403988 -5.8377674 5.7991396 -407.85877 0 922600 -407.85878 -407.85878 0.98455837 0.46469307 2.6827566 -0.19377456 -407.85878 0 922700 -407.85878 -407.85878 0.073779775 0.48557224 0.27018342 -0.53441634 -407.85878 0 922800 -407.85878 -407.85878 -0.013782289 -0.0096218646 -0.029227064 -0.0024979384 -407.85878 0 922900 -407.85878 -407.85878 0.0003849458 0.0048089428 -0.0010026953 -0.0026514101 -407.85878 0 922989 -407.85878 -407.85878 0.00046424918 0.0011568374 0.0005369608 -0.00030105065 -407.85878 0 Loop time of 0.302905 on 1 procs for 649 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.85167281 -407.858776326 -407.858776326 Force two-norm initial, final = 1.52205 1.27384e-06 Force max component initial, final = 1.11562 9.92783e-07 Final line search alpha, max atom move = 1 9.92783e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23185 | 0.23185 | 0.23185 | 0.0 | 76.54 Neigh | 0.022586 | 0.022586 | 0.022586 | 0.0 | 7.46 Comm | 0.012758 | 0.012758 | 0.012758 | 0.0 | 4.21 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.17 Other | | 0.0351 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922989 -407.94448 -407.94448 -871.32327 -1717.6561 242.73663 -1139.0504 -407.94448 0 923000 -407.9501 -407.9501 373.02507 341.64951 493.4157 284.00999 -407.9501 0 923100 -407.9515 -407.9515 -16.425647 4.2917743 -14.014154 -39.554561 -407.9515 0 923200 -407.95153 -407.95153 -2.9277201 -7.3306515 0.19113315 -1.643642 -407.95153 0 923300 -407.95153 -407.95153 0.24054515 0.44030584 0.082647781 0.19868182 -407.95153 0 923364 -407.95153 -407.95153 0.055271234 0.070756126 0.042731614 0.052325963 -407.95153 0 Loop time of 0.181242 on 1 procs for 375 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.944482526 -407.951530932 -407.951530932 Force two-norm initial, final = 1.80762 0.000101978 Force max component initial, final = 1.4732 6.07017e-05 Final line search alpha, max atom move = 1 6.07017e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13225 | 0.13225 | 0.13225 | 0.0 | 72.97 Neigh | 0.020611 | 0.020611 | 0.020611 | 0.0 | 11.37 Comm | 0.0079226 | 0.0079226 | 0.0079226 | 0.0 | 4.37 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.04 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.16 Other | | 0.0201 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923364 -408.01179 -408.01179 -684.42936 -1536.9879 346.47732 -862.77755 -408.01179 0 923400 -408.01596 -408.01596 -5.7105731 -16.435921 6.5473943 -7.2431926 -408.01596 0 923500 -408.01616 -408.01616 5.0581452 4.8495872 5.9814405 4.343408 -408.01616 0 923600 -408.01617 -408.01617 -0.32155527 0.35094596 -0.14515896 -1.1704528 -408.01617 0 923700 -408.01617 -408.01617 -0.047749578 -0.035567851 -0.048126543 -0.059554339 -408.01617 0 923800 -408.01617 -408.01617 0.0011877989 0.0026368649 -0.0016868379 0.0026133697 -408.01617 0 923900 -408.01617 -408.01617 -3.2823303e-05 -2.9401858e-05 -3.2408475e-05 -3.6659577e-05 -408.01617 0 924000 -408.01617 -408.01617 3.9022569e-09 -1.6760688e-10 2.7730653e-08 -1.5856275e-08 -408.01617 0 924002 -408.01617 -408.01617 -4.3016989e-07 -4.4666905e-07 -4.7525926e-07 -3.6858136e-07 -408.01617 0 Loop time of 0.293589 on 1 procs for 638 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.011794912 -408.01616815 -408.01616815 Force two-norm initial, final = 1.55889 6.42266e-10 Force max component initial, final = 1.3175 4.06968e-10 Final line search alpha, max atom move = 1 4.06968e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22989 | 0.22989 | 0.22989 | 0.0 | 78.30 Neigh | 0.015217 | 0.015217 | 0.015217 | 0.0 | 5.18 Comm | 0.012521 | 0.012521 | 0.012521 | 0.0 | 4.26 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.04 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.17 Other | | 0.03534 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924002 -408.04639 -408.04639 -307.85662 -1024.2791 496.52636 -395.81714 -408.04639 0 924100 -408.0479 -408.0479 -3.5998278 -6.6046778 -1.6279989 -2.5668067 -408.0479 0 924200 -408.04792 -408.04792 14.766257 26.402414 15.469906 2.4264522 -408.04792 0 924300 -408.04792 -408.04792 -1.2626206 0.78050281 0.020860097 -4.5892247 -408.04792 0 924400 -408.04792 -408.04792 -0.45119252 -0.17315377 -0.64555928 -0.53486451 -408.04792 0 924500 -408.04792 -408.04792 -0.0071775834 -0.021326699 0.02849595 -0.028702001 -408.04792 0 924571 -408.04792 -408.04792 -0.0035343161 -0.020874808 -0.024271394 0.034543254 -408.04792 0 Loop time of 0.294209 on 1 procs for 569 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.04638528 -408.047921323 -408.047921323 Force two-norm initial, final = 1.04118 5.67889e-05 Force max component initial, final = 0.87763 2.95951e-05 Final line search alpha, max atom move = 1 2.95951e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22396 | 0.22396 | 0.22396 | 0.0 | 76.12 Neigh | 0.020773 | 0.020773 | 0.020773 | 0.0 | 7.06 Comm | 0.012739 | 0.012739 | 0.012739 | 0.0 | 4.33 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.04 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.19 Other | | 0.03605 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924571 -408.04804 -408.04804 84.158963 -493.71783 655.25938 90.935339 -408.04804 0 924600 -408.04859 -408.04859 8.4480169 1.4117659 8.7159282 15.216356 -408.04859 0 924700 -408.04862 -408.04862 0.28485712 5.4723462 -5.0526493 0.43487442 -408.04862 0 924800 -408.04863 -408.04863 2.0674771 3.4566129 1.2344665 1.5113519 -408.04863 0 924900 -408.04863 -408.04863 0.025339143 0.40868296 -0.18756487 -0.14510066 -408.04863 0 925000 -408.04863 -408.04863 0.0013600824 -0.007638089 -0.0051121076 0.016830444 -408.04863 0 925100 -408.04863 -408.04863 0.0038333312 0.0024028673 -0.001984964 0.01108209 -408.04863 0 925200 -408.04863 -408.04863 4.3197051e-05 7.5240662e-05 6.1848757e-05 -7.4982658e-06 -408.04863 0 925300 -408.04863 -408.04863 -2.2947114e-05 6.5576934e-07 -2.5322979e-05 -4.4174132e-05 -408.04863 0 925400 -408.04863 -408.04863 -4.0253547e-08 -8.6604263e-08 1.206987e-08 -4.6226248e-08 -408.04863 0 925467 -408.04863 -408.04863 1.8818911e-09 1.3822554e-09 1.4516176e-09 2.8118004e-09 -408.04863 0 Loop time of 0.378592 on 1 procs for 896 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.048044245 -408.048626155 -408.048626155 Force two-norm initial, final = 0.711454 5.75733e-12 Force max component initial, final = 0.561342 2.4089e-12 Final line search alpha, max atom move = 1 2.4089e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30493 | 0.30493 | 0.30493 | 0.0 | 80.54 Neigh | 0.010993 | 0.010993 | 0.010993 | 0.0 | 2.90 Comm | 0.015535 | 0.015535 | 0.015535 | 0.0 | 4.10 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.04 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.18 Other | | 0.04629 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925467 -408.02193 -408.02193 346.35384 -175.27033 777.46095 436.87091 -408.02193 0 925500 -408.02298 -408.02298 -7.7534917 0.020868077 32.820656 -56.102 -408.02298 0 925600 -408.02304 -408.02304 -13.011326 -16.621489 -1.7332914 -20.679197 -408.02304 0 925700 -408.02305 -408.02305 1.509855 1.2708362 1.819092 1.4396368 -408.02305 0 925800 -408.02305 -408.02305 -0.021708769 -0.084282489 0.23993657 -0.22078039 -408.02305 0 925900 -408.02305 -408.02305 0.064465002 0.0008986171 0.19404891 -0.0015525192 -408.02305 0 925987 -408.02305 -408.02305 -0.040413448 -0.061160881 -0.025203932 -0.034875533 -408.02305 0 Loop time of 0.220837 on 1 procs for 520 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.021925881 -408.023047102 -408.023047102 Force two-norm initial, final = 0.789254 6.55083e-05 Force max component initial, final = 0.666074 5.24267e-05 Final line search alpha, max atom move = 1 5.24267e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16642 | 0.16642 | 0.16642 | 0.0 | 75.36 Neigh | 0.017527 | 0.017527 | 0.017527 | 0.0 | 7.94 Comm | 0.0099001 | 0.0099001 | 0.0099001 | 0.0 | 4.48 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.04 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.16 Other | | 0.02654 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925987 -407.97444 -407.97444 468.95936 -65.017307 862.75843 609.13696 -407.97444 0 926000 -407.97599 -407.97599 -36.993322 69.882749 -65.875151 -114.98756 -407.97599 0 926100 -407.9762 -407.9762 -6.699336 -10.585134 -2.2305214 -7.2823521 -407.9762 0 926200 -407.97621 -407.97621 0.70580352 0.53536372 0.29581583 1.286231 -407.97621 0 926300 -407.97621 -407.97621 0.30331791 0.046164897 1.3171808 -0.45339192 -407.97621 0 926400 -407.97621 -407.97621 0.27317845 0.15178107 0.32075533 0.34699896 -407.97621 0 926500 -407.97621 -407.97621 0.10530845 0.078169199 0.1991802 0.038575965 -407.97621 0 926539 -407.97621 -407.97621 -0.040143803 -0.047046021 -0.077594048 0.0042086595 -407.97621 0 Loop time of 0.230772 on 1 procs for 552 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.974440705 -407.976210212 -407.976210212 Force two-norm initial, final = 0.921873 0.000107064 Force max component initial, final = 0.73932 6.64848e-05 Final line search alpha, max atom move = 1 6.64848e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17988 | 0.17988 | 0.17988 | 0.0 | 77.95 Neigh | 0.012362 | 0.012362 | 0.012362 | 0.0 | 5.36 Comm | 0.0098715 | 0.0098715 | 0.0098715 | 0.0 | 4.28 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.18 Other | | 0.02814 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926539 -407.91084 -407.91084 528.70903 -42.699035 915.07319 713.75292 -407.91084 0 926600 -407.91303 -407.91303 -13.55477 -11.696605 -3.4913477 -25.476358 -407.91303 0 926700 -407.9131 -407.9131 -1.6436493 -1.3732192 -3.8269375 0.26920888 -407.9131 0 926800 -407.9131 -407.9131 1.1361187 0.95967614 1.5487388 0.89994126 -407.9131 0 926900 -407.9131 -407.9131 0.067348977 0.78948081 0.59114381 -1.1785777 -407.9131 0 927000 -407.9131 -407.9131 -0.025541697 -0.025865424 -0.022567826 -0.02819184 -407.9131 0 927100 -407.9131 -407.9131 -0.0036993031 -0.00093665631 -0.0049476209 -0.0052136321 -407.9131 0 927200 -407.9131 -407.9131 -0.00019242093 0.0052420029 -0.0037503538 -0.0020689119 -407.9131 0 927300 -407.9131 -407.9131 -0.0012008661 -0.00084726097 -0.00048242446 -0.002272913 -407.9131 0 927362 -407.9131 -407.9131 1.9509804e-07 2.3035556e-06 1.6402406e-06 -3.358502e-06 -407.9131 0 Loop time of 0.345296 on 1 procs for 823 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.91083554 -407.913096014 -407.913096014 Force two-norm initial, final = 1.01261 3.80879e-09 Force max component initial, final = 0.784388 2.87933e-09 Final line search alpha, max atom move = 1 2.87933e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26303 | 0.26303 | 0.26303 | 0.0 | 76.17 Neigh | 0.023688 | 0.023688 | 0.023688 | 0.0 | 6.86 Comm | 0.0153 | 0.0153 | 0.0153 | 0.0 | 4.43 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.04 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.17 Other | | 0.04257 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927362 -407.83942 -407.83942 486.97138 -108.24116 865.78232 703.37298 -407.83942 0 927400 -407.84147 -407.84147 28.258554 6.7732828 146.6264 -68.624017 -407.84147 0 927500 -407.84161 -407.84161 -8.1375246 3.5260479 -19.09407 -8.8445516 -407.84161 0 927600 -407.84161 -407.84161 1.2307869 1.2381051 1.1267283 1.3275273 -407.84161 0 927700 -407.84161 -407.84161 0.015223341 -0.0015828473 0.021442268 0.025810601 -407.84161 0 927800 -407.84161 -407.84161 -9.5492442e-06 1.7891063e-06 -1.3119741e-05 -1.7317098e-05 -407.84161 0 927837 -407.84161 -407.84161 1.2709904e-05 3.3009079e-05 -3.0770514e-05 3.5891147e-05 -407.84161 0 Loop time of 0.213733 on 1 procs for 475 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.839415507 -407.841611833 -407.841611833 Force two-norm initial, final = 0.977141 5.93269e-08 Force max component initial, final = 0.742399 3.07809e-08 Final line search alpha, max atom move = 1 3.07809e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1583 | 0.1583 | 0.1583 | 0.0 | 74.06 Neigh | 0.02026 | 0.02026 | 0.02026 | 0.0 | 9.48 Comm | 0.0095398 | 0.0095398 | 0.0095398 | 0.0 | 4.46 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.17 Other | | 0.02519 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927837 -407.77195 -407.77195 365.82122 -217.15077 720.25243 594.36201 -407.77195 0 927900 -407.77352 -407.77352 2.8666039 12.970507 23.212499 -27.583194 -407.77352 0 928000 -407.77356 -407.77356 3.2212717 3.9427336 2.925 2.7960816 -407.77356 0 928100 -407.77356 -407.77356 0.012397321 0.13289173 -0.46085121 0.36515144 -407.77356 0 928200 -407.77356 -407.77356 0.058031386 0.058007225 0.096027246 0.020059687 -407.77356 0 928300 -407.77356 -407.77356 -8.5796688e-06 3.4076484e-05 -5.6513949e-05 -3.3015418e-06 -407.77356 0 928373 -407.77356 -407.77356 6.9912429e-07 8.2672785e-08 1.3027251e-06 7.1197497e-07 -407.77356 0 Loop time of 0.225924 on 1 procs for 536 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.771954242 -407.773562913 -407.773562913 Force two-norm initial, final = 0.834654 1.30111e-09 Force max component initial, final = 0.617826 1.11739e-09 Final line search alpha, max atom move = 1 1.11739e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17293 | 0.17293 | 0.17293 | 0.0 | 76.54 Neigh | 0.015307 | 0.015307 | 0.015307 | 0.0 | 6.78 Comm | 0.0098281 | 0.0098281 | 0.0098281 | 0.0 | 4.35 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.05 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.17 Other | | 0.02737 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928373 -407.72004 -407.72004 295.72844 -199.21405 590.27882 496.12054 -407.72004 0 928400 -407.72102 -407.72102 85.04541 2.5603747 118.29801 134.27784 -407.72102 0 928500 -407.72111 -407.72111 -2.5838556 4.0435551 -4.6412982 -7.1538237 -407.72111 0 928600 -407.72112 -407.72112 0.0050484561 2.4020862 -1.2843838 -1.1025571 -407.72112 0 928700 -407.72112 -407.72112 -0.15970182 -0.095688351 -0.42859314 0.045176036 -407.72112 0 928800 -407.72112 -407.72112 0.10894464 0.18875306 0.10100605 0.037074805 -407.72112 0 928875 -407.72112 -407.72112 -0.011815173 0.0039221281 -0.012163405 -0.027204243 -407.72112 0 Loop time of 0.23003 on 1 procs for 502 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 = -407.720041129 -407.721117742 -407.721117742 Force two-norm initial, final = 0.692375 3.35831e-05 Force max component initial, final = 0.506487 2.33447e-05 Final line search alpha, max atom move = 1 2.33447e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17452 | 0.17452 | 0.17452 | 0.0 | 75.87 Neigh | 0.016221 | 0.016221 | 0.016221 | 0.0 | 7.05 Comm | 0.010192 | 0.010192 | 0.010192 | 0.0 | 4.43 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.04 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.18 Other | | 0.0286 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928875 -407.68941 -407.68941 251.27207 -86.953084 438.57514 402.19415 -407.68941 0 928900 -407.68997 -407.68997 -34.147712 -16.313519 -31.426891 -54.702728 -407.68997 0 929000 -407.69004 -407.69004 0.48995841 -0.29501335 1.0867418 0.67814676 -407.69004 0 929100 -407.69004 -407.69004 -0.12350361 0.23094816 -0.69625915 0.094800158 -407.69004 0 929200 -407.69004 -407.69004 0.27300282 0.39025365 0.16746884 0.26128598 -407.69004 0 929300 -407.69004 -407.69004 0.71648299 0.38522749 0.60029823 1.1639232 -407.69004 0 929400 -407.69004 -407.69004 -0.0051420951 -0.40397897 0.19456038 0.19399231 -407.69004 0 929500 -407.69004 -407.69004 -0.10070085 -0.13385961 -0.044882128 -0.1233608 -407.69004 0 929573 -407.69004 -407.69004 0.048008495 0.045002002 0.10941209 -0.010388605 -407.69004 0 Loop time of 0.299007 on 1 procs for 698 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.68940995 -407.690043115 -407.690043115 Force two-norm initial, final = 0.523067 0.000116778 Force max component initial, final = 0.376413 9.39052e-05 Final line search alpha, max atom move = 1 9.39052e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23377 | 0.23377 | 0.23377 | 0.0 | 78.18 Neigh | 0.013522 | 0.013522 | 0.013522 | 0.0 | 4.52 Comm | 0.013089 | 0.013089 | 0.013089 | 0.0 | 4.38 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.04 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.18 Other | | 0.03795 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929573 -407.6791 -407.6791 133.21056 -13.820551 167.76215 245.69007 -407.6791 0 929600 -407.67929 -407.67929 -3.1962147 -4.1062384 -3.9132665 -1.5691391 -407.67929 0 929700 -407.67932 -407.67932 -0.48589441 1.2187688 -1.7429628 -0.93348925 -407.67932 0 929800 -407.67932 -407.67932 -0.11568889 0.69970243 -0.9920524 -0.054716679 -407.67932 0 929900 -407.67932 -407.67932 0.018199769 -0.31089491 0.26335859 0.10213563 -407.67932 0 929955 -407.67932 -407.67932 0.022806259 0.043008293 0.030933222 -0.0055227362 -407.67932 0 Loop time of 0.159054 on 1 procs for 382 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679097456 -407.679319148 -407.679319148 Force two-norm initial, final = 0.260373 4.62022e-05 Force max component initial, final = 0.210909 3.69246e-05 Final line search alpha, max atom move = 1 3.69246e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12224 | 0.12224 | 0.12224 | 0.0 | 76.85 Neigh | 0.0094557 | 0.0094557 | 0.0094557 | 0.0 | 5.94 Comm | 0.0071263 | 0.0071263 | 0.0071263 | 0.0 | 4.48 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.05 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.20 Other | | 0.01985 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929955 -407.68718 -407.68718 -15.81476 22.868503 -135.9586 65.645819 -407.68718 0 930000 -407.68725 -407.68725 -9.0846516 -23.175359 2.3994984 -6.4780945 -407.68725 0 930100 -407.68726 -407.68726 -0.46452784 -1.187292 -0.86917861 0.66288708 -407.68726 0 930200 -407.68726 -407.68726 -0.062779479 -0.050910434 -0.10153272 -0.035895286 -407.68726 0 930298 -407.68726 -407.68726 -0.0067174189 -0.0065205819 -0.011305702 -0.0023259722 -407.68726 0 Loop time of 0.142209 on 1 procs for 343 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.687182062 -407.687258947 -407.687258947 Force two-norm initial, final = 0.135117 1.17352e-05 Force max component initial, final = 0.116723 9.70688e-06 Final line search alpha, max atom move = 1 9.70688e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11373 | 0.11373 | 0.11373 | 0.0 | 79.97 Neigh | 0.0039916 | 0.0039916 | 0.0039916 | 0.0 | 2.81 Comm | 0.0060704 | 0.0060704 | 0.0060704 | 0.0 | 4.27 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.04 Modify | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.19 Other | | 0.0181 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 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 : 930298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930298 -407.71477 -407.71477 -129.39035 90.390203 -390.24527 -88.315996 -407.71477 0 930300 -407.71483 -407.71483 -58.107668 -50.16263 -58.886944 -65.27343 -407.71483 0 930400 -407.71501 -407.71501 -0.80760873 -0.17376424 -0.33573053 -1.9133314 -407.71501 0 930500 -407.71501 -407.71501 -1.7319903 -2.6321029 -1.6738068 -0.89006119 -407.71501 0 930600 -407.71501 -407.71501 0.28072505 0.49552135 0.080762308 0.26589149 -407.71501 0 930700 -407.71501 -407.71501 -0.0085214955 -0.012498001 -0.0060150558 -0.0070514294 -407.71501 0 930766 -407.71501 -407.71501 -0.00086518866 0.0026611234 0.00030762859 -0.005564318 -407.71501 0 Loop time of 0.187532 on 1 procs for 468 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.714774669 -407.715010514 -407.715010514 Force two-norm initial, final = 0.357166 5.33783e-06 Force max component initial, final = 0.335025 4.77636e-06 Final line search alpha, max atom move = 1 4.77636e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15141 | 0.15141 | 0.15141 | 0.0 | 80.74 Neigh | 0.0034945 | 0.0034945 | 0.0034945 | 0.0 | 1.86 Comm | 0.0079472 | 0.0079472 | 0.0079472 | 0.0 | 4.24 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.05 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.19 Other | | 0.02424 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 930766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930766 -407.76264 -407.76264 -221.33124 147.47765 -584.34962 -227.12176 -407.76264 0 930800 -407.76326 -407.76326 -18.481454 -2.2374499 -13.503494 -39.703417 -407.76326 0 930900 -407.76327 -407.76327 0.71147771 -1.4453751 1.7465384 1.8332698 -407.76327 0 931000 -407.76327 -407.76327 0.24802337 -0.085890889 0.76704049 0.062920507 -407.76327 0 931100 -407.76327 -407.76327 0.012516609 0.0047054344 0.044673895 -0.011829503 -407.76327 0 931200 -407.76327 -407.76327 -0.00093298926 -0.004153955 0.00044823721 0.00090674999 -407.76327 0 931300 -407.76327 -407.76327 -0.0033766193 0.013290362 -0.029367377 0.0059471567 -407.76327 0 931400 -407.76327 -407.76327 -3.0874185e-05 0.00015130878 2.0129821e-06 -0.00024594431 -407.76327 0 931500 -407.76327 -407.76327 -3.7423855e-05 -1.3334888e-05 -1.7984093e-05 -8.0952585e-05 -407.76327 0 931558 -407.76327 -407.76327 -4.5240965e-09 1.8734548e-09 1.7076977e-08 -3.2522721e-08 -407.76327 0 Loop time of 0.320403 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.762640279 -407.763270544 -407.763270544 Force two-norm initial, final = 0.561508 5.19227e-11 Force max component initial, final = 0.501605 2.79129e-11 Final line search alpha, max atom move = 1 2.79129e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25434 | 0.25434 | 0.25434 | 0.0 | 79.38 Neigh | 0.010893 | 0.010893 | 0.010893 | 0.0 | 3.40 Comm | 0.013655 | 0.013655 | 0.013655 | 0.0 | 4.26 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.04 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.18 Other | | 0.0408 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931558 -407.82498 -407.82498 -346.13503 105.28934 -762.7095 -380.98492 -407.82498 0 931600 -407.82612 -407.82612 2.4569642 2.7868297 0.68457774 3.8994852 -407.82612 0 931700 -407.82614 -407.82614 0.27364097 -0.043034171 -0.77441513 1.6383722 -407.82614 0 931800 -407.82614 -407.82614 -0.2645914 -0.27700668 -0.30415616 -0.21261137 -407.82614 0 931900 -407.82614 -407.82614 0.0036447887 -0.01484299 -0.0039069396 0.029684295 -407.82614 0 932000 -407.82614 -407.82614 -0.0021916633 -0.0030923494 -0.0034400781 -4.2562503e-05 -407.82614 0 932025 -407.82614 -407.82614 2.6059721e-05 2.6926989e-05 3.2187128e-05 1.9065046e-05 -407.82614 0 Loop time of 0.197153 on 1 procs for 467 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.82497941 -407.826140027 -407.826140027 Force two-norm initial, final = 0.750104 2.25364e-07 Force max component initial, final = 0.654589 6.14367e-08 Final line search alpha, max atom move = 1 6.14367e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15162 | 0.15162 | 0.15162 | 0.0 | 76.91 Neigh | 0.012477 | 0.012477 | 0.012477 | 0.0 | 6.33 Comm | 0.0085943 | 0.0085943 | 0.0085943 | 0.0 | 4.36 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.18 Other | | 0.02403 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932025 -407.88984 -407.88984 -459.60992 4.8924613 -883.83554 -499.8867 -407.88984 0 932100 -407.89144 -407.89144 -9.2207855 -6.806066 -12.047369 -8.8089212 -407.89144 0 932200 -407.89145 -407.89145 -1.0424788 0.18643839 -1.841103 -1.4727717 -407.89145 0 932300 -407.89145 -407.89145 -0.26506663 -0.3989363 0.069491619 -0.46575519 -407.89145 0 932400 -407.89145 -407.89145 0.04422164 -0.1523746 0.25476078 0.030278741 -407.89145 0 932500 -407.89145 -407.89145 -0.00023247263 -0.0017503884 0.0018570625 -0.00080409201 -407.89145 0 932600 -407.89145 -407.89145 -5.8630761e-06 -7.8977163e-06 5.4115769e-06 -1.5103089e-05 -407.89145 0 932700 -407.89145 -407.89145 -6.44723e-09 -9.8083488e-09 -1.6738448e-08 7.2051071e-09 -407.89145 0 932721 -407.89145 -407.89145 1.1048371e-10 2.4425729e-08 -4.5355217e-08 2.126094e-08 -407.89145 0 Loop time of 0.284103 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.88983815 -407.891451328 -407.891451328 Force two-norm initial, final = 0.887135 5.08222e-11 Force max component initial, final = 0.758357 3.89224e-11 Final line search alpha, max atom move = 1 3.89224e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22493 | 0.22493 | 0.22493 | 0.0 | 79.17 Neigh | 0.01066 | 0.01066 | 0.01066 | 0.0 | 3.75 Comm | 0.012185 | 0.012185 | 0.012185 | 0.0 | 4.29 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.05 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.20 Other | | 0.03564 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932721 -407.94652 -407.94652 -470.93245 -15.007358 -885.07835 -512.71165 -407.94652 0 932800 -407.94808 -407.94808 -1.8612405 -8.5565043 1.3088843 1.6638986 -407.94808 0 932900 -407.94809 -407.94809 -0.89180595 -0.92298914 -1.5486262 -0.20380254 -407.94809 0 933000 -407.94809 -407.94809 -0.0041232623 -0.36418426 -0.012875864 0.36469034 -407.94809 0 933100 -407.94809 -407.94809 0.014997123 -0.041125254 0.093806991 -0.007690366 -407.94809 0 933138 -407.94809 -407.94809 0.0016919975 0.0043299676 -0.0021641763 0.0029102013 -407.94809 0 Loop time of 0.187001 on 1 procs for 417 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.946520291 -407.948092886 -407.948092886 Force two-norm initial, final = 0.893075 5.55088e-06 Force max component initial, final = 0.759196 3.71229e-06 Final line search alpha, max atom move = 1 3.71229e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14408 | 0.14408 | 0.14408 | 0.0 | 77.05 Neigh | 0.01132 | 0.01132 | 0.01132 | 0.0 | 6.05 Comm | 0.0082331 | 0.0082331 | 0.0082331 | 0.0 | 4.40 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.04 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.19 Other | | 0.02295 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933138 -407.98789 -407.98789 -398.30233 47.255737 -798.52485 -443.63787 -407.98789 0 933200 -407.98904 -407.98904 5.857975 33.310552 -12.654854 -3.0817727 -407.98904 0 933300 -407.98905 -407.98905 -1.8487953 -3.5833402 0.20903691 -2.1720827 -407.98905 0 933400 -407.98905 -407.98905 -0.43264984 -0.45240421 -0.055963191 -0.78958212 -407.98905 0 933500 -407.98905 -407.98905 0.00023935082 0.0010738125 -0.0010571472 0.0007013871 -407.98905 0 933572 -407.98905 -407.98905 3.4188403e-07 8.8171666e-06 9.4271364e-06 -1.7218651e-05 -407.98905 0 Loop time of 0.194734 on 1 procs for 434 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.987889172 -407.989047256 -407.989047256 Force two-norm initial, final = 0.796873 2.11137e-08 Force max component initial, final = 0.684752 1.47622e-08 Final line search alpha, max atom move = 1 1.47622e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15178 | 0.15178 | 0.15178 | 0.0 | 77.94 Neigh | 0.011352 | 0.011352 | 0.011352 | 0.0 | 5.83 Comm | 0.0082409 | 0.0082409 | 0.0082409 | 0.0 | 4.23 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.05 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.19 Other | | 0.02291 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933572 -408.00974 -408.00974 -301.17555 153.85801 -714.45681 -342.92786 -408.00974 0 933600 -408.01046 -408.01046 -10.604376 -4.3200201 -21.129573 -6.3635365 -408.01046 0 933700 -408.01047 -408.01047 -0.50127466 -0.49512804 -0.93352791 -0.075168045 -408.01047 0 933800 -408.01047 -408.01047 0.80386184 0.70897364 0.84713538 0.85547648 -408.01047 0 933900 -408.01047 -408.01047 -0.11152355 -0.097120135 -0.26714006 0.029689546 -408.01047 0 934000 -408.01047 -408.01047 -0.0031876821 -0.038021753 0.0086659502 0.019792757 -408.01047 0 934100 -408.01047 -408.01047 -0.0007513068 -0.001879307 0.00033590498 -0.00071051834 -408.01047 0 934186 -408.01047 -408.01047 -1.7429057e-05 2.4477712e-05 -5.0325557e-05 -2.6439326e-05 -408.01047 0 Loop time of 0.270131 on 1 procs for 614 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.009740491 -408.01047165 -408.01047165 Force two-norm initial, final = 0.700144 7.16084e-08 Force max component initial, final = 0.612511 4.31549e-08 Final line search alpha, max atom move = 1 4.31549e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21999 | 0.21999 | 0.21999 | 0.0 | 81.44 Neigh | 0.0047264 | 0.0047264 | 0.0047264 | 0.0 | 1.75 Comm | 0.010868 | 0.010868 | 0.010868 | 0.0 | 4.02 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.04 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.21 Other | | 0.03387 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 934186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934186 -408.00893 -408.00893 -93.193566 455.37904 -605.16176 -129.79798 -408.00893 0 934200 -408.0093 -408.0093 -49.705587 -125.96753 -23.695419 0.54618901 -408.0093 0 934300 -408.00932 -408.00932 1.6066056 -0.34877218 1.6999553 3.4686338 -408.00932 0 934400 -408.00932 -408.00932 -0.075457335 -0.044254128 -0.10995619 -0.072161688 -408.00932 0 934500 -408.00932 -408.00932 -0.14038861 -0.055643149 -0.36754933 0.0020266407 -408.00932 0 934562 -408.00932 -408.00932 -0.0054974384 0.0064201268 -0.014058518 -0.0088539235 -408.00932 0 Loop time of 0.177048 on 1 procs for 376 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.008928504 -408.009317913 -408.009317913 Force two-norm initial, final = 0.661459 2.33713e-05 Force max component initial, final = 0.518713 1.20548e-05 Final line search alpha, max atom move = 1 1.20548e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14162 | 0.14162 | 0.14162 | 0.0 | 79.99 Neigh | 0.0052729 | 0.0052729 | 0.0052729 | 0.0 | 2.98 Comm | 0.0073254 | 0.0073254 | 0.0073254 | 0.0 | 4.14 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.19 Other | | 0.02243 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934562 -407.9815 -407.9815 255.91624 983.68508 -472.18127 256.24491 -407.9815 0 934600 -407.98252 -407.98252 -0.053074341 0.73042936 0.30027174 -1.1899241 -407.98252 0 934700 -407.98254 -407.98254 -2.0062947 -5.9777343 -0.98595825 0.94480851 -407.98254 0 934800 -407.98254 -407.98254 -1.6481067 0.77504395 -4.7478637 -0.97150041 -407.98254 0 934900 -407.98254 -407.98254 -0.016864907 -0.065423195 0.11377883 -0.098950357 -407.98254 0 935000 -407.98254 -407.98254 -0.00030295653 -0.00034002352 -0.00043225804 -0.00013658802 -407.98254 0 935100 -407.98254 -407.98254 -6.109983e-07 -1.5145564e-06 -1.2154956e-06 8.970571e-07 -407.98254 0 935200 -407.98254 -407.98254 -1.9860768e-08 3.3538935e-07 -2.4782996e-07 -1.4714169e-07 -407.98254 0 935300 -407.98254 -407.98254 1.8174917e-09 -1.0483685e-09 3.1154138e-09 3.3854296e-09 -407.98254 0 935357 -407.98254 -407.98254 -4.4328338e-09 -3.2660087e-09 -4.8553661e-09 -5.1771267e-09 -407.98254 0 Loop time of 0.329391 on 1 procs for 795 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.98149783 -407.982542558 -407.982542558 Force two-norm initial, final = 0.967861 9.24078e-12 Force max component initial, final = 0.843109 4.43787e-12 Final line search alpha, max atom move = 1 4.43787e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26803 | 0.26803 | 0.26803 | 0.0 | 81.37 Neigh | 0.0068326 | 0.0068326 | 0.0068326 | 0.0 | 2.07 Comm | 0.013273 | 0.013273 | 0.013273 | 0.0 | 4.03 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.19 Other | | 0.0405 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935357 -407.92392 -407.92392 623.23084 1515.4398 -343.87903 698.13176 -407.92392 0 935400 -407.92712 -407.92712 5.7639938 7.8155414 5.0743998 4.4020403 -407.92712 0 935500 -407.92716 -407.92716 3.5966847 5.0496091 -0.15990479 5.9003499 -407.92716 0 935600 -407.92717 -407.92717 5.1539494 5.2910194 8.8500777 1.3207512 -407.92717 0 935700 -407.92717 -407.92717 -0.0064018957 0.26011118 -0.43422058 0.15490371 -407.92717 0 935800 -407.92717 -407.92717 -0.10650602 -0.10699764 -0.080738565 -0.13178184 -407.92717 0 935845 -407.92717 -407.92717 0.046347319 0.069598455 0.049691326 0.019752178 -407.92717 0 Loop time of 0.213921 on 1 procs for 488 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 = -407.923920877 -407.927167921 -407.927167921 Force two-norm initial, final = 1.47842 7.68211e-05 Force max component initial, final = 1.29905 5.96308e-05 Final line search alpha, max atom move = 1 5.96308e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16753 | 0.16753 | 0.16753 | 0.0 | 78.31 Neigh | 0.012242 | 0.012242 | 0.012242 | 0.0 | 5.72 Comm | 0.0088003 | 0.0088003 | 0.0088003 | 0.0 | 4.11 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.16 Other | | 0.02493 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935845 -407.83893 -407.83893 794.85283 1663.944 -253.93301 974.54745 -407.83893 0 935900 -407.84428 -407.84428 -67.337729 -19.7018 -127.24522 -55.066167 -407.84428 0 936000 -407.84436 -407.84436 3.0836681 -17.726574 1.8280347 25.149544 -407.84436 0 936100 -407.84437 -407.84437 0.14002182 0.56440704 -1.164182 1.0198405 -407.84437 0 936200 -407.84437 -407.84437 0.013736154 -0.13579344 -0.046347473 0.22334937 -407.84437 0 936300 -407.84437 -407.84437 -0.034225646 -0.0130911 -0.0058507386 -0.083735101 -407.84437 0 936400 -407.84437 -407.84437 -0.0080239085 0.00079168891 0.014995477 -0.039858891 -407.84437 0 936500 -407.84437 -407.84437 -0.0025661832 -0.0019487674 -0.0014475722 -0.00430221 -407.84437 0 936600 -407.84437 -407.84437 -0.00018186629 -0.00022456609 -0.00012257401 -0.00019845875 -407.84437 0 936666 -407.84437 -407.84437 -2.338377e-08 5.6644661e-07 -6.4320833e-07 6.6104088e-09 -407.84437 0 Loop time of 0.346691 on 1 procs for 821 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.838926754 -407.844370756 -407.844370756 Force two-norm initial, final = 1.69516 8.74745e-10 Force max component initial, final = 1.42684 5.52111e-10 Final line search alpha, max atom move = 1 5.52111e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27786 | 0.27786 | 0.27786 | 0.0 | 80.15 Neigh | 0.012692 | 0.012692 | 0.012692 | 0.0 | 3.66 Comm | 0.014049 | 0.014049 | 0.014049 | 0.0 | 4.05 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.17 Other | | 0.04139 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936666 -407.73836 -407.73836 686.17601 1258.8777 -198.38018 998.03051 -407.73836 0 936700 -407.74379 -407.74379 -32.778249 -31.939736 -25.283325 -41.111685 -407.74379 0 936800 -407.74397 -407.74397 1.5583401 2.147086 1.0032062 1.524728 -407.74397 0 936900 -407.74398 -407.74398 0.44151942 0.44087353 -0.52409527 1.40778 -407.74398 0 937000 -407.74398 -407.74398 0.049974863 0.13281831 0.023614623 -0.0065083413 -407.74398 0 937100 -407.74398 -407.74398 0.00030894477 0.00024159203 0.00035324484 0.00033199743 -407.74398 0 937200 -407.74398 -407.74398 7.9767783e-06 2.873973e-05 -5.0578127e-06 2.4841726e-07 -407.74398 0 937271 -407.74398 -407.74398 -3.9858099e-06 -5.8052721e-07 -4.0588867e-06 -7.3180158e-06 -407.74398 0 Loop time of 0.273281 on 1 procs for 605 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.738364024 -407.743979481 -407.743979481 Force two-norm initial, final = 1.42263 7.27349e-09 Force max component initial, final = 1.08002 6.28012e-09 Final line search alpha, max atom move = 1 6.28012e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21331 | 0.21331 | 0.21331 | 0.0 | 78.05 Neigh | 0.016999 | 0.016999 | 0.016999 | 0.0 | 6.22 Comm | 0.011193 | 0.011193 | 0.011193 | 0.0 | 4.10 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.17 Other | | 0.03122 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937271 -407.62819 -407.62819 102.34196 -82.633378 -203.58483 593.2441 -407.62819 0 937300 -407.63081 -407.63081 86.089472 45.929388 39.351237 172.98779 -407.63081 0 937400 -407.63093 -407.63093 -8.6228037 -5.3106775 -7.2053713 -13.352362 -407.63093 0 937500 -407.63094 -407.63094 0.5833076 1.0213089 0.84075829 -0.11214434 -407.63094 0 937600 -407.63095 -407.63095 -0.21645957 -0.21159142 -0.27575046 -0.16203682 -407.63095 0 937700 -407.63095 -407.63095 -0.044067086 -0.047972024 -0.03968849 -0.044540743 -407.63095 0 937800 -407.63095 -407.63095 0.0055203786 0.00044712805 0.020676602 -0.0045625947 -407.63095 0 937900 -407.63095 -407.63095 0.00063358424 0.0010715198 6.3366886e-06 0.00082289627 -407.63095 0 938000 -407.63095 -407.63095 -8.0826316e-08 2.6194041e-09 -3.8803638e-07 1.4293803e-07 -407.63095 0 938100 -407.63095 -407.63095 -1.2582027e-08 -3.9093658e-08 6.2114498e-08 -6.076692e-08 -407.63095 0 938150 -407.63095 -407.63095 2.0283158e-08 9.6400823e-09 3.2599001e-08 1.8610391e-08 -407.63095 0 Loop time of 0.40076 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.628189015 -407.630945489 -407.630945489 Force two-norm initial, final = 0.586257 3.35991e-11 Force max component initial, final = 0.509194 2.79848e-11 Final line search alpha, max atom move = 1 2.79848e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3145 | 0.3145 | 0.3145 | 0.0 | 78.48 Neigh | 0.022864 | 0.022864 | 0.022864 | 0.0 | 5.71 Comm | 0.016342 | 0.016342 | 0.016342 | 0.0 | 4.08 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.05 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.17 Other | | 0.04618 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938150 -407.50231 -407.50231 -568.75642 -1545.6096 -270.85559 110.19597 -407.50231 0 938200 -407.50315 -407.50315 -1.5443179 -2.5454372 -2.5400034 0.45248694 -407.50315 0 938300 -407.50316 -407.50316 2.033296 0.84773247 2.5770965 2.675059 -407.50316 0 938400 -407.50316 -407.50316 -0.27391118 0.21045667 -0.74806038 -0.28412984 -407.50316 0 938500 -407.50316 -407.50316 -0.36477366 0.0092402303 -0.55086326 -0.55269795 -407.50316 0 938600 -407.50316 -407.50316 -0.062539176 -0.016350131 -0.18471794 0.013450539 -407.50316 0 938700 -407.50316 -407.50316 -0.0020704138 0.037695915 -0.011560811 -0.032346345 -407.50316 0 938800 -407.50316 -407.50316 0.028416611 0.030926467 0.019683519 0.034639847 -407.50316 0 938900 -407.50316 -407.50316 0.01104521 0.011581105 0.011085341 0.010469184 -407.50316 0 939000 -407.50316 -407.50316 0.00046740093 0.00032511688 0.00016034982 0.00091673609 -407.50316 0 939100 -407.50316 -407.50316 5.2983822e-08 2.3297659e-06 -2.6913176e-06 5.2050316e-07 -407.50316 0 939191 -407.50316 -407.50316 7.5003835e-10 -3.05553e-09 7.7369193e-10 4.5319531e-09 -407.50316 0 Loop time of 0.446057 on 1 procs for 1041 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.502313855 -407.503159863 -407.503159863 Force two-norm initial, final = 1.3523 8.90181e-12 Force max component initial, final = 1.32672 3.88759e-12 Final line search alpha, max atom move = 1 3.88759e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36336 | 0.36336 | 0.36336 | 0.0 | 81.46 Neigh | 0.0070515 | 0.0070515 | 0.0070515 | 0.0 | 1.58 Comm | 0.018388 | 0.018388 | 0.018388 | 0.0 | 4.12 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.04 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.19 Other | | 0.05622 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939191 -407.36611 -407.36611 -768.17586 -2014.3093 -317.44454 27.226303 -407.36611 0 939200 -407.36708 -407.36708 23.370258 28.620197 32.019247 9.4713298 -407.36708 0 939300 -407.3671 -407.3671 -0.22136094 -2.2142153 0.4781671 1.0719654 -407.3671 0 939400 -407.3671 -407.3671 -0.078106107 -1.150822 0.99953034 -0.083026654 -407.3671 0 939500 -407.3671 -407.3671 -0.00067754153 0.0096930019 -0.012635678 0.00091005197 -407.3671 0 939600 -407.3671 -407.3671 3.7618367e-06 6.1965451e-06 6.5529163e-06 -1.4639515e-06 -407.3671 0 939646 -407.3671 -407.3671 -1.7464642e-08 -1.1400134e-07 4.8906446e-08 1.270097e-08 -407.3671 0 Loop time of 0.196837 on 1 procs for 455 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.366106455 -407.367098947 -407.367098947 Force two-norm initial, final = 1.75031 1.68641e-10 Force max component initial, final = 1.72836 9.78728e-11 Final line search alpha, max atom move = 1 9.78728e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15673 | 0.15673 | 0.15673 | 0.0 | 79.62 Neigh | 0.0072348 | 0.0072348 | 0.0072348 | 0.0 | 3.68 Comm | 0.0082448 | 0.0082448 | 0.0082448 | 0.0 | 4.19 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.05 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.17 Other | | 0.02421 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939646 -407.38376 -407.38376 13.483918 72.368455 77.999611 -109.91631 -407.38376 0 939700 -407.38381 -407.38381 1.3156177 1.222102 -0.67097962 3.3957307 -407.38381 0 939800 -407.38381 -407.38381 0.037596717 0.12555166 0.12012017 -0.13288168 -407.38381 0 939900 -407.38381 -407.38381 0.059050934 0.047839482 0.1463572 -0.017043876 -407.38381 0 940000 -407.38381 -407.38381 -0.0016544204 -0.0016772834 -0.001884881 -0.0014010967 -407.38381 0 940016 -407.38381 -407.38381 0.00059041387 -0.010060912 -0.0032481951 0.015080348 -407.38381 0 Loop time of 0.153611 on 1 procs for 370 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.383759753 -407.383808451 -407.383808451 Force two-norm initial, final = 0.133775 1.58312e-05 Force max component initial, final = 0.0942622 1.29334e-05 Final line search alpha, max atom move = 1 1.29334e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12406 | 0.12406 | 0.12406 | 0.0 | 80.76 Neigh | 0.0044317 | 0.0044317 | 0.0044317 | 0.0 | 2.89 Comm | 0.0062242 | 0.0062242 | 0.0062242 | 0.0 | 4.05 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.05 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.17 Other | | 0.01856 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 940016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940016 -407.2521 -407.2521 -556.73978 -1643.9518 -282.06409 255.79659 -407.2521 0 940100 -407.25326 -407.25326 -4.1953027 -4.4194738 4.1336149 -12.300049 -407.25326 0 940200 -407.25327 -407.25327 -0.7240053 -0.84654342 -1.5713675 0.24589499 -407.25327 0 940300 -407.25327 -407.25327 0.13650626 0.071339664 -0.61653921 0.95471831 -407.25327 0 940400 -407.25327 -407.25327 -0.077137688 -0.080270823 -0.12425423 -0.026888014 -407.25327 0 940500 -407.25327 -407.25327 0.37697023 0.36459886 0.58754123 0.1787706 -407.25327 0 940575 -407.25327 -407.25327 -0.014184609 -0.0074420276 0.006660166 -0.041771966 -407.25327 0 Loop time of 0.238346 on 1 procs for 559 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.252098388 -407.253274104 -407.253274104 Force two-norm initial, final = 1.45062 5.37608e-05 Force max component initial, final = 1.40983 3.57985e-05 Final line search alpha, max atom move = 1 3.57985e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19048 | 0.19048 | 0.19048 | 0.0 | 79.92 Neigh | 0.0092156 | 0.0092156 | 0.0092156 | 0.0 | 3.87 Comm | 0.0096517 | 0.0096517 | 0.0096517 | 0.0 | 4.05 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.17 Other | | 0.02852 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940575 -407.13182 -407.13182 -258.62565 -1123.8983 -200.92104 548.94243 -407.13182 0 940600 -407.1335 -407.1335 -8.5068513 24.426783 33.437282 -83.384619 -407.1335 0 940700 -407.13363 -407.13363 -0.59175363 -1.986773 3.8428041 -3.631292 -407.13363 0 940800 -407.13364 -407.13364 0.040516961 -1.9575682 1.7432152 0.33590389 -407.13364 0 940900 -407.13364 -407.13364 -2.481909 -2.8634669 -3.526598 -1.0556622 -407.13364 0 941000 -407.13364 -407.13364 -0.00066712048 0.011372427 -0.0069946915 -0.0063790967 -407.13364 0 941058 -407.13364 -407.13364 -0.00072386051 -0.00012490612 0.00050699423 -0.0025536696 -407.13364 0 Loop time of 0.210643 on 1 procs for 483 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.131819604 -407.133639359 -407.133639359 Force two-norm initial, final = 1.09801 2.79658e-06 Force max component initial, final = 0.963494 2.18817e-06 Final line search alpha, max atom move = 1 2.18817e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16641 | 0.16641 | 0.16641 | 0.0 | 79.00 Neigh | 0.010718 | 0.010718 | 0.010718 | 0.0 | 5.09 Comm | 0.0086443 | 0.0086443 | 0.0086443 | 0.0 | 4.10 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.04 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.16 Other | | 0.02445 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 941058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941058 -407.02785 -407.02785 -54.838144 -735.83412 -133.55895 704.87863 -407.02785 0 941100 -407.03004 -407.03004 39.961491 75.249946 -62.200336 106.83486 -407.03004 0 941200 -407.03018 -407.03018 2.8729533 1.9811412 0.446439 6.1912797 -407.03018 0 941300 -407.03018 -407.03018 1.6167108 -3.0008978 4.5048638 3.3461664 -407.03018 0 941400 -407.03018 -407.03018 -0.26391941 -0.46576384 -0.46232156 0.13632718 -407.03018 0 941500 -407.03018 -407.03018 0.017415403 0.017094884 0.040140512 -0.0049891865 -407.03018 0 941600 -407.03018 -407.03018 -3.4415522e-06 -3.5071097e-06 -3.2683292e-05 2.5865746e-05 -407.03018 0 941700 -407.03018 -407.03018 -3.8421656e-06 -2.6224947e-05 3.8213323e-05 -2.3514872e-05 -407.03018 0 941800 -407.03018 -407.03018 2.7103073e-07 2.4079224e-07 2.4746767e-07 3.2483228e-07 -407.03018 0 941880 -407.03018 -407.03018 -8.5608006e-09 -1.0288661e-08 -9.8923749e-09 -5.5013665e-09 -407.03018 0 Loop time of 0.375764 on 1 procs for 822 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.027849842 -407.030184723 -407.030184723 Force two-norm initial, final = 0.902038 1.54394e-11 Force max component initial, final = 0.63074 8.82306e-12 Final line search alpha, max atom move = 1 8.82306e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29588 | 0.29588 | 0.29588 | 0.0 | 78.74 Neigh | 0.020084 | 0.020084 | 0.020084 | 0.0 | 5.34 Comm | 0.015259 | 0.015259 | 0.015259 | 0.0 | 4.06 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.04 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.17 Other | | 0.04376 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941880 -406.94259 -406.94259 63.395704 -485.56279 -80.945685 756.69559 -406.94259 0 941900 -406.9448 -406.9448 -29.083705 12.109678 99.135522 -198.49632 -406.9448 0 942000 -406.94506 -406.94506 -0.17598173 -3.0738066 4.0027354 -1.456874 -406.94506 0 942100 -406.94506 -406.94506 0.72552536 -1.8251149 2.890532 1.111159 -406.94506 0 942200 -406.94506 -406.94506 0.050756529 -0.068509157 0.15535607 0.065422675 -406.94506 0 942300 -406.94506 -406.94506 -0.090141216 -0.05962963 -0.14808188 -0.062712135 -406.94506 0 942315 -406.94506 -406.94506 0.00092922133 0.0028523299 -0.0098341813 0.0097695154 -406.94506 0 Loop time of 0.20346 on 1 procs for 435 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.942591499 -406.945060324 -406.945060324 Force two-norm initial, final = 0.799636 1.49016e-05 Force max component initial, final = 0.648648 8.43056e-06 Final line search alpha, max atom move = 1 8.43056e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15411 | 0.15411 | 0.15411 | 0.0 | 75.74 Neigh | 0.017616 | 0.017616 | 0.017616 | 0.0 | 8.66 Comm | 0.008548 | 0.008548 | 0.008548 | 0.0 | 4.20 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.04 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.17 Other | | 0.02275 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942315 -406.87676 -406.87676 131.243 -287.61874 -38.839564 720.18731 -406.87676 0 942400 -406.87892 -406.87892 10.611732 7.9473653 11.760714 12.127118 -406.87892 0 942500 -406.87895 -406.87895 0.8994538 -0.17343954 0.84446228 2.0273387 -406.87895 0 942600 -406.87895 -406.87895 0.070184046 0.60598797 -0.2325492 -0.16288663 -406.87895 0 942700 -406.87895 -406.87895 0.072456574 0.048060494 0.15628973 0.0130195 -406.87895 0 942800 -406.87895 -406.87895 0.00072000807 0.0023397644 0.011352732 -0.011532472 -406.87895 0 942900 -406.87895 -406.87895 0.00012195725 0.00017661364 6.2780238e-05 0.00012647786 -406.87895 0 943000 -406.87895 -406.87895 9.4632085e-07 -1.4545299e-07 5.7570376e-07 2.4087118e-06 -406.87895 0 943021 -406.87895 -406.87895 2.4401665e-06 2.2306101e-06 2.3127726e-06 2.7771169e-06 -406.87895 0 Loop time of 0.315491 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.876763017 -406.878946769 -406.878946769 Force two-norm initial, final = 0.692537 3.6962e-09 Force max component initial, final = 0.617431 2.3806e-09 Final line search alpha, max atom move = 1 2.3806e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25212 | 0.25212 | 0.25212 | 0.0 | 79.91 Neigh | 0.012737 | 0.012737 | 0.012737 | 0.0 | 4.04 Comm | 0.012695 | 0.012695 | 0.012695 | 0.0 | 4.02 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.04 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.17 Other | | 0.0373 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943021 -406.83012 -406.83012 141.66457 -158.73752 -13.615749 597.34698 -406.83012 0 943100 -406.83158 -406.83158 -6.5633863 0.80861498 -19.110408 -1.3883657 -406.83158 0 943200 -406.83162 -406.83162 1.5080006 2.9552151 -0.59855085 2.1673374 -406.83162 0 943300 -406.83162 -406.83162 -0.70919219 0.3288579 0.27044544 -2.7268799 -406.83162 0 943400 -406.83162 -406.83162 -0.081822447 -0.26954327 0.0074628145 0.016613115 -406.83162 0 943500 -406.83162 -406.83162 -0.012905643 -0.043869925 0.017731458 -0.012578463 -406.83162 0 943524 -406.83162 -406.83162 -0.015834765 0.02052957 -0.050968427 -0.017065438 -406.83162 0 Loop time of 0.22748 on 1 procs for 503 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.830115534 -406.831623824 -406.831623824 Force two-norm initial, final = 0.553518 4.98557e-05 Force max component initial, final = 0.512204 4.37096e-05 Final line search alpha, max atom move = 1 4.37096e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17469 | 0.17469 | 0.17469 | 0.0 | 76.80 Neigh | 0.017421 | 0.017421 | 0.017421 | 0.0 | 7.66 Comm | 0.0094676 | 0.0094676 | 0.0094676 | 0.0 | 4.16 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.14 Other | | 0.02551 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943524 -406.80077 -406.80077 115.26104 -75.380243 0.34331338 420.82004 -406.80077 0 943600 -406.80152 -406.80152 -13.108348 -22.623644 -22.44153 5.7401291 -406.80152 0 943700 -406.80153 -406.80153 1.5110298 1.3848827 1.813715 1.3344918 -406.80153 0 943800 -406.80153 -406.80153 -0.19407334 0.089759358 0.20431076 -0.87629016 -406.80153 0 943900 -406.80153 -406.80153 -0.19639297 -0.048126111 -0.6513894 0.11033659 -406.80153 0 943961 -406.80153 -406.80153 -6.7912809e-05 -0.010941504 -0.010586506 0.021324271 -406.80153 0 Loop time of 0.19529 on 1 procs for 437 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.800769316 -406.801527092 -406.801527092 Force two-norm initial, final = 0.383717 3.5435e-05 Force max component initial, final = 0.360896 1.82872e-05 Final line search alpha, max atom move = 1 1.82872e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1527 | 0.1527 | 0.1527 | 0.0 | 78.19 Neigh | 0.011844 | 0.011844 | 0.011844 | 0.0 | 6.06 Comm | 0.0080383 | 0.0080383 | 0.0080383 | 0.0 | 4.12 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.15 Other | | 0.02234 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943961 -406.78657 -406.78657 68.804334 -22.894361 5.5030498 223.80431 -406.78657 0 944000 -406.78681 -406.78681 -6.2263011 -8.1611125 -9.6759378 -0.84185297 -406.78681 0 944100 -406.78682 -406.78682 0.23132905 -0.714448 0.37634284 1.0320923 -406.78682 0 944200 -406.78683 -406.78683 0.16523282 0.20110277 0.13837196 0.15622372 -406.78683 0 944300 -406.78683 -406.78683 -0.044123593 0.082376724 -0.068563296 -0.14618421 -406.78683 0 944400 -406.78683 -406.78683 0.00027355982 -0.00037830087 -0.00035786215 0.0015568425 -406.78683 0 944500 -406.78683 -406.78683 7.0607233e-08 3.3066694e-07 4.9340365e-07 -6.1224889e-07 -406.78683 0 944516 -406.78683 -406.78683 1.3202101e-06 1.2338562e-06 1.0120884e-06 1.7146856e-06 -406.78683 0 Loop time of 0.239893 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.78656782 -406.786826112 -406.786826112 Force two-norm initial, final = 0.204028 2.16069e-09 Force max component initial, final = 0.191958 1.47068e-09 Final line search alpha, max atom move = 1 1.47068e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19045 | 0.19045 | 0.19045 | 0.0 | 79.39 Neigh | 0.011279 | 0.011279 | 0.011279 | 0.0 | 4.70 Comm | 0.0097272 | 0.0097272 | 0.0097272 | 0.0 | 4.05 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.04 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.16 Other | | 0.02795 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944516 -406.78652 -406.78652 1.3275288 -0.3815837 0.17510444 4.1890657 -406.78652 0 944600 -406.78659 -406.78659 -0.11213272 -0.49655535 -0.17192549 0.33208269 -406.78659 0 944700 -406.78659 -406.78659 0.047541365 -3.9507755 0.82320278 3.2701969 -406.78659 0 944800 -406.78659 -406.78659 -0.0349325 -0.037609325 -0.083854472 0.016666298 -406.78659 0 944900 -406.78659 -406.78659 0.0013427141 -0.038151394 0.0022221306 0.039957406 -406.78659 0 944939 -406.78659 -406.78659 0.0034435736 0.0028608261 0.0030589678 0.0044109269 -406.78659 0 Loop time of 0.185199 on 1 procs for 423 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.78652399 -406.786588776 -406.786588776 Force two-norm initial, final = 0.0330846 6.44288e-06 Force max component initial, final = 0.0120133 3.78354e-06 Final line search alpha, max atom move = 1 3.78354e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15133 | 0.15133 | 0.15133 | 0.0 | 81.71 Neigh | 0.0039821 | 0.0039821 | 0.0039821 | 0.0 | 2.15 Comm | 0.0073197 | 0.0073197 | 0.0073197 | 0.0 | 3.95 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.19 Other | | 0.02214 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 944939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944939 -406.80056 -406.80056 -64.541182 22.367491 -4.4823852 -211.50865 -406.80056 0 945000 -406.80079 -406.80079 1.0190438 -6.9172269 10.572211 -0.59785273 -406.80079 0 945100 -406.8008 -406.8008 0.90796826 1.376913 0.99014407 0.35684773 -406.8008 0 945200 -406.8008 -406.8008 -0.059720745 -0.27177758 -0.13077591 0.22339125 -406.8008 0 945300 -406.8008 -406.8008 0.18292476 0.13823867 0.11021793 0.30031766 -406.8008 0 945400 -406.8008 -406.8008 0.00074884688 0.00046012083 0.00072467859 0.0010617412 -406.8008 0 945500 -406.8008 -406.8008 0.00011045329 6.6485355e-05 6.9229792e-05 0.00019564471 -406.8008 0 945600 -406.8008 -406.8008 1.6599565e-06 8.2991222e-07 -1.2959391e-06 5.4458963e-06 -406.8008 0 945700 -406.8008 -406.8008 -8.4585115e-10 1.1902301e-10 1.3577748e-08 -1.6234325e-08 -406.8008 0 945800 -406.8008 -406.8008 -1.0304993e-09 -5.9073569e-10 7.1449332e-09 -9.6456954e-09 -406.8008 0 945814 -406.8008 -406.8008 -9.5718927e-09 -1.2797075e-08 -8.6454099e-09 -7.2731928e-09 -406.8008 0 Loop time of 0.382735 on 1 procs for 875 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.80056087 -406.800801644 -406.800801644 Force two-norm initial, final = 0.192912 1.4885e-11 Force max component initial, final = 0.181425 1.0976e-11 Final line search alpha, max atom move = 1 1.0976e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31153 | 0.31153 | 0.31153 | 0.0 | 81.40 Neigh | 0.0094628 | 0.0094628 | 0.0094628 | 0.0 | 2.47 Comm | 0.015323 | 0.015323 | 0.015323 | 0.0 | 4.00 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.05 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.18 Other | | 0.04555 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945814 -406.82965 -406.82965 -107.09091 74.99992 2.1627914 -398.43545 -406.82965 0 945900 -406.83035 -406.83035 4.8257516 12.522516 0.61667143 1.3380672 -406.83035 0 946000 -406.83037 -406.83037 -0.15775692 0.34843454 0.30180262 -1.1235079 -406.83037 0 946100 -406.83037 -406.83037 -0.16395466 -0.25730978 0.01046062 -0.24501482 -406.83037 0 946200 -406.83037 -406.83037 0.1005321 0.068480492 0.076806438 0.15630936 -406.83037 0 946300 -406.83037 -406.83037 -0.0043903135 0.0093697232 0.0076485572 -0.030189221 -406.83037 0 946400 -406.83037 -406.83037 -0.0003533969 -0.00011851331 -0.00053007008 -0.0004116073 -406.83037 0 946500 -406.83037 -406.83037 -3.6149658e-06 -1.4967204e-05 1.8272691e-05 -1.4150385e-05 -406.83037 0 946532 -406.83037 -406.83037 3.3809508e-05 3.9324258e-05 3.8732314e-05 2.3371953e-05 -406.83037 0 Loop time of 0.33553 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.829654162 -406.830365631 -406.830365631 Force two-norm initial, final = 0.363704 5.15417e-08 Force max component initial, final = 0.341741 3.37233e-08 Final line search alpha, max atom move = 1 3.37233e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2691 | 0.2691 | 0.2691 | 0.0 | 80.20 Neigh | 0.012065 | 0.012065 | 0.012065 | 0.0 | 3.60 Comm | 0.013551 | 0.013551 | 0.013551 | 0.0 | 4.04 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.04 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.17 Other | | 0.04008 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946532 -406.87567 -406.87567 -129.17474 156.7049 17.723699 -561.95283 -406.87567 0 946600 -406.87707 -406.87707 12.960967 10.813494 -8.4037702 36.473176 -406.87707 0 946700 -406.87709 -406.87709 0.041938691 3.607864 -1.5881645 -1.8938835 -406.87709 0 946800 -406.87709 -406.87709 2.5160776 2.8223326 -1.8164076 6.5423079 -406.87709 0 946900 -406.87709 -406.87709 0.29068208 0.23833599 0.22665547 0.40705477 -406.87709 0 947000 -406.87709 -406.87709 -0.18907107 -0.014817336 -0.22660888 -0.325787 -406.87709 0 947049 -406.87709 -406.87709 -0.0030286913 -0.0047234031 -0.0084099105 0.0040472398 -406.87709 0 Loop time of 0.248075 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.875670791 -406.877090542 -406.877090542 Force two-norm initial, final = 0.522203 1.15937e-05 Force max component initial, final = 0.481934 7.21139e-06 Final line search alpha, max atom move = 1 7.21139e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19075 | 0.19075 | 0.19075 | 0.0 | 76.89 Neigh | 0.018876 | 0.018876 | 0.018876 | 0.0 | 7.61 Comm | 0.010194 | 0.010194 | 0.010194 | 0.0 | 4.11 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.16 Other | | 0.02776 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947049 -406.94051 -406.94051 -117.52869 282.1923 42.661693 -677.44008 -406.94051 0 947100 -406.94251 -406.94251 -109.93987 -155.95024 -120.82057 -53.048808 -406.94251 0 947200 -406.94258 -406.94258 1.9198418 2.2393081 1.5686863 1.9515311 -406.94258 0 947300 -406.94259 -406.94259 -0.49580967 0.36868235 -0.5363858 -1.3197256 -406.94259 0 947400 -406.94259 -406.94259 0.1108739 0.12883117 0.095763527 0.10802701 -406.94259 0 947500 -406.94259 -406.94259 -0.00048811987 0.0014088425 0.0002665007 -0.0031397028 -406.94259 0 947595 -406.94259 -406.94259 0.0060172918 0.0096273342 0.0051600465 0.0032644948 -406.94259 0 Loop time of 0.244618 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.940513888 -406.942586451 -406.942586451 Force two-norm initial, final = 0.655081 9.89238e-06 Force max component initial, final = 0.580884 8.2525e-06 Final line search alpha, max atom move = 1 8.2525e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19136 | 0.19136 | 0.19136 | 0.0 | 78.23 Neigh | 0.015207 | 0.015207 | 0.015207 | 0.0 | 6.22 Comm | 0.0099413 | 0.0099413 | 0.0099413 | 0.0 | 4.06 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.16 Other | | 0.02763 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947595 -407.02477 -407.02477 -49.311164 478.75234 83.681115 -710.36695 -407.02477 0 947600 -407.02591 -407.02591 -104.63822 396.64062 -444.23827 -266.317 -407.02591 0 947700 -407.02709 -407.02709 -1.3965264 -13.799383 6.706965 2.9028387 -407.02709 0 947800 -407.02712 -407.02712 0.75772916 0.6911541 1.7752091 -0.19317569 -407.02712 0 947900 -407.02712 -407.02712 -0.0901823 -0.65895815 0.31333362 0.07507763 -407.02712 0 947915 -407.02712 -407.02712 0.066701549 0.066034979 0.064253368 0.069816299 -407.02712 0 Loop time of 0.155445 on 1 procs for 320 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.024771854 -407.027121752 -407.027121752 Force two-norm initial, final = 0.761406 0.000122343 Force max component initial, final = 0.609015 5.98672e-05 Final line search alpha, max atom move = 1 5.98672e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11526 | 0.11526 | 0.11526 | 0.0 | 74.15 Neigh | 0.016647 | 0.016647 | 0.016647 | 0.0 | 10.71 Comm | 0.0065238 | 0.0065238 | 0.0065238 | 0.0 | 4.20 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.04 Modify | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.16 Other | | 0.01671 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947915 -407.12781 -407.12781 61.365724 727.20072 136.22435 -679.3279 -407.12781 0 948000 -407.13007 -407.13007 -0.88286268 -2.7782433 -5.0657204 5.1953756 -407.13007 0 948100 -407.1301 -407.1301 -1.1074665 -1.2895727 -0.87519595 -1.1576307 -407.1301 0 948200 -407.1301 -407.1301 0.21835601 0.33705627 0.19877452 0.11923724 -407.1301 0 948300 -407.1301 -407.1301 -0.025251912 0.0081152547 -0.03534094 -0.048530051 -407.1301 0 948400 -407.1301 -407.1301 0.0037176548 -0.01362607 -0.0077999541 0.032578988 -407.1301 0 948500 -407.1301 -407.1301 -0.00078350161 -0.0047362521 0.00061974984 0.0017659975 -407.1301 0 948600 -407.1301 -407.1301 0.00021151842 0.004239996 -0.0040820496 0.00047660884 -407.1301 0 948700 -407.1301 -407.1301 0.00013562222 0.00020679802 0.00023889922 -3.883057e-05 -407.1301 0 948778 -407.1301 -407.1301 3.5344069e-09 5.2460379e-09 -9.8719856e-09 1.5229168e-08 -407.1301 0 Loop time of 0.378411 on 1 procs for 863 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.127805614 -407.130102537 -407.130102537 Force two-norm initial, final = 0.879761 5.03028e-11 Force max component initial, final = 0.623366 1.30587e-11 Final line search alpha, max atom move = 1 1.30587e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29841 | 0.29841 | 0.29841 | 0.0 | 78.86 Neigh | 0.020324 | 0.020324 | 0.020324 | 0.0 | 5.37 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 4.06 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.17 Other | | 0.04354 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948778 -407.24783 -407.24783 245.62632 1103.0867 199.8064 -566.01417 -407.24783 0 948800 -407.24953 -407.24953 -34.602951 -26.104035 -40.981949 -36.722869 -407.24953 0 948900 -407.24969 -407.24969 -2.016441 -6.8453144 -1.5654387 2.3614301 -407.24969 0 949000 -407.2497 -407.2497 0.18821045 -0.5476038 0.42848301 0.68375215 -407.2497 0 949100 -407.2497 -407.2497 0.39645459 0.42995435 0.33184203 0.42756738 -407.2497 0 949200 -407.2497 -407.2497 0.31545274 0.13975399 0.21348303 0.59312121 -407.2497 0 949300 -407.2497 -407.2497 -0.064900428 0.068672026 0.17464892 -0.43802223 -407.2497 0 949400 -407.2497 -407.2497 -0.0089704053 0.021199409 -0.077267172 0.029156547 -407.2497 0 949500 -407.2497 -407.2497 0.91742411 0.76920859 1.1769677 0.8060961 -407.2497 0 949600 -407.2497 -407.2497 -0.0077198402 0.089627195 -0.064937787 -0.047848928 -407.2497 0 949700 -407.2497 -407.2497 0.0086638854 0.025392006 -0.022834752 0.023434402 -407.2497 0 949800 -407.2497 -407.2497 -0.0015382689 0.011628947 -0.012614814 -0.0036289396 -407.2497 0 949900 -407.2497 -407.2497 0.00013043819 0.0017949964 -0.001242317 -0.00016136483 -407.2497 0 950000 -407.2497 -407.2497 1.1762587e-06 1.5645357e-05 -5.2928823e-06 -6.8236989e-06 -407.2497 0 950100 -407.2497 -407.2497 1.2485479e-08 4.8376485e-09 4.9250825e-09 2.7693706e-08 -407.2497 0 950106 -407.2497 -407.2497 5.4208228e-08 7.7201731e-08 2.4184495e-08 6.123846e-08 -407.2497 0 Loop time of 0.555118 on 1 procs for 1328 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.247825642 -407.249701852 -407.249701852 Force two-norm initial, final = 1.08731 8.75417e-11 Force max component initial, final = 0.945531 6.61407e-11 Final line search alpha, max atom move = 1 6.61407e-11 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44815 | 0.44815 | 0.44815 | 0.0 | 80.73 Neigh | 0.015402 | 0.015402 | 0.015402 | 0.0 | 2.77 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 4.05 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.04 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.17 Other | | 0.06791 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950106 -407.37943 -407.37943 519.8261 1620.5352 278.74737 -339.80429 -407.37943 0 950200 -407.38072 -407.38072 -16.376785 -25.580376 -10.114523 -13.435456 -407.38072 0 950300 -407.38074 -407.38074 -2.44445 -3.4392357 -4.6553931 0.76127874 -407.38074 0 950400 -407.38074 -407.38074 -0.34679302 -0.34899121 -0.67122011 -0.020167744 -407.38074 0 950500 -407.38074 -407.38074 -0.018903772 -0.10646034 0.017240604 0.032508421 -407.38074 0 950508 -407.38074 -407.38074 -0.006745921 -0.024010039 0.028474203 -0.024701926 -407.38074 0 Loop time of 0.190268 on 1 procs for 402 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.379433708 -407.38073862 -407.38073862 Force two-norm initial, final = 1.44291 4.03615e-05 Force max component initial, final = 1.3892 2.44221e-05 Final line search alpha, max atom move = 1 2.44221e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14324 | 0.14324 | 0.14324 | 0.0 | 75.28 Neigh | 0.016606 | 0.016606 | 0.016606 | 0.0 | 8.73 Comm | 0.0082631 | 0.0082631 | 0.0082631 | 0.0 | 4.34 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.05 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.16 Other | | 0.02177 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950508 -407.51311 -407.51311 690.78837 1922.5762 306.65066 -156.86174 -407.51311 0 950600 -407.5141 -407.5141 1.3134577 2.7725976 -0.78328497 1.9510604 -407.5141 0 950700 -407.5141 -407.5141 -0.15007229 0.30435822 -0.28158147 -0.47299362 -407.5141 0 950800 -407.5141 -407.5141 -0.14041325 0.48806702 -0.30476303 -0.60454374 -407.5141 0 950900 -407.5141 -407.5141 0.26072017 0.12523805 0.39944877 0.2574737 -407.5141 0 951000 -407.5141 -407.5141 0.039314166 0.0106462 0.12046111 -0.013164809 -407.5141 0 951100 -407.5141 -407.5141 0.0038931805 0.0010674895 0.0045191853 0.0060928667 -407.5141 0 951200 -407.5141 -407.5141 0.00027618669 -1.6237006e-05 0.0003384015 0.00050639559 -407.5141 0 951300 -407.5141 -407.5141 -8.1155874e-07 -1.2569014e-06 -1.7499705e-06 5.7219573e-07 -407.5141 0 951380 -407.5141 -407.5141 5.8311987e-09 2.3145148e-09 9.726132e-09 5.4529493e-09 -407.5141 0 Loop time of 0.37825 on 1 procs for 872 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.513110604 -407.51410391 -407.51410391 Force two-norm initial, final = 1.67547 1.54445e-11 Force max component initial, final = 1.64865 8.34629e-12 Final line search alpha, max atom move = 1 8.34629e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.307 | 0.307 | 0.307 | 0.0 | 81.16 Neigh | 0.0090384 | 0.0090384 | 0.0090384 | 0.0 | 2.39 Comm | 0.015422 | 0.015422 | 0.015422 | 0.0 | 4.08 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.04 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.18 Other | | 0.04595 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 951380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951380 -407.63557 -407.63557 467.46783 1412.3112 255.40234 -265.31004 -407.63557 0 951400 -407.63649 -407.63649 12.380984 27.164706 15.909104 -5.9308581 -407.63649 0 951500 -407.63657 -407.63657 -0.27956707 -0.011882718 0.88771363 -1.7145321 -407.63657 0 951600 -407.63657 -407.63657 -0.30808722 -0.29267433 -0.19852144 -0.43306588 -407.63657 0 951700 -407.63657 -407.63657 0.52428093 0.19859641 0.67736047 0.6968859 -407.63657 0 951800 -407.63657 -407.63657 -0.0080007532 -0.051880811 -0.0047730929 0.032651644 -407.63657 0 951858 -407.63657 -407.63657 0.0087599307 0.0094816747 0.012301833 0.0044962847 -407.63657 0 Loop time of 0.22054 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.635573102 -407.636572617 -407.636572617 Force two-norm initial, final = 1.2549 1.39737e-05 Force max component initial, final = 1.21165 1.05589e-05 Final line search alpha, max atom move = 1 1.05589e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17145 | 0.17145 | 0.17145 | 0.0 | 77.74 Neigh | 0.014086 | 0.014086 | 0.014086 | 0.0 | 6.39 Comm | 0.0091655 | 0.0091655 | 0.0091655 | 0.0 | 4.16 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.04 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.16 Other | | 0.0254 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951858 -407.74134 -407.74134 -89.864942 148.8926 223.12052 -641.60794 -407.74134 0 951900 -407.74392 -407.74392 -123.82176 -203.75631 25.98636 -193.69533 -407.74392 0 952000 -407.74407 -407.74407 4.601518 -1.4933864 10.752971 4.5449697 -407.74407 0 952100 -407.74408 -407.74408 2.428191 3.6573698 -3.8957947 7.5229979 -407.74408 0 952200 -407.74408 -407.74408 -0.03921875 -0.040675229 -0.13755681 0.060575785 -407.74408 0 952300 -407.74408 -407.74408 0.01918269 0.010576573 0.0070182933 0.039953203 -407.74408 0 952400 -407.74408 -407.74408 0.0011842599 0.0025405521 -0.0021705508 0.0031827785 -407.74408 0 952500 -407.74408 -407.74408 0.00030681641 0.00045183227 0.00064581457 -0.00017719761 -407.74408 0 952600 -407.74408 -407.74408 2.4632823e-05 1.5599356e-05 1.3223369e-05 4.5075744e-05 -407.74408 0 952700 -407.74408 -407.74408 2.2610327e-09 4.3740699e-08 -2.6735128e-08 -1.0222473e-08 -407.74408 0 952800 -407.74408 -407.74408 1.6604714e-09 6.577823e-09 3.2105106e-09 -4.8069194e-09 -407.74408 0 952802 -407.74408 -407.74408 8.2337833e-10 8.6145101e-10 2.8321947e-10 1.3254645e-09 -407.74408 0 Loop time of 0.420655 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.741336866 -407.744083943 -407.744083943 Force two-norm initial, final = 0.626907 2.27244e-12 Force max component initial, final = 0.550615 1.13776e-12 Final line search alpha, max atom move = 1 1.13776e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3314 | 0.3314 | 0.3314 | 0.0 | 78.78 Neigh | 0.022403 | 0.022403 | 0.022403 | 0.0 | 5.33 Comm | 0.016982 | 0.016982 | 0.016982 | 0.0 | 4.04 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.16 Other | | 0.04904 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952802 -407.83758 -407.83758 -594.50342 -1053.7466 252.94803 -982.71168 -407.83758 0 952900 -407.8429 -407.8429 27.176314 39.7931 17.282421 24.453421 -407.8429 0 953000 -407.84292 -407.84292 1.0579592 -1.3532669 1.7689043 2.7582402 -407.84292 0 953100 -407.84292 -407.84292 0.80010135 1.1535096 0.58579717 0.66099728 -407.84292 0 953200 -407.84292 -407.84292 -0.00068962093 0.0094246783 -0.0045242586 -0.0069692825 -407.84292 0 953300 -407.84292 -407.84292 0.0030214327 0.0026977286 0.0028177964 0.003548773 -407.84292 0 953400 -407.84292 -407.84292 -4.8978959e-07 -1.1106453e-06 -3.1644316e-07 -4.2280327e-08 -407.84292 0 953500 -407.84292 -407.84292 1.6683608e-08 9.0006057e-08 1.0254213e-08 -5.0209447e-08 -407.84292 0 953521 -407.84292 -407.84292 6.6995897e-08 1.4467814e-07 -1.228195e-08 6.8591502e-08 -407.84292 0 Loop time of 0.325431 on 1 procs for 719 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.837579115 -407.842917427 -407.842917427 Force two-norm initial, final = 1.28414 1.39923e-10 Force max component initial, final = 0.90421 1.24157e-10 Final line search alpha, max atom move = 1 1.24157e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25232 | 0.25232 | 0.25232 | 0.0 | 77.54 Neigh | 0.020856 | 0.020856 | 0.020856 | 0.0 | 6.41 Comm | 0.013505 | 0.013505 | 0.013505 | 0.0 | 4.15 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.16 Other | | 0.03809 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953521 -407.92295 -407.92295 -760.77798 -1568.8927 315.2754 -1028.7167 -407.92295 0 953600 -407.92862 -407.92862 19.829654 -6.0912309 31.950683 33.629511 -407.92862 0 953700 -407.92873 -407.92873 -7.2291929 -12.307472 -3.8086644 -5.5714418 -407.92873 0 953800 -407.92874 -407.92874 0.40635233 1.117561 -1.4595446 1.5610406 -407.92874 0 953900 -407.92874 -407.92874 0.10536066 0.026417397 0.082223492 0.2074411 -407.92874 0 954000 -407.92874 -407.92874 0.018931655 0.02736355 0.015278761 0.014152654 -407.92874 0 954059 -407.92874 -407.92874 -0.00098795434 0.0010689116 0.0010298503 -0.005062625 -407.92874 0 Loop time of 0.24638 on 1 procs for 538 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.922948791 -407.928736852 -407.928736852 Force two-norm initial, final = 1.65572 7.39183e-06 Force max component initial, final = 1.34566 4.34137e-06 Final line search alpha, max atom move = 1 4.34137e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18704 | 0.18704 | 0.18704 | 0.0 | 75.92 Neigh | 0.020774 | 0.020774 | 0.020774 | 0.0 | 8.43 Comm | 0.010431 | 0.010431 | 0.010431 | 0.0 | 4.23 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.16 Other | | 0.02766 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954059 -407.98438 -407.98438 -608.89881 -1475.4555 418.26598 -769.50696 -407.98438 0 954100 -407.98784 -407.98784 -51.493257 -11.992276 -8.3273067 -134.16019 -407.98784 0 954200 -407.98801 -407.98801 12.897235 11.135107 22.248388 5.3082095 -407.98801 0 954300 -407.98801 -407.98801 0.073995508 -0.029810992 0.58902568 -0.33722817 -407.98801 0 954400 -407.98801 -407.98801 0.57313387 0.67169381 0.51957188 0.52813593 -407.98801 0 954500 -407.98801 -407.98801 -0.0023800452 0.014720876 0.041099629 -0.062960641 -407.98801 0 954600 -407.98801 -407.98801 -6.9223529e-05 0.00041898268 -0.00011301707 -0.0005136362 -407.98801 0 954700 -407.98801 -407.98801 -2.6252993e-05 -1.2739956e-05 -3.0679881e-05 -3.5339143e-05 -407.98801 0 954762 -407.98801 -407.98801 6.7526512e-06 9.6088094e-06 1.2311421e-06 9.4180021e-06 -407.98801 0 Loop time of 0.303259 on 1 procs for 703 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.984384515 -407.988014398 -407.988014398 Force two-norm initial, final = 1.48675 1.16312e-08 Force max component initial, final = 1.26489 8.24113e-09 Final line search alpha, max atom move = 1 8.24113e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23651 | 0.23651 | 0.23651 | 0.0 | 77.99 Neigh | 0.017997 | 0.017997 | 0.017997 | 0.0 | 5.93 Comm | 0.012694 | 0.012694 | 0.012694 | 0.0 | 4.19 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.04 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.17 Other | | 0.03542 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954762 -408.01365 -408.01365 -235.47068 -986.26654 573.87503 -294.02053 -408.01365 0 954800 -408.01482 -408.01482 -9.8950036 -5.126985 -3.6415835 -20.916442 -408.01482 0 954900 -408.01487 -408.01487 -5.51908 -1.5269439 -7.4171129 -7.6131833 -408.01487 0 955000 -408.01487 -408.01487 0.087282682 0.15389156 0.02617518 0.081781308 -408.01487 0 955100 -408.01487 -408.01487 0.010091662 0.27532955 0.13449859 -0.37955316 -408.01487 0 955200 -408.01487 -408.01487 -0.16421592 -0.1880731 0.005961422 -0.31053608 -408.01487 0 955300 -408.01487 -408.01487 0.01783819 0.038137851 -0.032514237 0.047890955 -408.01487 0 955400 -408.01487 -408.01487 0.022949517 0.13694497 -0.081805702 0.013709284 -408.01487 0 955500 -408.01487 -408.01487 -0.012561354 -0.034644193 0.013415583 -0.016455452 -408.01487 0 955539 -408.01487 -408.01487 0.0028253911 0.026114629 -0.010951272 -0.0066871842 -408.01487 0 Loop time of 0.327667 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.013647145 -408.014871675 -408.014871675 Force two-norm initial, final = 1.01607 2.5145e-05 Force max component initial, final = 0.845193 2.23909e-05 Final line search alpha, max atom move = 1 2.23909e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25987 | 0.25987 | 0.25987 | 0.0 | 79.31 Neigh | 0.014522 | 0.014522 | 0.014522 | 0.0 | 4.43 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 4.10 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.18 Other | | 0.03913 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955539 -408.01009 -408.01009 151.65591 -458.11876 733.14099 179.94549 -408.01009 0 955600 -408.01077 -408.01077 -6.2859625 -2.8591245 -5.7072956 -10.291467 -408.01077 0 955700 -408.01079 -408.01079 -0.27492444 -1.7418866 1.3541177 -0.43700449 -408.01079 0 955800 -408.01079 -408.01079 0.25962878 0.18283444 0.28723771 0.30881419 -408.01079 0 955900 -408.01079 -408.01079 -0.043168494 -0.20791616 -0.020661503 0.099072175 -408.01079 0 956000 -408.01079 -408.01079 0.010474923 0.027523505 -0.0062908714 0.010192135 -408.01079 0 956100 -408.01079 -408.01079 0.0097759319 0.0038248467 0.014236223 0.011266725 -408.01079 0 956200 -408.01079 -408.01079 0.0048124081 0.00069415507 0.01792341 -0.0041803405 -408.01079 0 956234 -408.01079 -408.01079 0.001080057 0.00088256324 0.0023074917 5.0115956e-05 -408.01079 0 Loop time of 0.281597 on 1 procs for 695 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.010090495 -408.010793653 -408.010793653 Force two-norm initial, final = 0.762074 2.57222e-06 Force max component initial, final = 0.628191 1.97639e-06 Final line search alpha, max atom move = 1 1.97639e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21957 | 0.21957 | 0.21957 | 0.0 | 77.97 Neigh | 0.013371 | 0.013371 | 0.013371 | 0.0 | 4.75 Comm | 0.012203 | 0.012203 | 0.012203 | 0.0 | 4.33 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.18 Other | | 0.03584 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 54 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956234 -407.97926 -407.97926 404.90311 -133.16656 846.05163 501.82425 -407.97926 0 956300 -407.98071 -407.98071 18.819824 -2.3828512 -4.9261943 63.768519 -407.98071 0 956400 -407.98073 -407.98073 -2.894064 -4.1248274 -1.6485744 -2.90879 -407.98073 0 956500 -407.98073 -407.98073 0.21841435 0.61882672 0.065229618 -0.02881328 -407.98073 0 956600 -407.98073 -407.98073 0.006988073 0.053070101 -0.018555266 -0.013550616 -407.98073 0 956700 -407.98073 -407.98073 1.8688945e-05 -4.554418e-05 6.8891152e-05 3.2719862e-05 -407.98073 0 956774 -407.98073 -407.98073 4.227408e-05 3.2616172e-05 8.4418336e-05 9.7877315e-06 -407.98073 0 Loop time of 0.228032 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.979258977 -407.980732097 -407.980732097 Force two-norm initial, final = 0.864121 7.83653e-08 Force max component initial, final = 0.725019 7.23286e-08 Final line search alpha, max atom move = 1 7.23286e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17483 | 0.17483 | 0.17483 | 0.0 | 76.67 Neigh | 0.015303 | 0.015303 | 0.015303 | 0.0 | 6.71 Comm | 0.0099447 | 0.0099447 | 0.0099447 | 0.0 | 4.36 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.04 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.18 Other | | 0.02746 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956774 -407.92799 -407.92799 525.84713 -9.3963835 915.50952 671.42825 -407.92799 0 956800 -407.93004 -407.93004 -14.722381 -10.667756 -5.7670181 -27.732368 -407.93004 0 956900 -407.9302 -407.9302 -1.4295967 -6.388128 -0.51850661 2.6178446 -407.9302 0 957000 -407.9302 -407.9302 4.4197734 1.648821 5.3550401 6.2554591 -407.9302 0 957100 -407.9302 -407.9302 -0.31018783 -0.64747642 0.3322234 -0.61531047 -407.9302 0 957200 -407.9302 -407.9302 -0.020837821 -0.012825104 -0.0044818849 -0.045206473 -407.9302 0 957293 -407.9302 -407.9302 0.05021871 0.0944979 0.061062066 -0.0049038361 -407.9302 0 Loop time of 0.229688 on 1 procs for 519 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.927990951 -407.930201371 -407.930201371 Force two-norm initial, final = 0.991247 9.90074e-05 Force max component initial, final = 0.78475 8.10497e-05 Final line search alpha, max atom move = 1 8.10497e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17136 | 0.17136 | 0.17136 | 0.0 | 74.61 Neigh | 0.020657 | 0.020657 | 0.020657 | 0.0 | 8.99 Comm | 0.010242 | 0.010242 | 0.010242 | 0.0 | 4.46 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.04 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.16 Other | | 0.02697 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957293 -407.8632 -407.8632 492.82109 -84.857328 873.54094 689.77966 -407.8632 0 957300 -407.8649 -407.8649 -61.96754 1.021844 129.72205 -316.64651 -407.8649 0 957400 -407.86546 -407.86546 0.36437395 -6.2437875 1.5887391 5.7481703 -407.86546 0 957500 -407.86546 -407.86546 -0.026715146 -0.45616498 0.44748544 -0.071465893 -407.86546 0 957600 -407.86546 -407.86546 1.0519662 1.0801058 1.2319675 0.84382532 -407.86546 0 957700 -407.86546 -407.86546 0.10345186 0.13325921 0.10403989 0.073056493 -407.86546 0 957800 -407.86546 -407.86546 2.5221899e-06 2.987132e-05 -3.7455302e-06 -1.855922e-05 -407.86546 0 957900 -407.86546 -407.86546 -1.5240885e-05 -1.3905206e-05 -1.6241711e-05 -1.5575737e-05 -407.86546 0 958000 -407.86546 -407.86546 -3.5168607e-09 7.0851099e-09 -3.8239758e-08 2.0604066e-08 -407.86546 0 958086 -407.86546 -407.86546 -4.9047527e-09 -1.1883673e-08 -5.53144e-09 2.7008554e-09 -407.86546 0 Loop time of 0.328445 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.863199002 -407.865463434 -407.865463434 Force two-norm initial, final = 0.97501 1.40642e-11 Force max component initial, final = 0.749035 1.01961e-11 Final line search alpha, max atom move = 1 1.01961e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2556 | 0.2556 | 0.2556 | 0.0 | 77.82 Neigh | 0.016783 | 0.016783 | 0.016783 | 0.0 | 5.11 Comm | 0.014532 | 0.014532 | 0.014532 | 0.0 | 4.42 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.04 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.19 Other | | 0.04078 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958086 -407.79464 -407.79464 358.35553 -245.59646 732.7182 587.94484 -407.79464 0 958100 -407.7961 -407.7961 -39.890493 -32.150699 -58.564715 -28.956067 -407.7961 0 958200 -407.79635 -407.79635 -1.684382 -4.0629754 -6.6997093 5.7095388 -407.79635 0 958300 -407.79636 -407.79636 -0.79122664 0.038629739 -0.4692114 -1.9430983 -407.79636 0 958400 -407.79636 -407.79636 0.052047577 -0.28693461 -0.71284201 1.1559194 -407.79636 0 958500 -407.79636 -407.79636 -0.047622285 0.0056887786 0.017229381 -0.16578501 -407.79636 0 958600 -407.79636 -407.79636 -0.0023753181 -0.0082984532 -0.0039297151 0.0051022139 -407.79636 0 958700 -407.79636 -407.79636 -4.2822832e-05 0.0011445627 -0.0045259852 0.0032529541 -407.79636 0 958800 -407.79636 -407.79636 1.7437728e-05 3.4687571e-05 2.4192614e-05 -6.5670005e-06 -407.79636 0 958816 -407.79636 -407.79636 -1.5307217e-06 -3.661347e-05 -2.655202e-05 5.8573325e-05 -407.79636 0 Loop time of 0.343931 on 1 procs for 730 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.794641092 -407.796356986 -407.796356986 Force two-norm initial, final = 0.846989 6.49198e-08 Force max component initial, final = 0.6285 5.02466e-08 Final line search alpha, max atom move = 1 5.02466e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2627 | 0.2627 | 0.2627 | 0.0 | 76.38 Neigh | 0.018542 | 0.018542 | 0.018542 | 0.0 | 5.39 Comm | 0.014546 | 0.014546 | 0.014546 | 0.0 | 4.23 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.04 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.18 Other | | 0.04737 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958816 -407.7347 -407.7347 223.33265 -353.07682 566.71437 456.36039 -407.7347 0 958900 -407.73573 -407.73573 0.011015256 -4.7574306 -0.89990384 5.6903802 -407.73573 0 959000 -407.73574 -407.73574 -0.6599531 -0.77721999 0.28069295 -1.4833323 -407.73574 0 959100 -407.73574 -407.73574 -0.21255233 -0.10827023 -0.27806583 -0.25132095 -407.73574 0 959200 -407.73574 -407.73574 0.26829658 0.23238228 0.33580106 0.23670641 -407.73574 0 959300 -407.73574 -407.73574 0.0093316841 0.011490875 0.017747844 -0.0012436665 -407.73574 0 959400 -407.73574 -407.73574 9.9546945e-05 8.7061404e-05 0.00011172246 9.9856969e-05 -407.73574 0 959403 -407.73574 -407.73574 -0.00012936028 -4.8897753e-05 -0.00030781135 -3.1371729e-05 -407.73574 0 Loop time of 0.277306 on 1 procs for 587 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 = -407.734701441 -407.735739963 -407.735739963 Force two-norm initial, final = 0.703027 2.72578e-07 Force max component initial, final = 0.486246 2.6407e-07 Final line search alpha, max atom move = 1 2.6407e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21419 | 0.21419 | 0.21419 | 0.0 | 77.24 Neigh | 0.014525 | 0.014525 | 0.014525 | 0.0 | 5.24 Comm | 0.011919 | 0.011919 | 0.011919 | 0.0 | 4.30 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.19 Other | | 0.03604 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959403 -407.6919 -407.6919 130.84962 -327.46471 382.59455 337.41903 -407.6919 0 959500 -407.69239 -407.69239 -14.715967 -25.249627 8.5326145 -27.430887 -407.69239 0 959600 -407.69241 -407.69241 2.3533193 2.4267113 5.6567235 -1.023477 -407.69241 0 959700 -407.69241 -407.69241 0.23424054 -0.63144108 -0.098987011 1.4331497 -407.69241 0 959800 -407.69241 -407.69241 -0.094155012 -0.074846754 -0.16689304 -0.040725243 -407.69241 0 959868 -407.69241 -407.69241 -0.0084137103 0.0055117521 -0.0084730536 -0.022279829 -407.69241 0 Loop time of 0.213297 on 1 procs for 465 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.691896795 -407.69240671 -407.69240671 Force two-norm initial, final = 0.525658 2.71411e-05 Force max component initial, final = 0.328334 1.91197e-05 Final line search alpha, max atom move = 1 1.91197e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16076 | 0.16076 | 0.16076 | 0.0 | 75.37 Neigh | 0.016663 | 0.016663 | 0.016663 | 0.0 | 7.81 Comm | 0.0094666 | 0.0094666 | 0.0094666 | 0.0 | 4.44 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.17 Other | | 0.02597 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959868 -407.66754 -407.66754 62.465848 -223.57429 180.59444 230.37739 -407.66754 0 959900 -407.66771 -407.66771 -0.65877753 3.4719978 -1.3285636 -4.1197668 -407.66771 0 960000 -407.66772 -407.66772 -1.8501656 4.6345133 -5.0593481 -5.125662 -407.66772 0 960100 -407.66772 -407.66772 -0.27443283 1.1392484 -0.55614574 -1.4064011 -407.66772 0 960200 -407.66772 -407.66772 -0.11062739 -0.19540721 -0.021827784 -0.11464717 -407.66772 0 960300 -407.66772 -407.66772 -6.7784473e-05 -9.8927839e-05 -0.00012578125 2.135567e-05 -407.66772 0 960400 -407.66772 -407.66772 -5.0343441e-08 2.8840914e-07 3.5661498e-07 -7.9605444e-07 -407.66772 0 960459 -407.66772 -407.66772 6.3242023e-09 3.0899543e-09 9.5135718e-10 1.4931295e-08 -407.66772 0 Loop time of 0.283519 on 1 procs for 591 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.667536591 -407.667720633 -407.667720633 Force two-norm initial, final = 0.319104 1.79878e-11 Force max component initial, final = 0.197728 1.28146e-11 Final line search alpha, max atom move = 1 1.28146e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22697 | 0.22697 | 0.22697 | 0.0 | 80.05 Neigh | 0.0067523 | 0.0067523 | 0.0067523 | 0.0 | 2.38 Comm | 0.011967 | 0.011967 | 0.011967 | 0.0 | 4.22 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.04 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.21 Other | | 0.03712 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 960459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960459 -407.65896 -407.65896 45.2917 -80.805606 50.120854 166.55985 -407.65896 0 960500 -407.65902 -407.65902 11.720042 9.1098383 -0.24052217 26.29081 -407.65902 0 960600 -407.65902 -407.65902 -0.73368659 0.11323343 -0.81556026 -1.4987329 -407.65902 0 960700 -407.65902 -407.65902 0.021385351 -0.015576818 0.034152026 0.045580845 -407.65902 0 960800 -407.65902 -407.65902 0.045431293 0.060082744 0.028694932 0.047516204 -407.65902 0 960897 -407.65902 -407.65902 9.5702613e-08 -2.0264395e-07 4.2353738e-08 4.4739805e-07 -407.65902 0 Loop time of 0.197427 on 1 procs for 438 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.658963788 -407.659021321 -407.659021321 Force two-norm initial, final = 0.166016 3.46456e-09 Force max component initial, final = 0.142962 8.52498e-10 Final line search alpha, max atom move = 1 8.52498e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15467 | 0.15467 | 0.15467 | 0.0 | 78.34 Neigh | 0.0076132 | 0.0076132 | 0.0076132 | 0.0 | 3.86 Comm | 0.0085032 | 0.0085032 | 0.0085032 | 0.0 | 4.31 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.04 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.19 Other | | 0.02618 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960897 -407.66489 -407.66489 57.042929 79.051733 -31.965589 124.04264 -407.66489 0 960900 -407.66489 -407.66489 3.6277742 9.5973987 2.3173302 -1.0314064 -407.66489 0 961000 -407.66491 -407.66491 -0.57142171 -0.3735662 -1.0197626 -0.32093632 -407.66491 0 961100 -407.66491 -407.66491 0.226656 0.139759 0.23105305 0.30915595 -407.66491 0 961200 -407.66491 -407.66491 -0.02461531 -0.0054689995 0.040864285 -0.10924122 -407.66491 0 961300 -407.66491 -407.66491 -0.016256423 -0.017556886 -0.019038564 -0.01217382 -407.66491 0 961400 -407.66491 -407.66491 -9.4563897e-05 -0.00039358464 0.00015776921 -4.7876261e-05 -407.66491 0 961500 -407.66491 -407.66491 -8.6289406e-05 -0.00011410261 0.00019788992 -0.00034265552 -407.66491 0 961600 -407.66491 -407.66491 -3.1796459e-07 1.0243688e-05 2.2976384e-05 -3.4173967e-05 -407.66491 0 961700 -407.66491 -407.66491 2.6999456e-08 -1.5138536e-09 8.3967755e-08 -1.4555339e-09 -407.66491 0 961800 -407.66491 -407.66491 5.50494e-09 1.3171027e-08 -9.7947658e-09 1.3138558e-08 -407.66491 0 961827 -407.66491 -407.66491 7.2939624e-10 5.4844003e-09 7.3535922e-09 -1.0649804e-08 -407.66491 0 Loop time of 0.432352 on 1 procs for 930 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.664887746 -407.664914644 -407.664914644 Force two-norm initial, final = 0.129782 1.23205e-11 Force max component initial, final = 0.106471 9.14108e-12 Final line search alpha, max atom move = 1 9.14108e-12 Iterations, force evaluations = 930 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34787 | 0.34787 | 0.34787 | 0.0 | 80.46 Neigh | 0.0045741 | 0.0045741 | 0.0045741 | 0.0 | 1.06 Comm | 0.018221 | 0.018221 | 0.018221 | 0.0 | 4.21 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.05 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.21 Other | | 0.06057 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 961827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961827 -407.68647 -407.68647 48.943949 227.32373 -139.08694 58.595053 -407.68647 0 961900 -407.68652 -407.68652 1.1115376 -2.099825 -6.3672874 11.801725 -407.68652 0 962000 -407.68652 -407.68652 0.65341741 0.90213409 0.68990698 0.36821117 -407.68652 0 962100 -407.68652 -407.68652 0.22495263 0.30595581 0.2499836 0.11891849 -407.68652 0 962200 -407.68652 -407.68652 -0.063906781 -0.029401349 -0.096477968 -0.065841024 -407.68652 0 962300 -407.68652 -407.68652 -0.014295743 -0.01387389 -0.01557763 -0.013435711 -407.68652 0 962400 -407.68652 -407.68652 -0.00059288916 -0.00063721956 -0.00055890754 -0.00058254039 -407.68652 0 962438 -407.68652 -407.68652 -2.2794618e-06 5.6647547e-06 1.7678091e-06 -1.4270949e-05 -407.68652 0 Loop time of 0.274085 on 1 procs for 611 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.686469001 -407.6865245 -407.6865245 Force two-norm initial, final = 0.235426 1.69187e-08 Force max component initial, final = 0.195128 1.22498e-08 Final line search alpha, max atom move = 1 1.22498e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22274 | 0.22274 | 0.22274 | 0.0 | 81.27 Neigh | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.54 Comm | 0.011961 | 0.011961 | 0.011961 | 0.0 | 4.36 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.05 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.19 Other | | 0.03725 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962438 -407.72598 -407.72598 -35.923947 309.64953 -339.24519 -78.17618 -407.72598 0 962500 -407.72621 -407.72621 1.7522417 6.0326714 -0.054575882 -0.72137047 -407.72621 0 962600 -407.72621 -407.72621 0.41044218 0.44713022 0.52646944 0.25772687 -407.72621 0 962700 -407.72621 -407.72621 0.042775506 0.047967335 0.010205065 0.070154119 -407.72621 0 962800 -407.72621 -407.72621 -0.00077808057 -0.00047146734 -0.00056686186 -0.0012959125 -407.72621 0 962900 -407.72621 -407.72621 8.1614021e-09 -1.4007686e-06 -2.5223932e-07 1.6774921e-06 -407.72621 0 963000 -407.72621 -407.72621 2.251335e-09 -1.7595293e-08 -9.1442911e-09 3.3493589e-08 -407.72621 0 963082 -407.72621 -407.72621 2.5400702e-10 1.0605791e-09 3.0499294e-10 -6.0355102e-10 -407.72621 0 Loop time of 0.297264 on 1 procs for 644 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.725980776 -407.726214832 -407.726214832 Force two-norm initial, final = 0.403957 1.69709e-12 Force max component initial, final = 0.291205 9.10139e-13 Final line search alpha, max atom move = 1 9.10139e-13 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23785 | 0.23785 | 0.23785 | 0.0 | 80.01 Neigh | 0.0049963 | 0.0049963 | 0.0049963 | 0.0 | 1.68 Comm | 0.012703 | 0.012703 | 0.012703 | 0.0 | 4.27 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.04 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.20 Other | | 0.04102 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963082 -407.78183 -407.78183 -178.72748 284.4029 -561.56739 -259.01795 -407.78183 0 963100 -407.78249 -407.78249 6.9360801 15.065408 1.0353891 4.7074437 -407.78249 0 963200 -407.78253 -407.78253 0.83505057 0.81203425 1.125321 0.5677965 -407.78253 0 963300 -407.78253 -407.78253 -0.094572622 -0.142349 -0.14030279 -0.001066081 -407.78253 0 963400 -407.78253 -407.78253 0.0024280649 -0.0089572602 -0.012054458 0.028295913 -407.78253 0 963500 -407.78253 -407.78253 -1.6938552e-06 -3.7313956e-06 1.1051799e-06 -2.4553499e-06 -407.78253 0 963529 -407.78253 -407.78253 -2.3567005e-06 -3.0346244e-06 -1.4575645e-06 -2.5779127e-06 -407.78253 0 Loop time of 0.243248 on 1 procs for 447 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.781830274 -407.782530846 -407.782530846 Force two-norm initial, final = 0.593554 3.65522e-09 Force max component initial, final = 0.482021 2.60371e-09 Final line search alpha, max atom move = 1 2.60371e-09 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1919 | 0.1919 | 0.1919 | 0.0 | 78.89 Neigh | 0.0088484 | 0.0088484 | 0.0088484 | 0.0 | 3.64 Comm | 0.0098088 | 0.0098088 | 0.0098088 | 0.0 | 4.03 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.26 Other | | 0.03197 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963529 -407.84538 -407.84538 -363.65176 128.16749 -766.85379 -452.26899 -407.84538 0 963600 -407.84672 -407.84672 -2.8510741 -3.5294146 -5.1218246 0.09801678 -407.84672 0 963700 -407.84673 -407.84673 -0.37615006 -1.0289338 -0.58479217 0.48527581 -407.84673 0 963800 -407.84673 -407.84673 0.0053226431 0.088980132 -0.010861794 -0.062150409 -407.84673 0 963879 -407.84673 -407.84673 -0.011722397 -0.012535504 -0.0095102467 -0.013121441 -407.84673 0 Loop time of 0.177474 on 1 procs for 350 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.845376152 -407.846729729 -407.846729729 Force two-norm initial, final = 0.786763 1.76122e-05 Force max component initial, final = 0.658136 1.12591e-05 Final line search alpha, max atom move = 1 1.12591e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12938 | 0.12938 | 0.12938 | 0.0 | 72.90 Neigh | 0.017012 | 0.017012 | 0.017012 | 0.0 | 9.59 Comm | 0.0080612 | 0.0080612 | 0.0080612 | 0.0 | 4.54 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.16 Other | | 0.02268 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963879 -407.90444 -407.90444 -470.86232 3.587583 -865.9684 -550.20615 -407.90444 0 963900 -407.90607 -407.90607 -7.0893315 -3.1506272 -8.3958402 -9.721527 -407.90607 0 964000 -407.90614 -407.90614 -5.6095707 -3.5485014 -2.1965775 -11.083633 -407.90614 0 964100 -407.90614 -407.90614 0.38083391 0.41571369 0.4250239 0.30176414 -407.90614 0 964200 -407.90614 -407.90614 -0.04845478 -0.23510149 -0.020640934 0.11037809 -407.90614 0 964300 -407.90614 -407.90614 0.01901753 0.024639293 0.022627666 0.0097856323 -407.90614 0 964392 -407.90614 -407.90614 8.3432622e-06 -6.8910848e-05 -4.4528535e-05 0.00013846917 -407.90614 0 Loop time of 0.214116 on 1 procs for 513 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.904437972 -407.906141308 -407.906141308 Force two-norm initial, final = 0.89719 1.87699e-07 Force max component initial, final = 0.743019 1.18782e-07 Final line search alpha, max atom move = 1 1.18782e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16779 | 0.16779 | 0.16779 | 0.0 | 78.36 Neigh | 0.01022 | 0.01022 | 0.01022 | 0.0 | 4.77 Comm | 0.0090909 | 0.0090909 | 0.0090909 | 0.0 | 4.25 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.04 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.17 Other | | 0.02657 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964392 -407.94989 -407.94989 -476.53873 -20.989932 -862.85305 -545.7732 -407.94989 0 964400 -407.95126 -407.95126 -27.366841 -45.949857 -29.213009 -6.9376568 -407.95126 0 964500 -407.95148 -407.95148 -5.436409 -13.56272 0.47212765 -3.2186349 -407.95148 0 964600 -407.95149 -407.95149 0.042545047 0.31221828 -0.0020155399 -0.1825676 -407.95149 0 964700 -407.95149 -407.95149 -0.0066777426 -0.02136096 0.031548683 -0.03022095 -407.95149 0 964800 -407.95149 -407.95149 0.0020434106 0.00025592242 0.0038962871 0.0019780221 -407.95149 0 964834 -407.95149 -407.95149 8.895328e-06 -1.4139612e-05 1.8659436e-05 2.2166159e-05 -407.95149 0 Loop time of 0.204422 on 1 procs for 442 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.949889797 -407.95148878 -407.95148878 Force two-norm initial, final = 0.891689 5.11837e-07 Force max component initial, final = 0.74013 1.11297e-07 Final line search alpha, max atom move = 1 1.11297e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15671 | 0.15671 | 0.15671 | 0.0 | 76.66 Neigh | 0.012344 | 0.012344 | 0.012344 | 0.0 | 6.04 Comm | 0.0088096 | 0.0088096 | 0.0088096 | 0.0 | 4.31 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.04 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.18 Other | | 0.02611 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964834 -407.97678 -407.97678 -376.53697 101.65505 -789.14649 -442.11947 -407.97678 0 964900 -407.97785 -407.97785 -0.30626804 6.3099229 3.242251 -10.470978 -407.97785 0 965000 -407.97786 -407.97786 -0.82322528 -0.72587046 -0.85337106 -0.89043433 -407.97786 0 965100 -407.97786 -407.97786 -0.0053256509 -0.028048362 0.0088455679 0.0032258416 -407.97786 0 965200 -407.97786 -407.97786 0.00074781167 -0.00069589871 0.0022670946 0.00067223909 -407.97786 0 965244 -407.97786 -407.97786 -3.3379823e-07 -5.2948748e-05 5.6396146e-05 -4.4487931e-06 -407.97786 0 Loop time of 0.193793 on 1 procs for 410 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 = -407.976779763 -407.977863685 -407.977863685 Force two-norm initial, final = 0.791713 8.83632e-08 Force max component initial, final = 0.676708 4.83713e-08 Final line search alpha, max atom move = 1 4.83713e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15052 | 0.15052 | 0.15052 | 0.0 | 77.67 Neigh | 0.011055 | 0.011055 | 0.011055 | 0.0 | 5.70 Comm | 0.0081379 | 0.0081379 | 0.0081379 | 0.0 | 4.20 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.17 Other | | 0.02368 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965244 -407.98097 -407.98097 -169.524 412.79389 -688.22926 -233.13661 -407.98097 0 965300 -407.98151 -407.98151 -3.8280769 -9.3394866 -1.5670667 -0.57767733 -407.98151 0 965400 -407.98151 -407.98151 -0.20431275 -0.19249174 -0.022657243 -0.39778927 -407.98151 0 965500 -407.98151 -407.98151 -0.54334326 -0.50759602 -0.11896241 -1.0034713 -407.98151 0 965600 -407.98151 -407.98151 -0.012332094 -0.33192144 0.92397634 -0.62905118 -407.98151 0 965700 -407.98151 -407.98151 -0.023261012 0.007669472 -0.052496423 -0.024956086 -407.98151 0 965800 -407.98151 -407.98151 -0.0061148764 -0.010759393 -0.0087004786 0.001115242 -407.98151 0 965900 -407.98151 -407.98151 -0.0064867577 -0.0086530386 -0.0041810727 -0.0066261619 -407.98151 0 966000 -407.98151 -407.98151 2.2523177e-05 -0.00014841834 0.00027133345 -5.5345588e-05 -407.98151 0 966080 -407.98151 -407.98151 1.3977494e-07 8.5610539e-08 4.63769e-09 3.290766e-07 -407.98151 0 Loop time of 0.350758 on 1 procs for 836 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.98096816 -407.981514272 -407.981514272 Force two-norm initial, final = 0.720793 5.49657e-10 Force max component initial, final = 0.590032 2.82104e-10 Final line search alpha, max atom move = 1 2.82104e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28648 | 0.28648 | 0.28648 | 0.0 | 81.68 Neigh | 0.0067832 | 0.0067832 | 0.0067832 | 0.0 | 1.93 Comm | 0.013938 | 0.013938 | 0.013938 | 0.0 | 3.97 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.04 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.18 Other | | 0.04279 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 966080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966080 -407.95842 -407.95842 177.95335 937.79531 -552.28953 148.35425 -407.95842 0 966100 -407.95924 -407.95924 -5.0713051 -48.431527 36.974622 -3.7570105 -407.95924 0 966200 -407.95926 -407.95926 -5.8299636 -1.8653439 -5.3782485 -10.246299 -407.95926 0 966300 -407.95926 -407.95926 -2.5011212 -0.05545186 -0.12979713 -7.3181147 -407.95926 0 966400 -407.95926 -407.95926 -0.14415663 -0.17135535 -0.092480511 -0.16863403 -407.95926 0 966500 -407.95926 -407.95926 0.050240959 0.051445507 0.028803904 0.070473467 -407.95926 0 966600 -407.95926 -407.95926 6.8508381e-05 0.00021059686 0.00015987049 -0.0001649422 -407.95926 0 966700 -407.95926 -407.95926 3.654473e-07 -5.2439655e-06 1.3513059e-05 -7.1727517e-06 -407.95926 0 966800 -407.95926 -407.95926 9.810283e-09 -4.5892222e-08 4.368069e-08 3.1642382e-08 -407.95926 0 966868 -407.95926 -407.95926 2.2040505e-09 4.0790763e-09 -2.4864322e-10 2.7817183e-09 -407.95926 0 Loop time of 0.338305 on 1 procs for 788 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.958421666 -407.959263156 -407.959263156 Force two-norm initial, final = 0.946464 4.66453e-12 Force max component initial, final = 0.803901 3.49478e-12 Final line search alpha, max atom move = 1 3.49478e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27694 | 0.27694 | 0.27694 | 0.0 | 81.86 Neigh | 0.0048978 | 0.0048978 | 0.0048978 | 0.0 | 1.45 Comm | 0.013511 | 0.013511 | 0.013511 | 0.0 | 3.99 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.04 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.17 Other | | 0.04227 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966868 -407.90612 -407.90612 536.20174 1439.4615 -417.84641 586.99009 -407.90612 0 966900 -407.9087 -407.9087 -8.6074358 -32.981327 34.453638 -27.294619 -407.9087 0 967000 -407.90877 -407.90877 0.31611021 12.155897 0.34785428 -11.55542 -407.90877 0 967100 -407.90878 -407.90878 0.59401481 0.770625 0.22819531 0.78322413 -407.90878 0 967200 -407.90878 -407.90878 -2.613532 -1.6681617 -3.8238243 -2.3486099 -407.90878 0 967300 -407.90878 -407.90878 -0.010508476 -0.019437698 -0.010055837 -0.0020318946 -407.90878 0 967384 -407.90878 -407.90878 -4.9482991e-05 -9.0080235e-05 -6.1430349e-05 3.0616092e-06 -407.90878 0 Loop time of 0.250115 on 1 procs for 516 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.906117445 -407.908781386 -407.908781386 Force two-norm initial, final = 1.39453 9.37265e-08 Force max component initial, final = 1.23406 7.71848e-08 Final line search alpha, max atom move = 1 7.71848e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19386 | 0.19386 | 0.19386 | 0.0 | 77.51 Neigh | 0.015802 | 0.015802 | 0.015802 | 0.0 | 6.32 Comm | 0.010418 | 0.010418 | 0.010418 | 0.0 | 4.17 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.17 Other | | 0.02952 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967384 -407.82799 -407.82799 681.62173 1523.6146 -327.62459 848.87515 -407.82799 0 967400 -407.83215 -407.83215 -60.000776 2.5865417 107.28977 -289.87864 -407.83215 0 967500 -407.8324 -407.8324 1.0529458 0.56434763 0.33633287 2.2581569 -407.8324 0 967600 -407.8324 -407.8324 -1.0664717 -1.6885797 -1.2652544 -0.24558112 -407.8324 0 967700 -407.8324 -407.8324 -1.1125194 -1.0119225 -1.0777233 -1.2479124 -407.8324 0 967767 -407.8324 -407.8324 -0.048810588 -0.067553815 -0.0032853175 -0.075592631 -407.8324 0 Loop time of 0.185889 on 1 procs for 383 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.827985289 -407.832403692 -407.832403692 Force two-norm initial, final = 1.54499 0.000122949 Force max component initial, final = 1.3066 6.48473e-05 Final line search alpha, max atom move = 1 6.48473e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14062 | 0.14062 | 0.14062 | 0.0 | 75.65 Neigh | 0.015936 | 0.015936 | 0.015936 | 0.0 | 8.57 Comm | 0.0080161 | 0.0080161 | 0.0080161 | 0.0 | 4.31 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.04 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.17 Other | | 0.02094 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967767 -407.73641 -407.73641 549.29419 1069.4448 -270.31857 848.75638 -407.73641 0 967800 -407.7405 -407.7405 26.050255 148.49314 2.2466031 -72.588979 -407.7405 0 967900 -407.74066 -407.74066 -7.5935914 -16.944704 12.115513 -17.951584 -407.74066 0 968000 -407.74067 -407.74067 2.6201437 2.6243332 2.8631289 2.3729691 -407.74067 0 968100 -407.74067 -407.74067 -0.085490682 -0.26764352 0.27218231 -0.26101083 -407.74067 0 968200 -407.74067 -407.74067 5.2409126e-05 -3.3092808e-05 0.00015406648 3.6253702e-05 -407.74067 0 968252 -407.74067 -407.74067 -2.3692224e-07 4.5022008e-07 -2.211087e-07 -9.3987809e-07 -407.74067 0 Loop time of 0.229031 on 1 procs for 485 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.736412125 -407.740668833 -407.740668833 Force two-norm initial, final = 1.22348 4.58608e-09 Force max component initial, final = 0.917515 1.06036e-09 Final line search alpha, max atom move = 1 1.06036e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1725 | 0.1725 | 0.1725 | 0.0 | 75.32 Neigh | 0.020561 | 0.020561 | 0.020561 | 0.0 | 8.98 Comm | 0.0098388 | 0.0098388 | 0.0098388 | 0.0 | 4.30 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.04 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.16 Other | | 0.02568 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968252 -407.63556 -407.63556 72.63491 -84.035914 -234.15454 536.09518 -407.63556 0 968300 -407.63764 -407.63764 -0.21835393 -1.5007018 -4.5698388 5.4154788 -407.63764 0 968400 -407.63768 -407.63768 -6.7926863 -7.5912721 -7.156622 -5.6301647 -407.63768 0 968500 -407.63768 -407.63768 -0.013240278 -0.019615168 -1.1470642 1.1269585 -407.63768 0 968600 -407.63768 -407.63768 -0.034421509 -0.98631508 -0.082976316 0.96602687 -407.63768 0 968700 -407.63768 -407.63768 -0.085376782 -0.083807059 -0.2021498 0.029826516 -407.63768 0 968800 -407.63768 -407.63768 -0.1489829 -0.11974167 -0.20395337 -0.12325367 -407.63768 0 968884 -407.63768 -407.63768 0.0080085483 0.007266391 0.0016344671 0.015124787 -407.63768 0 Loop time of 0.298548 on 1 procs for 632 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.635561919 -407.637683763 -407.637683763 Force two-norm initial, final = 0.542883 1.76311e-05 Force max component initial, final = 0.460109 1.2979e-05 Final line search alpha, max atom move = 1 1.2979e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23474 | 0.23474 | 0.23474 | 0.0 | 78.63 Neigh | 0.016011 | 0.016011 | 0.016011 | 0.0 | 5.36 Comm | 0.012145 | 0.012145 | 0.012145 | 0.0 | 4.07 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.17 Other | | 0.03504 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968884 -407.51704 -407.51704 -484.54482 -1359.9172 -251.33182 157.61452 -407.51704 0 968900 -407.51779 -407.51779 -9.7111573 -16.332139 -12.608109 -0.19322492 -407.51779 0 969000 -407.51782 -407.51782 -1.4315634 0.048695355 -2.4142832 -1.9291024 -407.51782 0 969100 -407.51782 -407.51782 -0.62717458 -0.98597169 0.096955694 -0.99250776 -407.51782 0 969200 -407.51782 -407.51782 -1.0848805 -1.3640252 0.021632529 -1.9122487 -407.51782 0 969300 -407.51782 -407.51782 0.011526237 0.0030535234 -0.034445426 0.065970613 -407.51782 0 969400 -407.51782 -407.51782 -0.0019952184 -0.017263857 -0.1100481 0.1213263 -407.51782 0 969500 -407.51782 -407.51782 -0.00065446871 -0.0057415537 -0.0027175 0.0064956476 -407.51782 0 969600 -407.51782 -407.51782 7.3621311e-05 0.00019993825 0.00046127203 -0.00044034635 -407.51782 0 969700 -407.51782 -407.51782 -2.4430803e-08 4.5054089e-07 2.0044978e-07 -7.2428307e-07 -407.51782 0 969785 -407.51782 -407.51782 1.5953807e-08 4.5770239e-08 1.5362106e-08 -1.3270925e-08 -407.51782 0 Loop time of 0.383689 on 1 procs for 901 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.517041812 -407.517819233 -407.517819233 Force two-norm initial, final = 1.19743 4.5657e-11 Force max component initial, final = 1.16722 3.93013e-11 Final line search alpha, max atom move = 1 3.93013e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30821 | 0.30821 | 0.30821 | 0.0 | 80.33 Neigh | 0.011991 | 0.011991 | 0.011991 | 0.0 | 3.13 Comm | 0.01565 | 0.01565 | 0.01565 | 0.0 | 4.08 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.04 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.18 Other | | 0.04699 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969785 -407.3849 -407.3849 -718.02145 -1903.5701 -300.95548 50.461205 -407.3849 0 969800 -407.38578 -407.38578 11.765378 18.642318 20.684377 -4.0305605 -407.38578 0 969900 -407.38578 -407.38578 0.43931217 0.3424976 0.69157308 0.28386583 -407.38578 0 970000 -407.38578 -407.38578 0.10057523 0.051300193 0.089887983 0.16053751 -407.38578 0 970100 -407.38578 -407.38578 0.00087895772 -0.040155457 -0.04215181 0.08494414 -407.38578 0 970159 -407.38578 -407.38578 -0.043590086 -0.049438065 -0.058334605 -0.022997588 -407.38578 0 Loop time of 0.158601 on 1 procs for 374 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.384899045 -407.385783017 -407.385783017 Force two-norm initial, final = 1.6546 6.91128e-05 Force max component initial, final = 1.63329 5.00144e-05 Final line search alpha, max atom move = 1 5.00144e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12754 | 0.12754 | 0.12754 | 0.0 | 80.42 Neigh | 0.004833 | 0.004833 | 0.004833 | 0.0 | 3.05 Comm | 0.006526 | 0.006526 | 0.006526 | 0.0 | 4.11 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.16 Other | | 0.01938 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 970159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970159 -407.40697 -407.40697 23.893818 63.748273 133.5732 -125.64001 -407.40697 0 970200 -407.40703 -407.40703 0.11833589 -0.80052158 -0.36358164 1.5191109 -407.40703 0 970300 -407.40703 -407.40703 -0.1230335 0.11670752 -0.081053515 -0.40475451 -407.40703 0 970400 -407.40703 -407.40703 0.28360115 0.31304243 -0.10805391 0.64581493 -407.40703 0 970500 -407.40703 -407.40703 -0.097728129 -0.055785189 -0.00098398569 -0.23641521 -407.40703 0 970600 -407.40703 -407.40703 -0.0060273601 -0.0064142752 -0.0057409241 -0.0059268809 -407.40703 0 970700 -407.40703 -407.40703 -3.7717803e-06 -1.4183093e-06 -1.2132387e-05 2.235355e-06 -407.40703 0 970800 -407.40703 -407.40703 4.9428999e-07 9.6233378e-07 -1.1345583e-07 6.3399201e-07 -407.40703 0 970861 -407.40703 -407.40703 -3.7023219e-09 4.2424477e-09 -1.189422e-08 -3.4551931e-09 -407.40703 0 Loop time of 0.289734 on 1 procs for 702 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.406966139 -407.407030338 -407.407030338 Force two-norm initial, final = 0.169066 1.33737e-11 Force max component initial, final = 0.114551 1.01998e-11 Final line search alpha, max atom move = 1 1.01998e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23739 | 0.23739 | 0.23739 | 0.0 | 81.93 Neigh | 0.0043793 | 0.0043793 | 0.0043793 | 0.0 | 1.51 Comm | 0.011731 | 0.011731 | 0.011731 | 0.0 | 4.05 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.05 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.18 Other | | 0.03559 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 970861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970861 -407.27839 -407.27839 -552.17756 -1604.0515 -288.673 236.19181 -407.27839 0 970900 -407.27943 -407.27943 4.7358947 10.453165 8.617463 -4.8629443 -407.27943 0 971000 -407.27946 -407.27946 1.5069415 2.1264869 2.5568229 -0.16248529 -407.27946 0 971100 -407.27946 -407.27946 -3.1230568 -4.0812417 -1.8212964 -3.4666322 -407.27946 0 971200 -407.27946 -407.27946 0.041099989 0.058751746 -0.028724234 0.093272454 -407.27946 0 971225 -407.27946 -407.27946 -0.080695015 -0.16008078 -0.0024047177 -0.079599551 -407.27946 0 Loop time of 0.171433 on 1 procs for 364 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.278389891 -407.279460608 -407.279460608 Force two-norm initial, final = 1.41539 0.000165124 Force max component initial, final = 1.37563 0.000137356 Final line search alpha, max atom move = 1 0.000137356 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13057 | 0.13057 | 0.13057 | 0.0 | 76.17 Neigh | 0.012821 | 0.012821 | 0.012821 | 0.0 | 7.48 Comm | 0.0073175 | 0.0073175 | 0.0073175 | 0.0 | 4.27 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.04 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.17 Other | | 0.02036 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971225 -407.16054 -407.16054 -283.25836 -1132.6466 -216.17273 499.04425 -407.16054 0 971300 -407.1621 -407.1621 -22.861973 -45.712841 -6.6682386 -16.204839 -407.1621 0 971400 -407.16212 -407.16212 -11.121815 -8.7205788 -5.2112085 -19.433658 -407.16212 0 971500 -407.16212 -407.16212 1.0356064 0.58981484 1.1647457 1.3522587 -407.16212 0 971600 -407.16212 -407.16212 -0.0027727469 0.0055669592 0.00082866016 -0.01471386 -407.16212 0 971700 -407.16212 -407.16212 0.0060982119 0.0079163731 0.0076074491 0.0027708136 -407.16212 0 971800 -407.16212 -407.16212 0.00036171889 -0.0019050853 0.0010768337 0.0019134082 -407.16212 0 971900 -407.16212 -407.16212 -0.0052147119 -0.0060943197 -0.0038389774 -0.0057108386 -407.16212 0 972000 -407.16212 -407.16212 0.0001983533 0.00029461436 9.9068081e-05 0.00020137745 -407.16212 0 972060 -407.16212 -407.16212 1.7357714e-06 1.5587126e-06 9.4125179e-07 2.7073499e-06 -407.16212 0 Loop time of 0.392708 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.160535099 -407.162123815 -407.162123815 Force two-norm initial, final = 1.08728 2.83614e-09 Force max component initial, final = 0.971011 2.31989e-09 Final line search alpha, max atom move = 1 2.31989e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3139 | 0.3139 | 0.3139 | 0.0 | 79.93 Neigh | 0.012836 | 0.012836 | 0.012836 | 0.0 | 3.27 Comm | 0.016052 | 0.016052 | 0.016052 | 0.0 | 4.09 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.05 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.18 Other | | 0.04902 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972060 -407.05775 -407.05775 -87.287382 -754.63966 -154.6014 647.37892 -407.05775 0 972100 -407.05968 -407.05968 -38.587372 -40.199171 -33.302333 -42.260612 -407.05968 0 972200 -407.05977 -407.05977 1.0810997 2.5808176 0.37664539 0.2858361 -407.05977 0 972300 -407.05977 -407.05977 -0.14163108 -0.15266441 -0.12702912 -0.14519971 -407.05977 0 972400 -407.05977 -407.05977 -0.01745432 0.10583587 -0.012416657 -0.14578217 -407.05977 0 972500 -407.05977 -407.05977 -0.0010142073 -0.0014336609 -0.00032536411 -0.001283597 -407.05977 0 972600 -407.05977 -407.05977 -5.3928159e-07 3.5614999e-06 2.3193611e-06 -7.4987058e-06 -407.05977 0 972651 -407.05977 -407.05977 -4.1301595e-07 1.6364118e-07 -4.2557774e-07 -9.771113e-07 -407.05977 0 Loop time of 0.273362 on 1 procs for 591 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.057746174 -407.059771005 -407.059771005 Force two-norm initial, final = 0.880901 1.30678e-09 Force max component initial, final = 0.646859 8.37285e-10 Final line search alpha, max atom move = 1 8.37285e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21322 | 0.21322 | 0.21322 | 0.0 | 78.00 Neigh | 0.016793 | 0.016793 | 0.016793 | 0.0 | 6.14 Comm | 0.011342 | 0.011342 | 0.011342 | 0.0 | 4.15 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.04 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.16 Other | | 0.03145 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972651 -406.97207 -406.97207 27.677974 -515.60083 -102.90311 701.53786 -406.97207 0 972700 -406.97414 -406.97414 -41.406741 -87.171891 -22.117519 -14.930812 -406.97414 0 972800 -406.97422 -406.97422 -0.34160292 -1.2966239 1.7885789 -1.5167637 -406.97422 0 972900 -406.97423 -406.97423 0.18553396 -1.0872894 1.3451644 0.29872688 -406.97423 0 973000 -406.97423 -406.97423 0.076764183 0.028636123 0.15922267 0.042433757 -406.97423 0 973100 -406.97423 -406.97423 -0.0086263337 0.012778002 -0.010111563 -0.02854544 -406.97423 0 973200 -406.97423 -406.97423 -0.00017091654 0.00052580513 -0.00085300971 -0.00018554505 -406.97423 0 973300 -406.97423 -406.97423 -7.8680973e-05 -5.9540316e-05 -0.00010108558 -7.5417023e-05 -406.97423 0 973379 -406.97423 -406.97423 1.0294768e-05 1.0330924e-05 9.9452597e-06 1.060812e-05 -406.97423 0 Loop time of 0.317865 on 1 procs for 728 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.972066039 -406.97422584 -406.97422584 Force two-norm initial, final = 0.774454 1.53024e-08 Force max component initial, final = 0.60135 9.09114e-09 Final line search alpha, max atom move = 1 9.09114e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25145 | 0.25145 | 0.25145 | 0.0 | 79.10 Neigh | 0.015093 | 0.015093 | 0.015093 | 0.0 | 4.75 Comm | 0.013043 | 0.013043 | 0.013043 | 0.0 | 4.10 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.18 Other | | 0.0376 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973379 -406.90464 -406.90464 97.120512 -323.78336 -59.438419 674.58332 -406.90464 0 973400 -406.9064 -406.9064 -17.385408 -7.6528108 -18.696766 -25.806648 -406.9064 0 973500 -406.90659 -406.90659 -1.608317 -6.3769217 -1.1894206 2.7413914 -406.90659 0 973600 -406.9066 -406.9066 2.2301947 0.56368862 3.4768393 2.6500562 -406.9066 0 973700 -406.9066 -406.9066 0.29625941 0.21104519 0.09694358 0.58078945 -406.9066 0 973800 -406.9066 -406.9066 -0.0067713855 -0.023905801 0.0021569163 0.0014347283 -406.9066 0 973900 -406.9066 -406.9066 -0.010944898 0.036608829 -0.084289806 0.014846285 -406.9066 0 974000 -406.9066 -406.9066 -0.013836515 -0.016127101 -0.020679763 -0.004702682 -406.9066 0 974044 -406.9066 -406.9066 -0.00085345888 0.0018095658 5.9577544e-05 -0.0044295199 -406.9066 0 Loop time of 0.301496 on 1 procs for 665 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.904644285 -406.906596093 -406.906596093 Force two-norm initial, final = 0.667974 6.47324e-06 Force max component initial, final = 0.578301 3.79679e-06 Final line search alpha, max atom move = 1 3.79679e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24179 | 0.24179 | 0.24179 | 0.0 | 80.20 Neigh | 0.011371 | 0.011371 | 0.011371 | 0.0 | 3.77 Comm | 0.012057 | 0.012057 | 0.012057 | 0.0 | 4.00 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.04 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.17 Other | | 0.03564 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974044 -406.85625 -406.85625 115.73309 -189.92872 -30.111009 567.23899 -406.85625 0 974100 -406.85758 -406.85758 20.14973 24.455667 21.67573 14.317792 -406.85758 0 974200 -406.85763 -406.85763 -6.4143089 -2.82356 -8.3255211 -8.0938456 -406.85763 0 974300 -406.85763 -406.85763 0.36160154 0.31941369 0.2488429 0.51654803 -406.85763 0 974400 -406.85763 -406.85763 -0.011430629 -0.082234696 -0.031824295 0.079767104 -406.85763 0 974500 -406.85763 -406.85763 -0.00035161926 -0.00037030004 -0.0003715644 -0.00031299336 -406.85763 0 974600 -406.85763 -406.85763 -9.2185098e-07 7.4387576e-06 1.23812e-05 -2.258551e-05 -406.85763 0 974700 -406.85763 -406.85763 3.4647802e-08 -3.1765697e-07 3.2006121e-07 1.0153917e-07 -406.85763 0 974775 -406.85763 -406.85763 8.8963477e-09 -2.7938434e-08 1.7870656e-08 3.6756821e-08 -406.85763 0 Loop time of 0.326447 on 1 procs for 731 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.856246993 -406.857634246 -406.857634246 Force two-norm initial, final = 0.535389 4.29708e-11 Force max component initial, final = 0.486348 3.15127e-11 Final line search alpha, max atom move = 1 3.15127e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26082 | 0.26082 | 0.26082 | 0.0 | 79.90 Neigh | 0.01334 | 0.01334 | 0.01334 | 0.0 | 4.09 Comm | 0.013119 | 0.013119 | 0.013119 | 0.0 | 4.02 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.05 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.17 Other | | 0.03844 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974775 -406.82578 -406.82578 99.257469 -95.751319 -10.770441 404.29417 -406.82578 0 974800 -406.82642 -406.82642 -16.494185 -16.689333 -22.555309 -10.237914 -406.82642 0 974900 -406.82649 -406.82649 -0.82316448 -1.7415301 0.50083221 -1.2287956 -406.82649 0 975000 -406.82649 -406.82649 1.0724158 0.81110879 0.72064956 1.685489 -406.82649 0 975100 -406.82649 -406.82649 0.18986326 -0.028528406 0.26586243 0.33225575 -406.82649 0 975200 -406.82649 -406.82649 -0.13131197 -0.10918242 -0.28279934 -0.0019541407 -406.82649 0 975300 -406.82649 -406.82649 0.0034447292 -0.048510562 -0.00083136302 0.059676112 -406.82649 0 975400 -406.82649 -406.82649 0.0053254719 0.0041483404 0.0064537082 0.0053743671 -406.82649 0 975427 -406.82649 -406.82649 -0.0023908232 0.0028523411 -0.0094339175 -0.00059089336 -406.82649 0 Loop time of 0.292929 on 1 procs for 652 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.825776908 -406.826491751 -406.826491751 Force two-norm initial, final = 0.372743 9.30768e-06 Force max component initial, final = 0.34669 8.09057e-06 Final line search alpha, max atom move = 1 8.09057e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23233 | 0.23233 | 0.23233 | 0.0 | 79.31 Neigh | 0.013768 | 0.013768 | 0.013768 | 0.0 | 4.70 Comm | 0.01203 | 0.01203 | 0.01203 | 0.0 | 4.11 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.04 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.18 Other | | 0.03415 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975427 -406.81103 -406.81103 61.595466 -32.661513 0.31672038 217.13119 -406.81103 0 975500 -406.81127 -406.81127 -7.3898081 7.6714278 -18.481282 -11.35957 -406.81127 0 975600 -406.81128 -406.81128 2.209498 1.744118 2.7394572 2.1449189 -406.81128 0 975700 -406.81128 -406.81128 0.18324048 0.31014791 0.14810163 0.091471908 -406.81128 0 975800 -406.81128 -406.81128 -0.03361436 -0.054046675 0.082715864 -0.12951227 -406.81128 0 975900 -406.81128 -406.81128 0.01336813 0.019567148 0.0032780934 0.017259148 -406.81128 0 976000 -406.81128 -406.81128 -0.00011004121 -0.00015142898 -4.4426399e-05 -0.00013426826 -406.81128 0 976100 -406.81128 -406.81128 -7.9114635e-07 -3.454061e-06 4.3763225e-06 -3.2957005e-06 -406.81128 0 976200 -406.81128 -406.81128 -4.501437e-09 -3.266636e-08 2.9378618e-08 -1.0216569e-08 -406.81128 0 976283 -406.81128 -406.81128 -5.8190839e-09 -1.7759517e-08 -5.0289894e-09 5.3312546e-09 -406.81128 0 Loop time of 0.365937 on 1 procs for 856 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.811034049 -406.811275971 -406.811275971 Force two-norm initial, final = 0.198776 1.70314e-11 Force max component initial, final = 0.186215 1.52321e-11 Final line search alpha, max atom move = 1 1.52321e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29734 | 0.29734 | 0.29734 | 0.0 | 81.25 Neigh | 0.0089645 | 0.0089645 | 0.0089645 | 0.0 | 2.45 Comm | 0.014728 | 0.014728 | 0.014728 | 0.0 | 4.02 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.04 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.18 Other | | 0.0441 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976283 -406.81075 -406.81075 2.3156885 -0.697297 0.22521291 7.4191496 -406.81075 0 976300 -406.81081 -406.81081 12.806626 43.686652 4.35967 -9.6264435 -406.81081 0 976400 -406.81082 -406.81082 -0.22140408 -1.0496102 -0.46930998 0.85470794 -406.81082 0 976500 -406.81082 -406.81082 -1.5467906 -2.3459518 -1.869859 -0.42456105 -406.81082 0 976600 -406.81082 -406.81082 -0.065951266 -0.22493269 0.16618313 -0.13910424 -406.81082 0 976700 -406.81082 -406.81082 -0.0014892404 0.00030894232 0.0011712723 -0.0059479358 -406.81082 0 976800 -406.81082 -406.81082 0.00015723268 0.00015032236 -3.5493569e-05 0.00035686925 -406.81082 0 976840 -406.81082 -406.81082 0.00020449225 0.0002469979 0.00015103789 0.00021544095 -406.81082 0 Loop time of 0.240742 on 1 procs for 557 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.810754543 -406.810819181 -406.810819181 Force two-norm initial, final = 0.0333234 3.10755e-07 Force max component initial, final = 0.0122338 2.11843e-07 Final line search alpha, max atom move = 1 2.11843e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19639 | 0.19639 | 0.19639 | 0.0 | 81.58 Neigh | 0.0059557 | 0.0059557 | 0.0059557 | 0.0 | 2.47 Comm | 0.0093975 | 0.0093975 | 0.0093975 | 0.0 | 3.90 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.04 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.18 Other | | 0.02847 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 976840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976840 -406.82487 -406.82487 -55.760769 31.040551 0.6404832 -198.96334 -406.82487 0 976900 -406.82507 -406.82507 16.702176 12.01959 21.089966 16.996971 -406.82507 0 977000 -406.82508 -406.82508 -1.0876053 -1.3399771 -3.0874961 1.1646574 -406.82508 0 977100 -406.82508 -406.82508 -0.10869748 -0.17522725 -0.332168 0.1813028 -406.82508 0 977200 -406.82508 -406.82508 -0.057246863 -0.086237863 -0.056145636 -0.029357089 -406.82508 0 977300 -406.82508 -406.82508 -0.0030473843 -0.11989633 0.07459987 0.036154308 -406.82508 0 977400 -406.82508 -406.82508 0.00028539929 -0.0031670791 -0.00037716089 0.0044004379 -406.82508 0 977500 -406.82508 -406.82508 0.00020173004 0.00081713739 -7.9051457e-05 -0.00013289582 -406.82508 0 977600 -406.82508 -406.82508 -2.2223548e-05 -1.2751323e-05 -4.5843512e-05 -8.0758081e-06 -406.82508 0 977700 -406.82508 -406.82508 8.1820878e-08 2.4865067e-08 1.2532898e-07 9.5268587e-08 -406.82508 0 977747 -406.82508 -406.82508 -3.0406054e-09 -2.2882326e-09 -1.5028958e-09 -5.3306877e-09 -406.82508 0 Loop time of 0.392681 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.824865533 -406.825081101 -406.825081101 Force two-norm initial, final = 0.182455 7.89539e-12 Force max component initial, final = 0.170645 4.57204e-12 Final line search alpha, max atom move = 1 4.57204e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32149 | 0.32149 | 0.32149 | 0.0 | 81.87 Neigh | 0.0083795 | 0.0083795 | 0.0083795 | 0.0 | 2.13 Comm | 0.015272 | 0.015272 | 0.015272 | 0.0 | 3.89 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.16 Other | | 0.04677 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977747 -406.85452 -406.85452 -90.334855 93.180073 12.941832 -377.12647 -406.85452 0 977800 -406.85514 -406.85514 -4.647217 -0.63587485 -13.786817 0.48104049 -406.85514 0 977900 -406.85517 -406.85517 -2.6558541 -0.45795614 -3.1549589 -4.3546474 -406.85517 0 978000 -406.85517 -406.85517 -0.55357379 -0.66311457 -0.15781032 -0.83979648 -406.85517 0 978100 -406.85517 -406.85517 0.014367937 -0.068259928 -0.01909797 0.13046171 -406.85517 0 978200 -406.85517 -406.85517 -5.60341e-05 -0.00057061101 0.00045328287 -5.0774154e-05 -406.85517 0 978300 -406.85517 -406.85517 -1.6041592e-05 -1.5414516e-05 -1.5762839e-05 -1.6947421e-05 -406.85517 0 978400 -406.85517 -406.85517 2.9995947e-09 3.1065938e-09 -2.7019992e-10 6.1623901e-09 -406.85517 0 978451 -406.85517 -406.85517 2.7615834e-09 2.337261e-09 2.8562604e-09 3.0912288e-09 -406.85517 0 Loop time of 0.309346 on 1 procs for 704 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.85451676 -406.855170147 -406.855170147 Force two-norm initial, final = 0.348404 4.30958e-12 Force max component initial, final = 0.323431 2.6512e-12 Final line search alpha, max atom move = 1 2.6512e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24967 | 0.24967 | 0.24967 | 0.0 | 80.71 Neigh | 0.010479 | 0.010479 | 0.010479 | 0.0 | 3.39 Comm | 0.012161 | 0.012161 | 0.012161 | 0.0 | 3.93 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.17 Other | | 0.03641 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978451 -406.90167 -406.90167 -106.55637 181.45391 32.660426 -533.78344 -406.90167 0 978500 -406.90291 -406.90291 0.026042634 -23.770567 32.063398 -8.214703 -406.90291 0 978600 -406.90297 -406.90297 3.1348434 0.44384984 5.9565379 3.0041424 -406.90297 0 978700 -406.90297 -406.90297 0.20826287 0.33898137 0.56130164 -0.27549439 -406.90297 0 978800 -406.90297 -406.90297 -0.047662739 -0.34510698 0.04736253 0.15475623 -406.90297 0 978900 -406.90297 -406.90297 -0.069695984 -0.046511491 -0.088352756 -0.074223703 -406.90297 0 979000 -406.90297 -406.90297 0.00029454971 8.3783408e-05 0.00042880318 0.00037106254 -406.90297 0 979100 -406.90297 -406.90297 2.2488811e-07 1.7815419e-07 1.678686e-07 3.2864154e-07 -406.90297 0 979200 -406.90297 -406.90297 2.9854062e-08 3.3238807e-08 3.8201015e-08 1.8122365e-08 -406.90297 0 979268 -406.90297 -406.90297 -5.6653897e-09 -9.0443308e-09 -8.5683242e-09 6.1648582e-10 -406.90297 0 Loop time of 0.367822 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.901671056 -406.902970518 -406.902970518 Force two-norm initial, final = 0.504585 1.1045e-11 Force max component initial, final = 0.457733 7.75391e-12 Final line search alpha, max atom move = 1 7.75391e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29602 | 0.29602 | 0.29602 | 0.0 | 80.48 Neigh | 0.014046 | 0.014046 | 0.014046 | 0.0 | 3.82 Comm | 0.014441 | 0.014441 | 0.014441 | 0.0 | 3.93 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.04 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.16 Other | | 0.04257 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979268 -406.96759 -406.96759 -89.205873 309.08124 61.313089 -638.01194 -406.96759 0 979300 -406.9693 -406.9693 4.3599392 -7.1195523 13.558928 6.6404418 -406.9693 0 979400 -406.96944 -406.96944 -2.1421827 2.6634516 -6.8792582 -2.2107414 -406.96944 0 979500 -406.96945 -406.96945 2.9546258 1.0503977 3.8449897 3.9684899 -406.96945 0 979600 -406.96945 -406.96945 0.33352938 -0.62940025 1.1626259 0.46736246 -406.96945 0 979700 -406.96945 -406.96945 0.1432803 0.1031798 0.080618261 0.24604284 -406.96945 0 979800 -406.96945 -406.96945 0.042082102 0.058252551 0.0026927083 0.065301046 -406.96945 0 979900 -406.96945 -406.96945 0.062038173 0.10572182 0.072362776 0.0080299241 -406.96945 0 980000 -406.96945 -406.96945 6.5446668e-05 -0.00066460906 0.0005257356 0.00033521346 -406.96945 0 980100 -406.96945 -406.96945 -5.2268488e-05 -1.7282621e-06 4.4195431e-05 -0.00019927263 -406.96945 0 980200 -406.96945 -406.96945 -2.0657561e-08 2.5186864e-07 -3.4191592e-07 2.8074593e-08 -406.96945 0 980213 -406.96945 -406.96945 2.2967557e-09 -1.2321714e-08 2.8570211e-08 -9.3582302e-09 -406.96945 0 Loop time of 0.427022 on 1 procs for 945 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.967594975 -406.969449914 -406.969449914 Force two-norm initial, final = 0.632901 2.46445e-10 Force max component initial, final = 0.547034 5.0194e-11 Final line search alpha, max atom move = 1 5.0194e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34657 | 0.34657 | 0.34657 | 0.0 | 81.16 Neigh | 0.011224 | 0.011224 | 0.011224 | 0.0 | 2.63 Comm | 0.016819 | 0.016819 | 0.016819 | 0.0 | 3.94 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.05 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.17 Other | | 0.05147 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980213 -407.05188 -407.05188 -18.54003 500.73098 104.22874 -660.57981 -407.05188 0 980300 -407.05391 -407.05391 0.11314491 -14.823093 1.7416152 13.420913 -407.05391 0 980400 -407.05394 -407.05394 4.644903 1.9882143 7.0378071 4.9086877 -407.05394 0 980500 -407.05394 -407.05394 0.012491589 0.012286529 0.093255426 -0.068067187 -407.05394 0 980600 -407.05394 -407.05394 0.0021407333 0.0018344065 0.0018377521 0.0027500414 -407.05394 0 980700 -407.05394 -407.05394 1.0922379e-08 -1.5046636e-07 1.8113133e-08 1.6512037e-07 -407.05394 0 980800 -407.05394 -407.05394 1.9023178e-08 1.6205331e-08 7.0669512e-08 -2.9805309e-08 -407.05394 0 980900 -407.05394 -407.05394 2.8707901e-09 1.2274699e-09 3.9527181e-09 3.4321822e-09 -407.05394 0 980947 -407.05394 -407.05394 -6.3396985e-09 -2.07404e-08 4.6231072e-09 -2.9018029e-09 -407.05394 0 Loop time of 0.340519 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.05187958 -407.053936911 -407.053936911 Force two-norm initial, final = 0.737257 1.90665e-11 Force max component initial, final = 0.566301 1.77737e-11 Final line search alpha, max atom move = 1 1.77737e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27169 | 0.27169 | 0.27169 | 0.0 | 79.79 Neigh | 0.014413 | 0.014413 | 0.014413 | 0.0 | 4.23 Comm | 0.013591 | 0.013591 | 0.013591 | 0.0 | 3.99 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.04 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.17 Other | | 0.04011 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980947 -407.15337 -407.15337 88.451654 738.01087 155.86437 -628.52028 -407.15337 0 981000 -407.15528 -407.15528 19.151415 44.252211 -5.406372 18.608405 -407.15528 0 981100 -407.15537 -407.15537 -2.8197548 -4.1102073 2.8847631 -7.2338201 -407.15537 0 981200 -407.15537 -407.15537 1.2372327 1.6902921 0.30983357 1.7115723 -407.15537 0 981300 -407.15537 -407.15537 -0.053479971 0.54430915 0.03760805 -0.74235711 -407.15537 0 981400 -407.15537 -407.15537 0.0016112812 0.0032977089 0.020264612 -0.018728478 -407.15537 0 981500 -407.15537 -407.15537 5.9306468e-05 4.8937698e-05 6.9947755e-05 5.903395e-05 -407.15537 0 981511 -407.15537 -407.15537 1.0545985e-05 8.0410771e-06 -1.4224167e-05 3.7821047e-05 -407.15537 0 Loop time of 0.256506 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.153369755 -407.155373389 -407.155373389 Force two-norm initial, final = 0.858116 3.78657e-08 Force max component initial, final = 0.632616 3.24303e-08 Final line search alpha, max atom move = 1 3.24303e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20112 | 0.20112 | 0.20112 | 0.0 | 78.41 Neigh | 0.014875 | 0.014875 | 0.014875 | 0.0 | 5.80 Comm | 0.010457 | 0.010457 | 0.010457 | 0.0 | 4.08 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.04 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.18 Other | | 0.02948 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981511 -407.27063 -407.27063 263.73362 1100.4764 213.86263 -523.13818 -407.27063 0 981600 -407.27226 -407.27226 -2.0910451 10.43798 -5.7022982 -11.008817 -407.27226 0 981700 -407.27228 -407.27228 -0.123611 0.68400795 -4.039028 2.9841871 -407.27228 0 981800 -407.27228 -407.27228 -0.24198395 0.065125229 -0.70774757 -0.083329501 -407.27228 0 981900 -407.27228 -407.27228 0.0094065263 0.010575098 0.0073434184 0.010301063 -407.27228 0 982000 -407.27228 -407.27228 -0.00020344934 -0.00020917175 -0.00018964724 -0.00021152904 -407.27228 0 982100 -407.27228 -407.27228 -3.4095753e-07 -4.2308e-07 -2.50979e-07 -3.4881357e-07 -407.27228 0 982158 -407.27228 -407.27228 -6.2339799e-09 -2.2125177e-08 -4.1567935e-08 4.4991172e-08 -407.27228 0 Loop time of 0.314626 on 1 procs for 647 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.270626776 -407.272282916 -407.272282916 Force two-norm initial, final = 1.06983 6.5025e-11 Force max component initial, final = 0.943291 3.85833e-11 Final line search alpha, max atom move = 1 3.85833e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24598 | 0.24598 | 0.24598 | 0.0 | 78.18 Neigh | 0.016376 | 0.016376 | 0.016376 | 0.0 | 5.20 Comm | 0.013259 | 0.013259 | 0.013259 | 0.0 | 4.21 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.18 Other | | 0.03833 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 64 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982158 -407.39896 -407.39896 513.08207 1576.0775 285.65302 -322.48429 -407.39896 0 982200 -407.40011 -407.40011 -17.032152 -18.47172 11.401538 -44.026275 -407.40011 0 982300 -407.40015 -407.40015 -13.172712 -5.0124382 -21.349848 -13.155851 -407.40015 0 982400 -407.40016 -407.40016 -1.7718312 -4.58125 -1.2062482 0.47200446 -407.40016 0 982500 -407.40016 -407.40016 0.41304543 0.28734642 0.5255515 0.42623836 -407.40016 0 982572 -407.40016 -407.40016 -0.010138214 -0.014663501 -0.014275239 -0.0014759014 -407.40016 0 Loop time of 0.213147 on 1 procs for 414 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.398963045 -407.400159302 -407.400159302 Force two-norm initial, final = 1.40385 5.71895e-05 Force max component initial, final = 1.3511 1.25634e-05 Final line search alpha, max atom move = 1 1.25634e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16051 | 0.16051 | 0.16051 | 0.0 | 75.31 Neigh | 0.017352 | 0.017352 | 0.017352 | 0.0 | 8.14 Comm | 0.0092204 | 0.0092204 | 0.0092204 | 0.0 | 4.33 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.17 Other | | 0.02563 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982572 -407.5276 -407.5276 636.40207 1783.4225 307.7626 -181.97889 -407.5276 0 982600 -407.52849 -407.52849 -9.0935142 -1.1553871 10.564015 -36.68917 -407.52849 0 982700 -407.5285 -407.5285 2.4216863 5.7083125 2.1382133 -0.58146685 -407.5285 0 982800 -407.5285 -407.5285 -0.58394329 -1.4775267 0.038641672 -0.31294481 -407.5285 0 982900 -407.5285 -407.5285 0.0036841922 -0.03354377 -0.071432387 0.11602873 -407.5285 0 983000 -407.5285 -407.5285 0.0015552969 0.016763523 -0.009594606 -0.0025030269 -407.5285 0 983100 -407.5285 -407.5285 5.6858094e-06 -4.8809346e-05 2.9265774e-05 3.6601e-05 -407.5285 0 983200 -407.5285 -407.5285 1.8495555e-07 1.8325714e-07 1.3050379e-07 2.4110571e-07 -407.5285 0 983300 -407.5285 -407.5285 -1.263644e-08 -1.5842135e-08 -1.8248043e-08 -3.8191424e-09 -407.5285 0 983302 -407.5285 -407.5285 -4.7738134e-10 -6.2250673e-10 1.6758926e-10 -9.7722654e-10 -407.5285 0 Loop time of 0.325912 on 1 procs for 730 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.527601462 -407.528504717 -407.528504717 Force two-norm initial, final = 1.56051 2.36383e-12 Force max component initial, final = 1.52933 8.38643e-13 Final line search alpha, max atom move = 1 8.38643e-13 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26284 | 0.26284 | 0.26284 | 0.0 | 80.65 Neigh | 0.0095856 | 0.0095856 | 0.0095856 | 0.0 | 2.94 Comm | 0.013096 | 0.013096 | 0.013096 | 0.0 | 4.02 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.04 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.17 Other | | 0.03969 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983302 -407.64076 -407.64076 407.66119 1254.281 261.19175 -292.48917 -407.64076 0 983400 -407.64166 -407.64166 5.0054638 2.2236506 7.3742401 5.4185007 -407.64166 0 983500 -407.64167 -407.64167 -0.40198438 -0.77907037 0.063342529 -0.4902253 -407.64167 0 983600 -407.64167 -407.64167 0.21432584 0.61391328 0.52801024 -0.49894599 -407.64167 0 983700 -407.64167 -407.64167 -0.22895316 -0.14334767 -0.58158111 0.038069305 -407.64167 0 983800 -407.64167 -407.64167 -0.075881108 -0.08222595 -0.093047764 -0.052369611 -407.64167 0 983900 -407.64167 -407.64167 -0.1727801 -0.31180342 -0.18585234 -0.020684542 -407.64167 0 984000 -407.64167 -407.64167 -0.034634544 -0.087546601 -0.026040588 0.009683558 -407.64167 0 984098 -407.64167 -407.64167 -9.001953e-05 -7.0911621e-05 -0.00011259553 -8.6551444e-05 -407.64167 0 Loop time of 0.366635 on 1 procs for 796 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.640756908 -407.641668625 -407.641668625 Force two-norm initial, final = 1.13056 2.13485e-06 Force max component initial, final = 1.07604 4.84505e-07 Final line search alpha, max atom move = 1 4.84505e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29419 | 0.29419 | 0.29419 | 0.0 | 80.24 Neigh | 0.012248 | 0.012248 | 0.012248 | 0.0 | 3.34 Comm | 0.014652 | 0.014652 | 0.014652 | 0.0 | 4.00 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.18 Other | | 0.04476 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984098 -407.73481 -407.73481 -32.086467 206.21437 263.07831 -565.55209 -407.73481 0 984100 -407.73495 -407.73495 -202.80608 -210.92024 -216.86666 -180.63134 -407.73495 0 984200 -407.73678 -407.73678 3.9584624 5.641207 0.50217026 5.7320098 -407.73678 0 984300 -407.7368 -407.7368 -2.2546424 -1.4802689 -0.37327319 -4.910385 -407.7368 0 984400 -407.7368 -407.7368 -0.18474493 0.086179402 0.15455572 -0.79496991 -407.7368 0 984500 -407.7368 -407.7368 -0.013339099 -0.093057986 -0.0058098465 0.058850537 -407.7368 0 984600 -407.7368 -407.7368 -0.028253584 0.0032448191 -0.029337513 -0.05866806 -407.7368 0 984656 -407.7368 -407.7368 -0.00015917367 -0.0012229066 0.0017296852 -0.00098429969 -407.7368 0 Loop time of 0.267032 on 1 procs for 558 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.73480692 -407.736803689 -407.736803689 Force two-norm initial, final = 0.586538 2.04524e-06 Force max component initial, final = 0.485314 1.484e-06 Final line search alpha, max atom move = 1 1.484e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20954 | 0.20954 | 0.20954 | 0.0 | 78.47 Neigh | 0.013814 | 0.013814 | 0.013814 | 0.0 | 5.17 Comm | 0.010959 | 0.010959 | 0.010959 | 0.0 | 4.10 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.04 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.18 Other | | 0.03214 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984656 -407.82 -407.82 -443.80756 -826.53908 322.77385 -827.65745 -407.82 0 984700 -407.82357 -407.82357 -11.555269 14.025544 -11.307959 -37.383392 -407.82357 0 984800 -407.82383 -407.82383 4.9994958 2.225761 8.5866449 4.1860814 -407.82383 0 984900 -407.82384 -407.82384 1.3105509 -2.6496347 2.890424 3.6908634 -407.82384 0 985000 -407.82384 -407.82384 0.4940439 0.31674143 0.64518239 0.52020787 -407.82384 0 985100 -407.82384 -407.82384 0.0021972275 0.001528934 0.00034811435 0.0047146342 -407.82384 0 985200 -407.82384 -407.82384 3.1181111e-05 -6.127795e-05 0.00025051586 -9.5694577e-05 -407.82384 0 985267 -407.82384 -407.82384 -1.5047804e-07 -4.5979597e-07 4.4743791e-08 -3.6381951e-08 -407.82384 0 Loop time of 0.333265 on 1 procs for 611 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.820000712 -407.823839698 -407.823839698 Force two-norm initial, final = 1.06535 1.99053e-09 Force max component initial, final = 0.71019 3.94583e-10 Final line search alpha, max atom move = 1 3.94583e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25241 | 0.25241 | 0.25241 | 0.0 | 75.74 Neigh | 0.024854 | 0.024854 | 0.024854 | 0.0 | 7.46 Comm | 0.014249 | 0.014249 | 0.014249 | 0.0 | 4.28 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.04 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.19 Other | | 0.04101 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985267 -407.89618 -407.89618 -642.00215 -1408.8296 384.0868 -901.26359 -407.89618 0 985300 -407.90036 -407.90036 63.948518 133.2652 80.542912 -21.96256 -407.90036 0 985400 -407.90069 -407.90069 4.4324945 5.5299184 3.5399889 4.2275761 -407.90069 0 985500 -407.90069 -407.90069 0.027611606 -0.055189966 1.9230108 -1.784986 -407.90069 0 985600 -407.90069 -407.90069 0.1784136 0.33546059 0.01982712 0.1799531 -407.90069 0 985700 -407.90069 -407.90069 -0.055889159 -0.0027189445 -0.25089415 0.085945618 -407.90069 0 985762 -407.90069 -407.90069 -0.0043763684 -0.0091368702 -0.0024388331 -0.0015534017 -407.90069 0 Loop time of 0.280832 on 1 procs for 495 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.896183524 -407.900692517 -407.900692517 Force two-norm initial, final = 1.49178 1.11763e-05 Force max component initial, final = 1.20847 7.84004e-06 Final line search alpha, max atom move = 1 7.84004e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21256 | 0.21256 | 0.21256 | 0.0 | 75.69 Neigh | 0.019996 | 0.019996 | 0.019996 | 0.0 | 7.12 Comm | 0.012074 | 0.012074 | 0.012074 | 0.0 | 4.30 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.19 Other | | 0.03558 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985762 -407.95022 -407.95022 -516.17183 -1388.2309 491.61667 -651.90129 -407.95022 0 985800 -407.9529 -407.9529 45.791195 33.166553 60.858993 43.348039 -407.9529 0 985900 -407.95305 -407.95305 -0.47559395 -3.381497 -0.7526233 2.7073385 -407.95305 0 986000 -407.95305 -407.95305 -2.7791606 -1.1211925 -3.2646491 -3.9516402 -407.95305 0 986100 -407.95305 -407.95305 -0.064836822 0.15605041 -0.060268551 -0.29029233 -407.95305 0 986193 -407.95306 -407.95306 0.045738918 0.055578267 0.040705692 0.040932795 -407.95306 0 Loop time of 0.210923 on 1 procs for 431 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.950215515 -407.953055008 -407.953055008 Force two-norm initial, final = 1.39309 7.50641e-05 Force max component initial, final = 1.19029 4.76769e-05 Final line search alpha, max atom move = 1 4.76769e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15944 | 0.15944 | 0.15944 | 0.0 | 75.59 Neigh | 0.017463 | 0.017463 | 0.017463 | 0.0 | 8.28 Comm | 0.0089335 | 0.0089335 | 0.0089335 | 0.0 | 4.24 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.04 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.19 Other | | 0.0246 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986193 -407.97287 -407.97287 -157.86133 -943.01582 648.52313 -179.09129 -407.97287 0 986200 -407.97367 -407.97367 -270.28246 -249.0279 -268.65499 -293.1645 -407.97367 0 986300 -407.97383 -407.97383 -11.82941 2.4397226 -23.116255 -14.811697 -407.97383 0 986400 -407.97384 -407.97384 9.0376847 17.604954 15.045879 -5.5377788 -407.97384 0 986500 -407.97384 -407.97384 0.01251639 0.038785715 -0.025627457 0.024390911 -407.97384 0 986600 -407.97384 -407.97384 0.0060672777 -0.00082258954 -0.0027568589 0.021781282 -407.97384 0 986700 -407.97384 -407.97384 2.354824e-05 -4.6177412e-05 -9.0057752e-05 0.00020687988 -407.97384 0 986800 -407.97384 -407.97384 6.5141626e-08 -6.8329971e-08 -5.0946945e-08 3.1470179e-07 -407.97384 0 986859 -407.97384 -407.97384 -5.5588771e-08 -9.396657e-08 -1.5050528e-08 -5.7749214e-08 -407.97384 0 Loop time of 0.284672 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.972872224 -407.973838998 -407.973838998 Force two-norm initial, final = 0.997172 1.06055e-10 Force max component initial, final = 0.808298 8.05893e-11 Final line search alpha, max atom move = 1 8.05893e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23008 | 0.23008 | 0.23008 | 0.0 | 80.82 Neigh | 0.0078948 | 0.0078948 | 0.0078948 | 0.0 | 2.77 Comm | 0.011515 | 0.011515 | 0.011515 | 0.0 | 4.05 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.05 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.17 Other | | 0.03454 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986859 -407.96333 -407.96333 213.41259 -433.05811 799.62227 273.67359 -407.96333 0 986900 -407.96421 -407.96421 -44.218851 -77.552743 -21.035149 -34.068661 -407.96421 0 987000 -407.96424 -407.96424 2.0789487 2.8012884 2.4972121 0.93834549 -407.96424 0 987100 -407.96425 -407.96425 -0.71617072 -7.8629122 -0.5736687 6.2880688 -407.96425 0 987200 -407.96425 -407.96425 -0.020206002 0.0025353554 -0.042991701 -0.020161662 -407.96425 0 987300 -407.96425 -407.96425 0.00022059762 0.00018660057 0.00014523991 0.00032995237 -407.96425 0 987400 -407.96425 -407.96425 3.5560948e-09 -7.9583948e-08 1.401461e-07 -4.9893864e-08 -407.96425 0 987500 -407.96425 -407.96425 -9.2475312e-10 -2.4623566e-09 -1.1745305e-09 8.6262783e-10 -407.96425 0 987520 -407.96425 -407.96425 -2.2927381e-09 2.9664068e-09 -8.8496152e-10 -8.9596597e-09 -407.96425 0 Loop time of 0.294483 on 1 procs for 661 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.963325784 -407.964247918 -407.964247918 Force two-norm initial, final = 0.821265 8.31805e-12 Force max component initial, final = 0.685332 7.67963e-12 Final line search alpha, max atom move = 1 7.67963e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22815 | 0.22815 | 0.22815 | 0.0 | 77.48 Neigh | 0.013685 | 0.013685 | 0.013685 | 0.0 | 4.65 Comm | 0.012951 | 0.012951 | 0.012951 | 0.0 | 4.40 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.04 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.19 Other | | 0.039 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 45 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 : 987520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987520 -407.92752 -407.92752 463.7701 -90.763876 905.19498 576.8792 -407.92752 0 987600 -407.9294 -407.9294 -3.3944308 -6.5651354 -2.0168975 -1.6012596 -407.9294 0 987700 -407.92943 -407.92943 -0.8628195 -1.6273648 -0.45045231 -0.5106414 -407.92943 0 987800 -407.92943 -407.92943 -0.32085231 -0.18294977 -0.49619715 -0.28341 -407.92943 0 987880 -407.92943 -407.92943 0.000894252 -0.0071187215 0.0089476966 0.00085378089 -407.92943 0 Loop time of 0.173553 on 1 procs for 360 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.927517192 -407.929428686 -407.929428686 Force two-norm initial, final = 0.939856 2.11785e-05 Force max component initial, final = 0.775932 7.66876e-06 Final line search alpha, max atom move = 1 7.66876e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12744 | 0.12744 | 0.12744 | 0.0 | 73.43 Neigh | 0.017781 | 0.017781 | 0.017781 | 0.0 | 10.25 Comm | 0.0079019 | 0.0079019 | 0.0079019 | 0.0 | 4.55 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.04 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.16 Other | | 0.0201 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9357 Ave neighs/atom = 80.6638 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987880 -407.87282 -407.87282 563.47099 24.577595 945.96174 719.87364 -407.87282 0 987900 -407.87523 -407.87523 16.975119 0.75466928 -16.211688 66.382377 -407.87523 0 988000 -407.87545 -407.87545 -12.224203 -7.5555792 -10.871769 -18.245262 -407.87545 0 988100 -407.87546 -407.87546 -0.46062278 -1.9967749 0.060333379 0.55457315 -407.87546 0 988200 -407.87546 -407.87546 -0.13433381 -0.08758684 0.065570733 -0.38098531 -407.87546 0 988300 -407.87546 -407.87546 0.02033994 0.059970613 0.120523 -0.11947379 -407.87546 0 988357 -407.87546 -407.87546 0.0056316378 0.0067464524 0.0074491664 0.0026992947 -407.87546 0 Loop time of 0.208428 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.872824285 -407.875457178 -407.875457178 Force two-norm initial, final = 1.04001 9.93243e-06 Force max component initial, final = 0.811126 6.3871e-06 Final line search alpha, max atom move = 1 6.3871e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1596 | 0.1596 | 0.1596 | 0.0 | 76.58 Neigh | 0.013716 | 0.013716 | 0.013716 | 0.0 | 6.58 Comm | 0.00898 | 0.00898 | 0.00898 | 0.0 | 4.31 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.18 Other | | 0.02566 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988357 -407.80773 -407.80773 463.01365 -124.2555 840.16768 673.12878 -407.80773 0 988400 -407.80997 -407.80997 -54.306185 -109.2864 -64.25801 10.625857 -407.80997 0 988500 -407.81007 -407.81007 -0.67634251 1.2881457 -1.3172669 -1.9999063 -407.81007 0 988600 -407.81007 -407.81007 0.58877709 1.4049386 0.28620023 0.075192448 -407.81007 0 988700 -407.81007 -407.81007 0.047501764 0.034516317 -0.044497272 0.15248625 -407.81007 0 988800 -407.81007 -407.81007 -0.043560621 -0.028384156 -0.049704988 -0.052592718 -407.81007 0 988900 -407.81007 -407.81007 -0.0029908145 -0.0033914628 -0.0015636871 -0.0040172936 -407.81007 0 989000 -407.81007 -407.81007 -8.2248194e-07 7.5538368e-07 -1.3418921e-06 -1.8809374e-06 -407.81007 0 989100 -407.81007 -407.81007 7.9108882e-08 1.537509e-07 7.6071701e-08 7.5040498e-09 -407.81007 0 989137 -407.81007 -407.81007 -1.1041924e-08 -1.5687225e-08 -3.0083653e-08 1.2645106e-08 -407.81007 0 Loop time of 0.331841 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.807726368 -407.810068442 -407.810068442 Force two-norm initial, final = 0.948311 5.07188e-11 Force max component initial, final = 0.720689 2.5804e-11 Final line search alpha, max atom move = 1 2.5804e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25564 | 0.25564 | 0.25564 | 0.0 | 77.04 Neigh | 0.019197 | 0.019197 | 0.019197 | 0.0 | 5.78 Comm | 0.014662 | 0.014662 | 0.014662 | 0.0 | 4.42 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.05 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.17 Other | | 0.04163 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989137 -407.74319 -407.74319 245.71228 -363.28743 611.25239 489.17188 -407.74319 0 989200 -407.74449 -407.74449 4.3394644 3.1713673 5.6704161 4.1766097 -407.74449 0 989300 -407.74454 -407.74454 -8.0373027 -1.3324823 -20.565173 -2.2142532 -407.74454 0 989400 -407.74454 -407.74454 -1.1695736 -2.0304325 -0.62797812 -0.85031005 -407.74454 0 989500 -407.74454 -407.74454 -1.1261109 -1.0157867 -1.3964742 -0.96607181 -407.74454 0 989600 -407.74454 -407.74454 0.076560312 0.00016170083 0.23109415 -0.0015749116 -407.74454 0 989633 -407.74454 -407.74454 -0.01282703 -0.010256217 -0.0068085798 -0.021416293 -407.74454 0 Loop time of 0.213986 on 1 procs for 496 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 = -407.743187645 -407.744542378 -407.744542378 Force two-norm initial, final = 0.752717 2.52178e-05 Force max component initial, final = 0.524507 1.83775e-05 Final line search alpha, max atom move = 1 1.83775e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16464 | 0.16464 | 0.16464 | 0.0 | 76.94 Neigh | 0.013409 | 0.013409 | 0.013409 | 0.0 | 6.27 Comm | 0.0094025 | 0.0094025 | 0.0094025 | 0.0 | 4.39 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.18 Other | | 0.02607 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989633 -407.68983 -407.68983 38.638628 -500.73435 334.08636 282.56387 -407.68983 0 989700 -407.69034 -407.69034 -5.0229095 -6.8243597 -2.4802911 -5.7640778 -407.69034 0 989800 -407.69036 -407.69036 -7.0793911 -3.5064879 -2.4301499 -15.301535 -407.69036 0 989900 -407.69036 -407.69036 0.81773284 0.2127605 1.0232117 1.2172263 -407.69036 0 990000 -407.69036 -407.69036 -0.4555632 1.2129057 -2.0719663 -0.50762895 -407.69036 0 990100 -407.69036 -407.69036 -0.013170713 -0.042701635 0.0012453929 0.0019441021 -407.69036 0 990200 -407.69036 -407.69036 -0.018434761 -0.0023143704 -0.032247838 -0.020742075 -407.69036 0 990300 -407.69036 -407.69036 -0.0018595078 0.0011899135 -0.0061040025 -0.00066443454 -407.69036 0 990374 -407.69036 -407.69036 -0.0041728515 -0.0044991839 -0.0039406014 -0.0040787693 -407.69036 0 Loop time of 0.33127 on 1 procs for 741 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.689825827 -407.690358249 -407.690358249 Force two-norm initial, final = 0.575936 6.22078e-06 Force max component initial, final = 0.429765 3.86304e-06 Final line search alpha, max atom move = 1 3.86304e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25971 | 0.25971 | 0.25971 | 0.0 | 78.40 Neigh | 0.013012 | 0.013012 | 0.013012 | 0.0 | 3.93 Comm | 0.014199 | 0.014199 | 0.014199 | 0.0 | 4.29 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.18 Other | | 0.04364 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990374 -407.65231 -407.65231 -86.452734 -479.03571 84.852777 134.82473 -407.65231 0 990400 -407.65243 -407.65243 -0.80021982 5.434551 -7.3628796 -0.47233093 -407.65243 0 990500 -407.65243 -407.65243 -0.54402254 -1.3248916 -0.89458321 0.58740723 -407.65243 0 990600 -407.65243 -407.65243 -0.12428401 -0.10859344 -0.21779672 -0.046461864 -407.65243 0 990700 -407.65243 -407.65243 -0.012719848 -0.0053518703 -0.014350113 -0.01845756 -407.65243 0 990784 -407.65243 -407.65243 -7.698981e-06 2.9410343e-05 0.00032605616 -0.00037856344 -407.65243 0 Loop time of 0.175169 on 1 procs for 410 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.652310842 -407.652434148 -407.652434148 Force two-norm initial, final = 0.434211 5.40438e-07 Force max component initial, final = 0.411166 3.24878e-07 Final line search alpha, max atom move = 1 3.24878e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13962 | 0.13962 | 0.13962 | 0.0 | 79.71 Neigh | 0.0049415 | 0.0049415 | 0.0049415 | 0.0 | 2.82 Comm | 0.007468 | 0.007468 | 0.007468 | 0.0 | 4.26 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.18 Other | | 0.02274 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 990784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990784 -407.62956 -407.62956 -107.00712 -344.22968 -57.710325 80.918635 -407.62956 0 990800 -407.6296 -407.6296 -1.7846091 1.5499444 -16.207672 9.3038998 -407.6296 0 990900 -407.6296 -407.6296 -0.24965739 -0.067609055 -0.56698527 -0.11437786 -407.6296 0 991000 -407.6296 -407.6296 -0.21786887 -0.12372843 -0.27846152 -0.25141666 -407.6296 0 991100 -407.6296 -407.6296 -0.28640269 -0.34368584 -0.55741353 0.041891303 -407.6296 0 991200 -407.6296 -407.6296 -0.0083853188 0.0061848681 -0.01252072 -0.018820104 -407.6296 0 991300 -407.6296 -407.6296 -0.00051910537 -0.00069520847 -0.00092776437 6.5656716e-05 -407.6296 0 991400 -407.6296 -407.6296 3.1922455e-07 -8.7324871e-06 7.5483828e-06 2.1417779e-06 -407.6296 0 991500 -407.6296 -407.6296 -1.6497879e-09 -1.3458917e-09 7.1409037e-09 -1.0744376e-08 -407.6296 0 991600 -407.6296 -407.6296 4.4379719e-09 5.1647151e-09 4.065658e-09 4.0835426e-09 -407.6296 0 991617 -407.6296 -407.6296 2.8032735e-09 1.0109407e-08 -6.4355454e-09 4.7359586e-09 -407.6296 0 Loop time of 0.355579 on 1 procs for 833 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.629563767 -407.629604756 -407.629604756 Force two-norm initial, final = 0.307746 1.1296e-11 Force max component initial, final = 0.295444 8.67761e-12 Final line search alpha, max atom move = 1 8.67761e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28936 | 0.28936 | 0.28936 | 0.0 | 81.38 Neigh | 0.0020003 | 0.0020003 | 0.0020003 | 0.0 | 0.56 Comm | 0.015061 | 0.015061 | 0.015061 | 0.0 | 4.24 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.05 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.22 Other | | 0.04822 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 991617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991617 -407.62096 -407.62096 -36.236974 -141.60127 -60.426855 93.317206 -407.62096 0 991700 -407.62099 -407.62099 0.25869439 1.3716465 0.58310431 -1.1786676 -407.62099 0 991800 -407.62099 -407.62099 -0.046327652 -0.06855979 -0.16309079 0.092667622 -407.62099 0 991900 -407.62099 -407.62099 -0.049259557 -0.028713716 -0.090101062 -0.028963892 -407.62099 0 992000 -407.62099 -407.62099 0.00037118582 -0.028325653 -0.0094942428 0.038933454 -407.62099 0 992005 -407.62099 -407.62099 0.036364493 0.047965617 0.035171208 0.025956652 -407.62099 0 Loop time of 0.154882 on 1 procs for 388 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.620964885 -407.620990091 -407.620990091 Force two-norm initial, final = 0.155053 5.63712e-05 Force max component initial, final = 0.121524 4.11665e-05 Final line search alpha, max atom move = 1 4.11665e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12489 | 0.12489 | 0.12489 | 0.0 | 80.63 Neigh | 0.003056 | 0.003056 | 0.003056 | 0.0 | 1.97 Comm | 0.0065043 | 0.0065043 | 0.0065043 | 0.0 | 4.20 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.05 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.18 Other | | 0.02008 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 992005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992005 -407.62678 -407.62678 115.18599 125.38168 58.066492 162.10979 -407.62678 0 992100 -407.62683 -407.62683 -0.53637045 -1.0443554 -0.35151833 -0.21323763 -407.62683 0 992200 -407.62683 -407.62683 0.21249466 0.077689221 0.16836674 0.39142802 -407.62683 0 992270 -407.62683 -407.62683 -0.043242169 -0.051061295 -0.0459863 -0.032678913 -407.62683 0 Loop time of 0.110766 on 1 procs for 265 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 = -407.626778925 -407.626833333 -407.626833333 Force two-norm initial, final = 0.184064 7.5141e-05 Force max component initial, final = 0.139121 4.38209e-05 Final line search alpha, max atom move = 1 4.38209e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085866 | 0.085866 | 0.085866 | 0.0 | 77.52 Neigh | 0.0064366 | 0.0064366 | 0.0064366 | 0.0 | 5.81 Comm | 0.0048356 | 0.0048356 | 0.0048356 | 0.0 | 4.37 Output | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.03 Modify | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.18 Other | | 0.0134 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992270 -407.6469 -407.6469 192.52971 336.38298 77.424932 163.78122 -407.6469 0 992300 -407.64696 -407.64696 9.4526725 1.1383609 9.3150409 17.904616 -407.64696 0 992400 -407.64697 -407.64697 -1.3499357 0.051723703 0.60044179 -4.7019725 -407.64697 0 992500 -407.64697 -407.64697 0.20721735 0.051864983 0.65840327 -0.088616205 -407.64697 0 992600 -407.64697 -407.64697 -0.04907107 -0.24438582 0.10522852 -0.0080559067 -407.64697 0 992700 -407.64697 -407.64697 -0.0078211675 -0.015040227 0.093495625 -0.1019189 -407.64697 0 992713 -407.64697 -407.64697 0.0066098192 0.0083007495 0.0043215805 0.0072071276 -407.64697 0 Loop time of 0.183116 on 1 procs for 443 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.646896472 -407.64697055 -407.64697055 Force two-norm initial, final = 0.328595 1.39077e-05 Force max component initial, final = 0.288701 7.12379e-06 Final line search alpha, max atom move = 1 7.12379e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14646 | 0.14646 | 0.14646 | 0.0 | 79.98 Neigh | 0.0050159 | 0.0050159 | 0.0050159 | 0.0 | 2.74 Comm | 0.0076733 | 0.0076733 | 0.0076733 | 0.0 | 4.19 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.05 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.18 Other | | 0.02355 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992713 -407.68194 -407.68194 173.14329 474.36716 -39.390181 84.452876 -407.68194 0 992800 -407.68202 -407.68202 -0.29736547 -2.5051462 1.0241727 0.58887711 -407.68202 0 992900 -407.68202 -407.68202 -0.0012404412 -0.0026050199 0.073146824 -0.074263128 -407.68202 0 993000 -407.68202 -407.68202 0.052262263 0.057763938 0.058910227 0.040112625 -407.68202 0 993100 -407.68202 -407.68202 -0.0021829116 -0.0018298213 -0.0021106534 -0.00260826 -407.68202 0 993200 -407.68202 -407.68202 -4.1512241e-07 -2.0590481e-07 8.0545789e-08 -1.1200082e-06 -407.68202 0 993300 -407.68202 -407.68202 1.0461596e-09 -1.1247827e-10 1.493749e-10 3.1015822e-09 -407.68202 0 Loop time of 0.231946 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.681935335 -407.682016557 -407.682016557 Force two-norm initial, final = 0.415327 3.53625e-12 Force max component initial, final = 0.407177 2.6626e-12 Final line search alpha, max atom move = 1 2.6626e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18877 | 0.18877 | 0.18877 | 0.0 | 81.39 Neigh | 0.0024943 | 0.0024943 | 0.0024943 | 0.0 | 1.08 Comm | 0.0096622 | 0.0096622 | 0.0096622 | 0.0 | 4.17 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.05 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.20 Other | | 0.03045 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 993300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993300 -407.73244 -407.73244 21.238454 465.44456 -293.9312 -107.798 -407.73244 0 993400 -407.73278 -407.73278 -5.455057 -8.5995708 -3.2729742 -4.4926259 -407.73278 0 993500 -407.73278 -407.73278 0.40988299 0.12867961 1.8877103 -0.78674096 -407.73278 0 993600 -407.73278 -407.73278 0.038476045 0.010340983 0.071777519 0.033309632 -407.73278 0 993700 -407.73278 -407.73278 -0.007788586 -0.017808103 0.040300643 -0.045858298 -407.73278 0 993765 -407.73278 -407.73278 6.5660741e-06 0.00052068577 -0.0012309686 0.00072998108 -407.73278 0 Loop time of 0.187819 on 1 procs for 465 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.732437658 -407.732780542 -407.732780542 Force two-norm initial, final = 0.486265 1.56599e-06 Force max component initial, final = 0.399561 1.057e-06 Final line search alpha, max atom move = 1 1.057e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14962 | 0.14962 | 0.14962 | 0.0 | 79.66 Neigh | 0.005975 | 0.005975 | 0.005975 | 0.0 | 3.18 Comm | 0.0080051 | 0.0080051 | 0.0080051 | 0.0 | 4.26 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.18 Other | | 0.02382 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 993765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993765 -407.79335 -407.79335 -234.43987 275.69468 -608.11533 -370.89895 -407.79335 0 993800 -407.79436 -407.79436 -18.806548 -11.888547 -18.946661 -25.584436 -407.79436 0 993900 -407.79439 -407.79439 -0.64212314 -0.98145964 -1.2134488 0.26853906 -407.79439 0 994000 -407.79439 -407.79439 -0.75985408 0.19520092 -1.649187 -0.82557619 -407.79439 0 994100 -407.79439 -407.79439 -0.095551695 -0.14209087 -0.14167035 -0.0028938577 -407.79439 0 994200 -407.79439 -407.79439 0.0010651175 0.019646546 0.0044945855 -0.020945779 -407.79439 0 994300 -407.79439 -407.79439 0.0008471221 0.011620244 0.0072712653 -0.016350143 -407.79439 0 994400 -407.79439 -407.79439 0.00036634291 0.0012000651 9.4960887e-05 -0.00019599728 -407.79439 0 994410 -407.79439 -407.79439 0.00014880446 0.00030414598 0.00025240828 -0.00011014087 -407.79439 0 Loop time of 0.266368 on 1 procs for 645 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.793353444 -407.794387539 -407.794387539 Force two-norm initial, final = 0.668491 4.6855e-07 Force max component initial, final = 0.522035 2.60976e-07 Final line search alpha, max atom move = 1 2.60976e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21092 | 0.21092 | 0.21092 | 0.0 | 79.18 Neigh | 0.0095396 | 0.0095396 | 0.0095396 | 0.0 | 3.58 Comm | 0.011353 | 0.011353 | 0.011353 | 0.0 | 4.26 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.05 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.18 Other | | 0.03396 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 994410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994410 -407.85357 -407.85357 -464.84538 30.739946 -843.84218 -581.43392 -407.85357 0 994500 -407.85543 -407.85543 -6.8776965 -4.0471747 -3.9365849 -12.64933 -407.85543 0 994600 -407.85544 -407.85544 -0.79940315 -0.18770003 -1.3061675 -0.90434191 -407.85544 0 994700 -407.85544 -407.85544 -0.11711573 -0.44197742 0.43021468 -0.33958446 -407.85544 0 994800 -407.85544 -407.85544 -0.021363138 -0.0039197589 -0.12252633 0.062356673 -407.85544 0 994900 -407.85544 -407.85544 -0.036278494 0.019239714 -0.075577448 -0.052497749 -407.85544 0 995000 -407.85544 -407.85544 -0.00030514226 -0.001136405 -0.0032326054 0.0034535837 -407.85544 0 995100 -407.85544 -407.85544 -3.0479711e-05 -6.4870539e-05 0.00025395203 -0.00028052062 -407.85544 0 995200 -407.85544 -407.85544 -2.8097317e-07 -1.5466117e-07 -3.742829e-07 -3.1397544e-07 -407.85544 0 995300 -407.85544 -407.85544 8.2364806e-08 1.2675719e-07 9.098996e-08 2.9347271e-08 -407.85544 0 995400 -407.85544 -407.85544 -9.6053321e-09 -9.9112295e-09 -4.2102351e-09 -1.4694532e-08 -407.85544 0 995403 -407.85544 -407.85544 -1.1313124e-09 -3.5186946e-10 6.4183134e-10 -3.6838991e-09 -407.85544 0 Loop time of 0.406947 on 1 procs for 993 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.853568026 -407.855435808 -407.855435808 Force two-norm initial, final = 0.898102 4.95266e-12 Force max component initial, final = 0.724276 3.16124e-12 Final line search alpha, max atom move = 1 3.16124e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32248 | 0.32248 | 0.32248 | 0.0 | 79.24 Neigh | 0.014714 | 0.014714 | 0.014714 | 0.0 | 3.62 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 4.27 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.07 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.18 Other | | 0.05136 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995403 -407.90294 -407.90294 -541.23352 -74.004619 -910.49476 -639.20118 -407.90294 0 995500 -407.90501 -407.90501 -3.0465697 -1.944782 -2.6346111 -4.5603159 -407.90501 0 995600 -407.90502 -407.90502 -0.33340862 -0.75576147 -0.22449462 -0.019969751 -407.90502 0 995700 -407.90502 -407.90502 0.012213266 0.42078367 0.21196456 -0.59610843 -407.90502 0 995797 -407.90502 -407.90502 0.000423911 0.0022001799 -0.0011487107 0.00022026371 -407.90502 0 Loop time of 0.182585 on 1 procs for 394 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.902943729 -407.905018959 -407.905018959 Force two-norm initial, final = 0.975347 7.61947e-06 Force max component initial, final = 0.781254 1.88688e-06 Final line search alpha, max atom move = 1 1.88688e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13263 | 0.13263 | 0.13263 | 0.0 | 72.64 Neigh | 0.019817 | 0.019817 | 0.019817 | 0.0 | 10.85 Comm | 0.0082943 | 0.0082943 | 0.0082943 | 0.0 | 4.54 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.17 Other | | 0.02149 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 80 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995797 -407.93521 -407.93521 -446.67549 52.16015 -853.76104 -538.42558 -407.93521 0 995800 -407.93546 -407.93546 53.380532 -38.77715 125.15 73.768742 -407.93546 0 995900 -407.93671 -407.93671 10.82732 15.03652 11.213392 6.2320485 -407.93671 0 996000 -407.93671 -407.93671 1.3682299 0.61509319 1.6299882 1.8596083 -407.93671 0 996046 -407.93671 -407.93671 -0.12961013 -0.17509399 -0.10455882 -0.10917757 -407.93671 0 Loop time of 0.125582 on 1 procs for 249 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.935206503 -407.936712463 -407.936712463 Force two-norm initial, final = 0.881217 0.000233454 Force max component initial, final = 0.732328 0.00015011 Final line search alpha, max atom move = 1 0.00015011 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090062 | 0.090062 | 0.090062 | 0.0 | 71.72 Neigh | 0.01598 | 0.01598 | 0.01598 | 0.0 | 12.72 Comm | 0.005547 | 0.005547 | 0.005547 | 0.0 | 4.42 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.04 Modify | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.17 Other | | 0.01373 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996046 -407.94528 -407.94528 -234.34379 381.88763 -759.64765 -325.27134 -407.94528 0 996100 -407.94604 -407.94604 9.0672719 13.090304 10.47434 3.6371715 -407.94604 0 996200 -407.94606 -407.94606 -11.230409 -21.499143 -5.8414486 -6.3506353 -407.94606 0 996300 -407.94606 -407.94606 -1.6274858 -2.0713598 0.42313933 -3.2342369 -407.94606 0 996400 -407.94606 -407.94606 -0.24297681 -0.23241234 -0.2548959 -0.24162218 -407.94606 0 996500 -407.94606 -407.94606 0.0038670841 0.0060458443 -0.012187026 0.017742434 -407.94606 0 996600 -407.94606 -407.94606 0.00011489451 -1.6641555e-05 0.00052193727 -0.00016061219 -407.94606 0 996700 -407.94606 -407.94606 2.8641072e-07 3.2564218e-06 -6.5850828e-06 4.1878931e-06 -407.94606 0 996800 -407.94606 -407.94606 2.2897816e-08 2.4335529e-08 1.7783606e-08 2.6574313e-08 -407.94606 0 996882 -407.94606 -407.94606 2.8027004e-09 -8.2159497e-09 1.8003216e-09 1.4823729e-08 -407.94606 0 Loop time of 0.364542 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.945278166 -407.946056623 -407.946056623 Force two-norm initial, final = 0.786992 1.55934e-11 Force max component initial, final = 0.651421 1.27106e-11 Final line search alpha, max atom move = 1 1.27106e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2914 | 0.2914 | 0.2914 | 0.0 | 79.94 Neigh | 0.013104 | 0.013104 | 0.013104 | 0.0 | 3.59 Comm | 0.015061 | 0.015061 | 0.015061 | 0.0 | 4.13 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.05 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.17 Other | | 0.04416 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996882 -407.92876 -407.92876 95.580165 885.93518 -630.54824 31.353555 -407.92876 0 996900 -407.92941 -407.92941 -3.5593931 2.3346908 -3.3124387 -9.7004315 -407.92941 0 997000 -407.92943 -407.92943 4.4732717 4.7189188 1.2773633 7.4235329 -407.92943 0 997100 -407.92943 -407.92943 4.1101366 1.844433 4.0161027 6.4698741 -407.92943 0 997200 -407.92943 -407.92943 0.088001706 -0.38440644 0.71924384 -0.070832279 -407.92943 0 997300 -407.92943 -407.92943 -0.11718561 -0.18678496 -0.03138908 -0.13338278 -407.92943 0 997383 -407.92943 -407.92943 -0.004956723 0.011007841 -0.027065334 0.0011873243 -407.92943 0 Loop time of 0.227967 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.928757969 -407.929431142 -407.929431142 Force two-norm initial, final = 0.935625 3.74698e-05 Force max component initial, final = 0.759602 2.322e-05 Final line search alpha, max atom move = 1 2.322e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1811 | 0.1811 | 0.1811 | 0.0 | 79.44 Neigh | 0.0090702 | 0.0090702 | 0.0090702 | 0.0 | 3.98 Comm | 0.0093868 | 0.0093868 | 0.0093868 | 0.0 | 4.12 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.05 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.17 Other | | 0.02791 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997383 -407.88295 -407.88295 436.02101 1346.4913 -493.36794 454.93971 -407.88295 0 997400 -407.88491 -407.88491 12.481876 15.459272 15.783198 6.2031592 -407.88491 0 997500 -407.88501 -407.88501 -1.3191956 -1.0388426 -2.8518004 -0.066943766 -407.88501 0 997600 -407.88502 -407.88502 0.53108559 -1.3638847 2.5652955 0.391846 -407.88502 0 997700 -407.88502 -407.88502 -0.71110715 0.04843267 -0.74080923 -1.4409449 -407.88502 0 997771 -407.88502 -407.88502 0.00041865967 0.0027995288 0.0022514378 -0.0037949876 -407.88502 0 Loop time of 0.178554 on 1 procs for 388 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.882951096 -407.885016847 -407.885016847 Force two-norm initial, final = 1.3007 4.72057e-06 Force max component initial, final = 1.15454 3.25474e-06 Final line search alpha, max atom move = 1 3.25474e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13577 | 0.13577 | 0.13577 | 0.0 | 76.04 Neigh | 0.014694 | 0.014694 | 0.014694 | 0.0 | 8.23 Comm | 0.0075083 | 0.0075083 | 0.0075083 | 0.0 | 4.21 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.04 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.17 Other | | 0.0202 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997771 -407.81323 -407.81323 564.17893 1377.4158 -396.9479 712.06892 -407.81323 0 997800 -407.81655 -407.81655 11.702727 17.17906 6.9304305 10.998691 -407.81655 0 997900 -407.81664 -407.81664 1.0706745 1.5144964 1.6355434 0.061983666 -407.81664 0 998000 -407.81665 -407.81665 0.66031721 1.0502508 0.36457513 0.5661257 -407.81665 0 998100 -407.81665 -407.81665 0.11397915 0.27577791 0.06025107 0.0059084602 -407.81665 0 998200 -407.81665 -407.81665 0.097295454 -0.042286599 0.36648939 -0.032316431 -407.81665 0 998300 -407.81665 -407.81665 0.00068097553 0.00071557402 0.0012678301 5.9522438e-05 -407.81665 0 998400 -407.81665 -407.81665 -4.958994e-06 -2.3436636e-05 2.7860363e-05 -1.930071e-05 -407.81665 0 998413 -407.81665 -407.81665 1.6877718e-05 -6.9728129e-05 6.2995278e-05 5.7366006e-05 -407.81665 0 Loop time of 0.284375 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.813230382 -407.816646499 -407.816646499 Force two-norm initial, final = 1.39128 1.04531e-07 Force max component initial, final = 1.18136 5.97753e-08 Final line search alpha, max atom move = 1 5.97753e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22376 | 0.22376 | 0.22376 | 0.0 | 78.68 Neigh | 0.014749 | 0.014749 | 0.014749 | 0.0 | 5.19 Comm | 0.011735 | 0.011735 | 0.011735 | 0.0 | 4.13 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.18 Other | | 0.03351 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998413 -407.73266 -407.73266 410.84126 879.24481 -337.81856 691.09755 -407.73266 0 998500 -407.73568 -407.73568 6.2095259 -1.3079491 -53.018117 72.954644 -407.73568 0 998600 -407.73571 -407.73571 0.23525285 0.0096356741 -0.056793477 0.75291636 -407.73571 0 998700 -407.73571 -407.73571 -0.2552956 0.77964842 -1.2822382 -0.26329697 -407.73571 0 998800 -407.73571 -407.73571 0.30490559 0.37730476 -0.049948683 0.58736069 -407.73571 0 998900 -407.73571 -407.73571 0.013995695 0.016420311 -0.011309453 0.036876228 -407.73571 0 999000 -407.73571 -407.73571 0.003791025 0.0083425967 0.00016826698 0.0028622114 -407.73571 0 999100 -407.73571 -407.73571 5.3919906e-05 9.985362e-05 -2.3848106e-05 8.5754205e-05 -407.73571 0 999200 -407.73571 -407.73571 -1.2742153e-08 -3.8148372e-08 1.8305856e-08 -1.8383943e-08 -407.73571 0 999300 -407.73571 -407.73571 6.9380552e-10 -3.2705304e-09 -2.5567949e-08 3.0919896e-08 -407.73571 0 999377 -407.73571 -407.73571 -1.4406703e-09 -2.7850347e-09 2.1881584e-10 -1.7557922e-09 -407.73571 0 Loop time of 0.453801 on 1 procs for 964 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.732662245 -407.735710727 -407.735710727 Force two-norm initial, final = 1.02656 3.18035e-12 Force max component initial, final = 0.754375 2.3889e-12 Final line search alpha, max atom move = 1 2.3889e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35338 | 0.35338 | 0.35338 | 0.0 | 77.87 Neigh | 0.024983 | 0.024983 | 0.024983 | 0.0 | 5.51 Comm | 0.018989 | 0.018989 | 0.018989 | 0.0 | 4.18 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.04 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.17 Other | | 0.05547 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 97 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999377 -407.64351 -407.64351 26.514165 -104.64031 -273.63878 457.82159 -407.64351 0 999400 -407.64495 -407.64495 -11.568954 -8.9742715 20.167312 -45.899902 -407.64495 0 999500 -407.64503 -407.64503 -8.8830986 -16.27383 -2.0768513 -8.2986146 -407.64503 0 999600 -407.64504 -407.64504 -0.096087177 -0.028134107 -0.198206 -0.061921427 -407.64504 0 999700 -407.64504 -407.64504 0.19332369 0.13537202 -0.13238354 0.5769826 -407.64504 0 999800 -407.64504 -407.64504 4.1213028e-05 -2.3916497e-05 -8.1507865e-05 0.00022906345 -407.64504 0 999900 -407.64504 -407.64504 4.6407118e-06 3.7636535e-06 5.5900078e-06 4.5684741e-06 -407.64504 0 1000000 -407.64504 -407.64504 2.6880303e-08 1.6677568e-08 6.9781395e-08 -5.8180538e-09 -407.64504 0 1000100 -407.64504 -407.64504 -1.7526496e-08 -1.9793126e-08 -3.0478862e-08 -2.3075015e-09 -407.64504 0 1000200 -407.64504 -407.64504 5.188415e-09 -7.0744412e-09 6.921506e-09 1.571818e-08 -407.64504 0 1000229 -407.64504 -407.64504 4.5203489e-09 -1.7616815e-09 7.8051603e-09 7.517568e-09 -407.64504 0 Loop time of 0.383256 on 1 procs for 852 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.643506547 -407.64503802 -407.64503802 Force two-norm initial, final = 0.494468 9.50219e-12 Force max component initial, final = 0.392916 6.69959e-12 Final line search alpha, max atom move = 1 6.69959e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30956 | 0.30956 | 0.30956 | 0.0 | 80.77 Neigh | 0.010468 | 0.010468 | 0.010468 | 0.0 | 2.73 Comm | 0.015355 | 0.015355 | 0.015355 | 0.0 | 4.01 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.04 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.17 Other | | 0.04706 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000229 -407.53455 -407.53455 -424.02125 -1190.5716 -260.3876 178.89543 -407.53455 0 1000300 -407.53523 -407.53523 -7.323169 -12.33997 -1.9207305 -7.7088063 -407.53523 0 1000400 -407.53524 -407.53524 -2.9336846 -2.8064345 -4.5143853 -1.4802342 -407.53524 0 1000500 -407.53524 -407.53524 0.50934456 0.70278993 0.1038587 0.72138505 -407.53524 0 1000600 -407.53524 -407.53524 0.084543748 0.11876769 0.087577248 0.047286302 -407.53524 0 1000700 -407.53524 -407.53524 -0.033173622 0.03721542 -0.029703407 -0.10703288 -407.53524 0 1000800 -407.53524 -407.53524 -0.0053625515 -0.027598645 0.0082488338 0.0032621566 -407.53524 0 1000900 -407.53524 -407.53524 -0.00038001007 0.00020072718 -0.0012877455 -5.3011927e-05 -407.53524 0 1000985 -407.53524 -407.53524 1.9272976e-05 0.00012330542 -7.664552e-05 1.1159033e-05 -407.53524 0 Loop time of 0.332007 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.534554106 -407.535236988 -407.535236988 Force two-norm initial, final = 1.06038 1.25897e-07 Force max component initial, final = 1.0218 1.05865e-07 Final line search alpha, max atom move = 1 1.05865e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26609 | 0.26609 | 0.26609 | 0.0 | 80.15 Neigh | 0.010455 | 0.010455 | 0.010455 | 0.0 | 3.15 Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 4.11 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.18 Other | | 0.04108 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000985 -407.40783 -407.40783 -665.85245 -1765.1249 -303.92171 71.489301 -407.40783 0 1001000 -407.40861 -407.40861 -29.561581 -32.614076 -19.330225 -36.740441 -407.40861 0 1001100 -407.40861 -407.40861 -0.083293767 0.14573505 0.31481282 -0.71042917 -407.40861 0 1001200 -407.40861 -407.40861 -0.072495821 0.11715139 0.1453633 -0.48000215 -407.40861 0 1001300 -407.40861 -407.40861 -0.09838566 -0.078928906 -0.041619108 -0.17460897 -407.40861 0 1001400 -407.40861 -407.40861 0.00043559841 -0.00072727601 0.0004785046 0.0015555666 -407.40861 0 1001500 -407.40861 -407.40861 -0.00011210361 -0.00029655242 2.5336978e-05 -6.509539e-05 -407.40861 0 1001600 -407.40861 -407.40861 -2.0677974e-05 -2.6388927e-05 -1.5433801e-05 -2.0211194e-05 -407.40861 0 1001700 -407.40861 -407.40861 4.2577522e-09 -4.7398308e-09 -1.1380151e-08 2.8893238e-08 -407.40861 0 1001761 -407.40861 -407.40861 5.8371699e-09 1.99085e-09 4.4749947e-09 1.1045665e-08 -407.40861 0 Loop time of 0.334003 on 1 procs for 776 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.407830162 -407.408613426 -407.408613426 Force two-norm initial, final = 1.53856 1.55193e-11 Force max component initial, final = 1.51446 9.47014e-12 Final line search alpha, max atom move = 1 9.47014e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27259 | 0.27259 | 0.27259 | 0.0 | 81.61 Neigh | 0.0039132 | 0.0039132 | 0.0039132 | 0.0 | 1.17 Comm | 0.013582 | 0.013582 | 0.013582 | 0.0 | 4.07 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.04 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.18 Other | | 0.04319 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 1001761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001761 -407.43443 -407.43443 57.937916 60.597213 235.36562 -122.14909 -407.43443 0 1001800 -407.43449 -407.43449 -3.5978282 -1.7298254 -6.1145746 -2.9490845 -407.43449 0 1001900 -407.4345 -407.4345 -0.58363668 -0.62990822 0.63851247 -1.7595143 -407.4345 0 1002000 -407.4345 -407.4345 -0.11270699 -0.11167856 -0.18494099 -0.041501409 -407.4345 0 1002018 -407.4345 -407.4345 -0.078168806 -0.062593247 -0.11568353 -0.056229637 -407.4345 0 Loop time of 0.113293 on 1 procs for 257 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.434430706 -407.434497784 -407.434497784 Force two-norm initial, final = 0.234912 0.000137326 Force max component initial, final = 0.20185 9.92021e-05 Final line search alpha, max atom move = 1 9.92021e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089906 | 0.089906 | 0.089906 | 0.0 | 79.36 Neigh | 0.0044332 | 0.0044332 | 0.0044332 | 0.0 | 3.91 Comm | 0.0047934 | 0.0047934 | 0.0047934 | 0.0 | 4.23 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.05 Modify | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.17 Other | | 0.01391 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 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 : 1002018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002018 -407.31005 -407.31005 -548.86207 -1535.8326 -320.73552 209.98187 -407.31005 0 1002100 -407.31094 -407.31094 -3.0388336 -7.5986145 7.9171075 -9.4349938 -407.31094 0 1002200 -407.31095 -407.31095 -0.022277099 -0.18463943 -0.13476022 0.25256835 -407.31095 0 1002300 -407.31095 -407.31095 0.0055208887 -0.13901749 0.1035042 0.052075952 -407.31095 0 1002400 -407.31095 -407.31095 0.046636502 -0.033470711 0.24854493 -0.075164713 -407.31095 0 1002481 -407.31095 -407.31095 -0.00056723441 -0.00092439724 0.0021726637 -0.0029499696 -407.31095 0 Loop time of 0.204529 on 1 procs for 463 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.310046909 -407.310948441 -407.310948441 Force two-norm initial, final = 1.36003 5.35478e-06 Force max component initial, final = 1.31718 2.52833e-06 Final line search alpha, max atom move = 1 2.52833e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16001 | 0.16001 | 0.16001 | 0.0 | 78.23 Neigh | 0.011358 | 0.011358 | 0.011358 | 0.0 | 5.55 Comm | 0.0086534 | 0.0086534 | 0.0086534 | 0.0 | 4.23 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.19 Other | | 0.02405 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002481 -407.19486 -407.19486 -319.97493 -1144.5453 -248.97761 433.59809 -407.19486 0 1002500 -407.19606 -407.19606 -13.398119 -1.7219738 -0.33742089 -38.134961 -407.19606 0 1002600 -407.19618 -407.19618 -4.3108717 -7.8697885 0.17648096 -5.2393074 -407.19618 0 1002700 -407.19618 -407.19618 -0.1243963 -0.024712392 -0.12541211 -0.2230644 -407.19618 0 1002800 -407.19618 -407.19618 -0.090453027 0.12690102 -0.22505575 -0.17320435 -407.19618 0 1002900 -407.19618 -407.19618 0.089526825 0.091910937 0.054653761 0.12201578 -407.19618 0 1003000 -407.19618 -407.19618 0.02471113 0.13301518 -0.03618657 -0.022695221 -407.19618 0 1003100 -407.19618 -407.19618 0.038672836 0.037031213 0.035325746 0.04366155 -407.19618 0 1003164 -407.19618 -407.19618 0.0050968827 -0.014385472 0.020190936 0.0094851849 -407.19618 0 Loop time of 0.31614 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.194863269 -407.196184429 -407.196184429 Force two-norm initial, final = 1.07877 2.43275e-05 Force max component initial, final = 0.981251 1.73053e-05 Final line search alpha, max atom move = 1 1.73053e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24773 | 0.24773 | 0.24773 | 0.0 | 78.36 Neigh | 0.016539 | 0.016539 | 0.016539 | 0.0 | 5.23 Comm | 0.012988 | 0.012988 | 0.012988 | 0.0 | 4.11 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.04 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.18 Other | | 0.03818 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003164 -407.09333 -407.09333 -120.79152 -773.17338 -175.92783 586.72664 -407.09333 0 1003200 -407.09497 -407.09497 3.4173162 4.8194295 3.1097801 2.3227389 -407.09497 0 1003300 -407.09506 -407.09506 -3.202807 -5.2068449 -3.2442793 -1.1572967 -407.09506 0 1003400 -407.09506 -407.09506 -0.00079746391 0.00071470924 -0.021281768 0.018174667 -407.09506 0 1003428 -407.09506 -407.09506 0.017698386 -0.00034151325 0.01615863 0.037278041 -407.09506 0 Loop time of 0.137245 on 1 procs for 264 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.093334267 -407.095060033 -407.095060033 Force two-norm initial, final = 0.861129 5.12175e-05 Force max component initial, final = 0.662752 3.19433e-05 Final line search alpha, max atom move = 1 3.19433e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10042 | 0.10042 | 0.10042 | 0.0 | 73.17 Neigh | 0.015407 | 0.015407 | 0.015407 | 0.0 | 11.23 Comm | 0.0059867 | 0.0059867 | 0.0059867 | 0.0 | 4.36 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.04 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.16 Other | | 0.01516 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003428 -407.00746 -407.00746 -10.851852 -548.51852 -125.12916 641.09212 -407.00746 0 1003500 -407.00928 -407.00928 47.715729 26.980661 66.203888 49.962638 -407.00928 0 1003600 -407.00931 -407.00931 7.2978185 -8.7284634 2.1104592 28.51146 -407.00931 0 1003700 -407.00931 -407.00931 0.67272776 1.3664566 0.49728784 0.15443882 -407.00931 0 1003800 -407.00931 -407.00931 -0.056180438 0.027228148 -0.073961521 -0.12180794 -407.00931 0 1003900 -407.00931 -407.00931 -0.0010667291 -0.0019008397 0.00036200942 -0.0016613571 -407.00931 0 1004000 -407.00931 -407.00931 -4.403677e-05 -1.5454298e-05 -0.00012577084 9.1148294e-06 -407.00931 0 1004085 -407.00931 -407.00931 6.3235612e-05 2.8224954e-05 9.6159919e-05 6.5321964e-05 -407.00931 0 Loop time of 0.297562 on 1 procs for 657 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.00746176 -407.009309208 -407.009309208 Force two-norm initial, final = 0.750962 1.02743e-07 Force max component initial, final = 0.549526 8.24269e-08 Final line search alpha, max atom move = 1 8.24269e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22811 | 0.22811 | 0.22811 | 0.0 | 76.66 Neigh | 0.022483 | 0.022483 | 0.022483 | 0.0 | 7.56 Comm | 0.012523 | 0.012523 | 0.012523 | 0.0 | 4.21 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.17 Other | | 0.03385 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 91 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004085 -406.93866 -406.93866 55.448527 -368.40886 -81.701323 616.45577 -406.93866 0 1004100 -406.94011 -406.94011 26.50053 27.392562 36.365896 15.743133 -406.94011 0 1004200 -406.94031 -406.94031 22.665556 12.43007 38.367655 17.198943 -406.94031 0 1004300 -406.94033 -406.94033 -0.78513014 -1.0998329 -0.8462933 -0.40926424 -406.94033 0 1004400 -406.94033 -406.94033 -0.16931454 -0.1609916 -0.22318202 -0.12377 -406.94033 0 1004500 -406.94033 -406.94033 -0.00012944783 -0.0028477846 -0.0012565554 0.0037159965 -406.94033 0 1004600 -406.94033 -406.94033 -1.9706872e-08 -2.8316561e-07 7.0931429e-08 1.5311356e-07 -406.94033 0 1004611 -406.94033 -406.94033 7.8264712e-07 -1.3941072e-05 6.5881892e-06 9.7008243e-06 -406.94033 0 Loop time of 0.258674 on 1 procs for 526 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.938662403 -406.940333549 -406.940333549 Force two-norm initial, final = 0.64097 1.56518e-08 Force max component initial, final = 0.528445 1.19544e-08 Final line search alpha, max atom move = 1 1.19544e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19695 | 0.19695 | 0.19695 | 0.0 | 76.14 Neigh | 0.020758 | 0.020758 | 0.020758 | 0.0 | 8.02 Comm | 0.010839 | 0.010839 | 0.010839 | 0.0 | 4.19 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.17 Other | | 0.02959 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004611 -406.88848 -406.88848 84.786861 -226.10587 -48.10401 528.57046 -406.88848 0 1004700 -406.8897 -406.8897 5.8705649 9.4859845 1.808601 6.3171093 -406.8897 0 1004800 -406.88971 -406.88971 -0.15663559 -1.1717499 0.20771936 0.49412374 -406.88971 0 1004900 -406.88971 -406.88971 -0.0018268487 -0.51552152 -0.14649804 0.65653901 -406.88971 0 1005000 -406.88971 -406.88971 -0.031518076 -0.11819884 0.017941568 0.0057030411 -406.88971 0 1005100 -406.88971 -406.88971 0.0027800836 0.0034993643 0.0033085541 0.0015323325 -406.88971 0 1005141 -406.88971 -406.88971 -0.0003238821 -0.00019083775 -0.00039138421 -0.00038942434 -406.88971 0 Loop time of 0.248714 on 1 procs for 530 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.888483741 -406.889710726 -406.889710726 Force two-norm initial, final = 0.514305 5.60788e-07 Force max component initial, final = 0.453158 3.35579e-07 Final line search alpha, max atom move = 1 3.35579e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19279 | 0.19279 | 0.19279 | 0.0 | 77.51 Neigh | 0.016659 | 0.016659 | 0.016659 | 0.0 | 6.70 Comm | 0.010381 | 0.010381 | 0.010381 | 0.0 | 4.17 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.17 Other | | 0.02838 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005141 -406.85668 -406.85668 81.452759 -117.8981 -23.374501 385.63087 -406.85668 0 1005200 -406.85733 -406.85733 -0.052371284 -23.021745 5.2765699 17.588061 -406.85733 0 1005300 -406.85735 -406.85735 -0.13215086 1.4711257 -1.3558774 -0.5117009 -406.85735 0 1005400 -406.85735 -406.85735 0.9995313 -0.66218814 3.3858389 0.2749431 -406.85735 0 1005500 -406.85735 -406.85735 -0.63872271 -0.73273253 -0.60303229 -0.58040331 -406.85735 0 1005600 -406.85735 -406.85735 0.55129909 0.71842364 0.55932483 0.37614881 -406.85735 0 1005700 -406.85735 -406.85735 0.42240684 0.72521538 0.23387757 0.30812756 -406.85735 0 1005800 -406.85735 -406.85735 0.1320332 0.1677117 0.11343149 0.11495642 -406.85735 0 1005900 -406.85735 -406.85735 0.22080378 0.034390488 0.32112722 0.30689364 -406.85735 0 1005925 -406.85735 -406.85735 0.039839804 0.051122408 0.03701366 0.031383343 -406.85735 0 Loop time of 0.353721 on 1 procs for 784 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.856677103 -406.857346452 -406.857346452 Force two-norm initial, final = 0.361829 6.5841e-05 Force max component initial, final = 0.330653 4.38412e-05 Final line search alpha, max atom move = 1 4.38412e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28226 | 0.28226 | 0.28226 | 0.0 | 79.80 Neigh | 0.014806 | 0.014806 | 0.014806 | 0.0 | 4.19 Comm | 0.014342 | 0.014342 | 0.014342 | 0.0 | 4.05 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.17 Other | | 0.04156 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005925 -406.84131 -406.84131 51.944625 -45.081563 -6.4363462 207.35178 -406.84131 0 1006000 -406.84153 -406.84153 -0.72587722 -1.9931466 2.4088093 -2.5932943 -406.84153 0 1006100 -406.84153 -406.84153 0.44727723 1.7241487 -0.5580869 0.17576991 -406.84153 0 1006200 -406.84153 -406.84153 0.17655178 0.4518187 0.050002013 0.027834618 -406.84153 0 1006300 -406.84153 -406.84153 0.30877058 -0.31708824 0.5899659 0.65343409 -406.84153 0 1006400 -406.84153 -406.84153 -0.033957776 0.022277004 0.25289055 -0.37704088 -406.84153 0 1006500 -406.84153 -406.84153 0.11712524 0.037190807 0.25579156 0.058393343 -406.84153 0 1006600 -406.84153 -406.84153 -0.033358169 -0.010930699 -0.00071638487 -0.088427422 -406.84153 0 1006700 -406.84153 -406.84153 0.00012302323 -0.0004535314 -0.00044212259 0.0012647237 -406.84153 0 1006701 -406.84153 -406.84153 -0.0079752551 -0.015534705 0.0031982082 -0.011589269 -406.84153 0 Loop time of 0.350785 on 1 procs for 776 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.841310106 -406.841532838 -406.841532838 Force two-norm initial, final = 0.191864 1.70197e-05 Force max component initial, final = 0.177808 1.33224e-05 Final line search alpha, max atom move = 1 1.33224e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28094 | 0.28094 | 0.28094 | 0.0 | 80.09 Neigh | 0.011994 | 0.011994 | 0.011994 | 0.0 | 3.42 Comm | 0.01445 | 0.01445 | 0.01445 | 0.0 | 4.12 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.05 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.17 Other | | 0.04264 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006701 -406.84082 -406.84082 2.6749402 -1.4882696 -0.0036831095 9.5167733 -406.84082 0 1006800 -406.84088 -406.84088 -3.5850653 -4.9928982 -10.021483 4.2591851 -406.84088 0 1006900 -406.84088 -406.84088 0.053978177 -0.16279751 0.35326671 -0.028534671 -406.84088 0 1007000 -406.84088 -406.84088 -0.00065429192 -0.0028995603 -0.0095089443 0.010445629 -406.84088 0 1007100 -406.84088 -406.84088 0.0010742728 0.0031482198 7.2608134e-05 1.9903465e-06 -406.84088 0 1007200 -406.84088 -406.84088 3.5311999e-06 8.6633955e-07 -1.9806488e-06 1.1707909e-05 -406.84088 0 1007300 -406.84088 -406.84088 -2.4919955e-08 4.7027451e-08 -1.5626761e-07 3.4480294e-08 -406.84088 0 1007400 -406.84088 -406.84088 -2.3519287e-10 -4.185474e-10 -1.6538642e-11 -2.7049257e-10 -406.84088 0 1007500 -406.84088 -406.84088 1.7492561e-09 3.658859e-09 2.2968646e-09 -7.0795543e-10 -406.84088 0 1007512 -406.84088 -406.84088 4.0388338e-09 6.3820711e-09 4.7839398e-09 9.5049049e-10 -406.84088 0 Loop time of 0.358529 on 1 procs for 811 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.84082314 -406.840883208 -406.840883208 Force two-norm initial, final = 0.0324195 7.06234e-12 Force max component initial, final = 0.0119368 5.4731e-12 Final line search alpha, max atom move = 1 5.4731e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29436 | 0.29436 | 0.29436 | 0.0 | 82.10 Neigh | 0.0061619 | 0.0061619 | 0.0061619 | 0.0 | 1.72 Comm | 0.014049 | 0.014049 | 0.014049 | 0.0 | 3.92 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.04 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.18 Other | | 0.04317 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1007512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007512 -406.85514 -406.85514 -45.596282 41.63402 6.8817869 -185.30465 -406.85514 0 1007600 -406.85532 -406.85532 -0.70897969 2.1352199 -1.2447356 -3.0174234 -406.85532 0 1007700 -406.85533 -406.85533 -0.49960672 4.2986172 -4.7119331 -1.0855042 -406.85533 0 1007800 -406.85533 -406.85533 -0.0005497712 -0.0015653251 0.0033755599 -0.0034595484 -406.85533 0 1007900 -406.85533 -406.85533 6.2630479e-06 -2.8598793e-05 3.9785249e-05 7.6026879e-06 -406.85533 0 1007942 -406.85533 -406.85533 2.4655367e-06 1.572317e-06 2.8085767e-06 3.0157165e-06 -406.85533 0 Loop time of 0.189654 on 1 procs for 430 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.855137644 -406.855328292 -406.855328292 Force two-norm initial, final = 0.17198 3.79744e-09 Force max component initial, final = 0.158912 2.58624e-09 Final line search alpha, max atom move = 1 2.58624e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15239 | 0.15239 | 0.15239 | 0.0 | 80.35 Neigh | 0.0071604 | 0.0071604 | 0.0071604 | 0.0 | 3.78 Comm | 0.0075715 | 0.0075715 | 0.0075715 | 0.0 | 3.99 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.03 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.16 Other | | 0.02216 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1007942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007942 -406.88557 -406.88557 -72.402225 112.99993 24.924897 -355.1315 -406.88557 0 1008000 -406.88615 -406.88615 6.9119933 12.401129 -1.159449 9.4943001 -406.88615 0 1008100 -406.88617 -406.88617 -0.51350724 -1.2009438 0.33105011 -0.67062801 -406.88617 0 1008200 -406.88617 -406.88617 0.39527316 0.091576613 -0.27247965 1.3667225 -406.88617 0 1008300 -406.88617 -406.88617 0.10145237 0.10497321 0.12129673 0.078087158 -406.88617 0 1008400 -406.88617 -406.88617 0.077929604 0.051331953 0.10285465 0.07960221 -406.88617 0 1008500 -406.88617 -406.88617 0.00038604284 0.0017759337 -0.00018657441 -0.00043123073 -406.88617 0 1008600 -406.88617 -406.88617 1.2321946e-06 -5.3915194e-07 1.1895969e-05 -7.6602333e-06 -406.88617 0 1008700 -406.88617 -406.88617 -1.1691085e-06 -1.1873351e-06 -1.0714846e-06 -1.2485059e-06 -406.88617 0 1008761 -406.88617 -406.88617 -5.6367389e-09 -7.3665369e-09 -1.0062784e-08 5.1910417e-10 -406.88617 0 Loop time of 0.357605 on 1 procs for 819 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.885571107 -406.886168285 -406.886168285 Force two-norm initial, final = 0.334387 1.1548e-11 Force max component initial, final = 0.304535 8.62836e-12 Final line search alpha, max atom move = 1 8.62836e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29032 | 0.29032 | 0.29032 | 0.0 | 81.18 Neigh | 0.010556 | 0.010556 | 0.010556 | 0.0 | 2.95 Comm | 0.014048 | 0.014048 | 0.014048 | 0.0 | 3.93 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.04 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.16 Other | | 0.04197 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008761 -406.93402 -406.93402 -79.387767 211.40055 49.12695 -498.6908 -406.93402 0 1008800 -406.93509 -406.93509 -39.190206 20.88201 -86.698898 -51.753731 -406.93509 0 1008900 -406.93517 -406.93517 7.261138 0.90377383 13.689013 7.190627 -406.93517 0 1009000 -406.93517 -406.93517 0.022641144 1.0681959 -0.35656536 -0.64370716 -406.93517 0 1009100 -406.93517 -406.93517 0.35742747 0.61035121 0.23115053 0.23078067 -406.93517 0 1009200 -406.93517 -406.93517 0.003068515 0.0020968564 0.0032729976 0.0038356911 -406.93517 0 1009300 -406.93517 -406.93517 8.9342203e-06 1.1612331e-05 5.5848852e-06 9.6054452e-06 -406.93517 0 1009384 -406.93517 -406.93517 2.5008952e-09 -3.1311482e-08 4.1442155e-09 3.4669952e-08 -406.93517 0 Loop time of 0.295451 on 1 procs for 623 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.934018507 -406.935168245 -406.935168245 Force two-norm initial, final = 0.484817 4.64617e-11 Force max component initial, final = 0.427599 2.97301e-11 Final line search alpha, max atom move = 1 2.97301e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23286 | 0.23286 | 0.23286 | 0.0 | 78.82 Neigh | 0.015659 | 0.015659 | 0.015659 | 0.0 | 5.30 Comm | 0.011775 | 0.011775 | 0.011775 | 0.0 | 3.99 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.18 Other | | 0.03452 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009384 -407.00101 -407.00101 -53.330589 345.66732 81.736335 -587.39543 -407.00101 0 1009400 -407.00235 -407.00235 -14.792129 13.243781 -137.03166 79.41149 -407.00235 0 1009500 -407.00259 -407.00259 0.4881506 1.5055438 -0.33048134 0.28938932 -407.00259 0 1009600 -407.0026 -407.0026 0.4989239 1.3294502 1.6121072 -1.4447857 -407.0026 0 1009700 -407.0026 -407.0026 0.38147982 0.8552665 0.31543675 -0.026263796 -407.0026 0 1009800 -407.0026 -407.0026 -0.047810432 0.037795109 -0.11874034 -0.062486068 -407.0026 0 1009900 -407.0026 -407.0026 -0.32380292 -0.18200681 -0.53326696 -0.25613497 -407.0026 0 1010000 -407.0026 -407.0026 -0.012892998 -0.016230264 -0.011464006 -0.010984724 -407.0026 0 1010047 -407.0026 -407.0026 0.050046378 0.013245016 0.069712729 0.067181389 -407.0026 0 Loop time of 0.328221 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.001007197 -407.002601989 -407.002601989 Force two-norm initial, final = 0.608667 8.65398e-05 Force max component initial, final = 0.503596 5.97624e-05 Final line search alpha, max atom move = 1 5.97624e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2568 | 0.2568 | 0.2568 | 0.0 | 78.24 Neigh | 0.018032 | 0.018032 | 0.018032 | 0.0 | 5.49 Comm | 0.013558 | 0.013558 | 0.013558 | 0.0 | 4.13 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.04 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.17 Other | | 0.03915 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010047 -407.08522 -407.08522 15.969874 527.88781 125.37358 -605.35178 -407.08522 0 1010100 -407.08692 -407.08692 24.375364 2.8690542 37.169637 33.0874 -407.08692 0 1010200 -407.08698 -407.08698 2.3722421 1.6598733 1.4856639 3.9711891 -407.08698 0 1010300 -407.08698 -407.08698 0.22380607 -0.02941741 0.28249814 0.41833747 -407.08698 0 1010400 -407.08698 -407.08698 0.17995059 0.81161985 -0.62175154 0.34998346 -407.08698 0 1010500 -407.08698 -407.08698 0.011788383 0.13610626 -0.0071278355 -0.093613277 -407.08698 0 1010600 -407.08698 -407.08698 -0.033396859 -0.1167181 0.17597038 -0.15944286 -407.08698 0 1010700 -407.08698 -407.08698 0.035476748 0.016133122 0.030336034 0.059961089 -407.08698 0 1010800 -407.08698 -407.08698 -0.011141853 -0.0046186472 -0.0013277565 -0.027479156 -407.08698 0 1010900 -407.08698 -407.08698 -4.4783226e-05 -7.6296982e-05 -1.8463261e-05 -3.9589435e-05 -407.08698 0 1010927 -407.08698 -407.08698 9.8164717e-09 -2.1457179e-07 -8.9652464e-08 3.3367367e-07 -407.08698 0 Loop time of 0.398035 on 1 procs for 880 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.085222432 -407.08698331 -407.08698331 Force two-norm initial, final = 0.715156 1.41079e-09 Force max component initial, final = 0.51893 3.75919e-10 Final line search alpha, max atom move = 1 3.75919e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31909 | 0.31909 | 0.31909 | 0.0 | 80.17 Neigh | 0.015864 | 0.015864 | 0.015864 | 0.0 | 3.99 Comm | 0.015903 | 0.015903 | 0.015903 | 0.0 | 4.00 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.05 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.16 Other | | 0.04632 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010927 -407.18519 -407.18519 116.95603 749.97214 175.79791 -574.90197 -407.18519 0 1011000 -407.18686 -407.18686 3.5326015 5.4092296 1.9481883 3.2403867 -407.18686 0 1011100 -407.18691 -407.18691 -0.77202409 -0.63585203 -1.5271207 -0.15309953 -407.18691 0 1011200 -407.18691 -407.18691 -0.093461938 -0.18590188 0.31536994 -0.40985387 -407.18691 0 1011300 -407.18691 -407.18691 0.0017401922 -0.0032084177 0.0021191604 0.0063098339 -407.18691 0 1011400 -407.18691 -407.18691 8.6886688e-07 -6.7562473e-05 3.2148385e-05 3.8020689e-05 -407.18691 0 1011464 -407.18691 -407.18691 5.9316766e-07 9.7359108e-07 1.4155367e-06 -6.0962486e-07 -407.18691 0 Loop time of 0.272109 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.185193203 -407.18690714 -407.18690714 Force two-norm initial, final = 0.83809 1.58617e-09 Force max component initial, final = 0.642857 1.21345e-09 Final line search alpha, max atom move = 1 1.21345e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2131 | 0.2131 | 0.2131 | 0.0 | 78.32 Neigh | 0.01368 | 0.01368 | 0.01368 | 0.0 | 5.03 Comm | 0.011176 | 0.011176 | 0.011176 | 0.0 | 4.11 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.17 Other | | 0.0336 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011464 -407.29958 -407.29958 294.08258 1104.2721 241.92428 -463.94865 -407.29958 0 1011500 -407.30089 -407.30089 19.079544 75.003196 -62.826187 45.061623 -407.30089 0 1011600 -407.30094 -407.30094 20.29545 48.161596 5.1776953 7.5470591 -407.30094 0 1011700 -407.30095 -407.30095 0.50932374 -0.73888611 2.2406091 0.026248213 -407.30095 0 1011800 -407.30095 -407.30095 0.10264377 0.30651565 -0.20400667 0.20542234 -407.30095 0 1011900 -407.30095 -407.30095 -0.22641692 -0.41638796 -0.19976928 -0.063093532 -407.30095 0 1012000 -407.30095 -407.30095 0.04475943 0.042811459 0.071259396 0.020207435 -407.30095 0 1012100 -407.30095 -407.30095 0.022148092 0.0057261847 0.022352696 0.038365394 -407.30095 0 1012200 -407.30095 -407.30095 2.068874e-06 -1.800869e-06 -3.8068414e-06 1.1814332e-05 -407.30095 0 1012277 -407.30095 -407.30095 1.0584949e-08 -6.3779251e-12 8.5140189e-09 2.3247205e-08 -407.30095 0 Loop time of 0.386057 on 1 procs for 813 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.299576938 -407.300952811 -407.300952811 Force two-norm initial, final = 1.05502 3.34687e-11 Force max component initial, final = 0.946553 1.99366e-11 Final line search alpha, max atom move = 1 1.99366e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3012 | 0.3012 | 0.3012 | 0.0 | 78.02 Neigh | 0.020259 | 0.020259 | 0.020259 | 0.0 | 5.25 Comm | 0.016326 | 0.016326 | 0.016326 | 0.0 | 4.23 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.17 Other | | 0.04749 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012277 -407.42375 -407.42375 510.05882 1509.0061 315.05128 -293.88094 -407.42375 0 1012300 -407.4247 -407.4247 19.849126 35.630534 -14.375928 38.292774 -407.4247 0 1012400 -407.42476 -407.42476 1.4817062 1.9877081 1.0038033 1.4536072 -407.42476 0 1012500 -407.42476 -407.42476 2.5450454 1.1182166 2.8333154 3.6836042 -407.42476 0 1012600 -407.42476 -407.42476 0.27125159 0.032533284 0.65115315 0.13006835 -407.42476 0 1012700 -407.42476 -407.42476 0.00032497298 -0.0031450975 0.0042280615 -0.000108045 -407.42476 0 1012800 -407.42476 -407.42476 1.5043162e-05 4.3668949e-05 3.3439882e-05 -3.1979344e-05 -407.42476 0 1012900 -407.42476 -407.42476 2.3961897e-07 2.3976173e-07 2.7330618e-07 2.05789e-07 -407.42476 0 1012905 -407.42476 -407.42476 -6.8112395e-07 -5.7878799e-07 -5.1766482e-07 -9.4691905e-07 -407.42476 0 Loop time of 0.275765 on 1 procs for 628 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.423753875 -407.424760789 -407.424760789 Force two-norm initial, final = 1.34797 1.07029e-09 Force max component initial, final = 1.29366 8.12325e-10 Final line search alpha, max atom move = 1 8.12325e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21571 | 0.21571 | 0.21571 | 0.0 | 78.22 Neigh | 0.015563 | 0.015563 | 0.015563 | 0.0 | 5.64 Comm | 0.011391 | 0.011391 | 0.011391 | 0.0 | 4.13 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.04 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.16 Other | | 0.03253 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012905 -407.54535 -407.54535 574.88016 1611.6699 319.54191 -206.57137 -407.54535 0 1013000 -407.54615 -407.54615 -0.17949667 0.72017851 -3.4243705 2.1657019 -407.54615 0 1013100 -407.54615 -407.54615 0.099049755 0.091091102 0.097186264 0.1088719 -407.54615 0 1013184 -407.54615 -407.54615 0.0084019907 0.022265404 0.011770556 -0.0088299878 -407.54615 0 Loop time of 0.127413 on 1 procs for 279 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.545345013 -407.546153437 -407.546153437 Force two-norm initial, final = 1.42114 3.1701e-05 Force max component initial, final = 1.38211 1.90844e-05 Final line search alpha, max atom move = 1 1.90844e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097601 | 0.097601 | 0.097601 | 0.0 | 76.60 Neigh | 0.0099204 | 0.0099204 | 0.0099204 | 0.0 | 7.79 Comm | 0.0052822 | 0.0052822 | 0.0052822 | 0.0 | 4.15 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.03 Modify | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.16 Other | | 0.01437 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 1013184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013184 -407.64698 -407.64698 364.67527 1120.6972 269.73218 -296.40358 -407.64698 0 1013200 -407.64764 -407.64764 54.169497 -2.8040968 92.080178 73.23241 -407.64764 0 1013300 -407.64775 -407.64775 -0.32411316 -0.68036092 -0.62924916 0.33727058 -407.64775 0 1013400 -407.64775 -407.64775 -0.52724325 -0.26518778 -0.22066236 -1.0958796 -407.64775 0 1013500 -407.64775 -407.64775 0.05608497 -0.037037812 -0.009127691 0.21442041 -407.64775 0 1013600 -407.64775 -407.64775 -0.0024081628 0.018291751 -0.015514384 -0.010001855 -407.64775 0 1013672 -407.64775 -407.64775 -0.0012584813 -1.693648e-06 -0.0017970322 -0.0019767181 -407.64775 0 Loop time of 0.21691 on 1 procs for 488 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.646975245 -407.647752653 -407.647752653 Force two-norm initial, final = 1.02422 2.32058e-06 Force max component initial, final = 0.961444 1.69675e-06 Final line search alpha, max atom move = 1 1.69675e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16775 | 0.16775 | 0.16775 | 0.0 | 77.34 Neigh | 0.015056 | 0.015056 | 0.015056 | 0.0 | 6.94 Comm | 0.0090308 | 0.0090308 | 0.0090308 | 0.0 | 4.16 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.04 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.17 Other | | 0.02463 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013672 -407.72707 -407.72707 31.561108 268.51825 300.62015 -474.45508 -407.72707 0 1013700 -407.7283 -407.7283 -18.975368 43.495557 -66.305391 -34.116271 -407.7283 0 1013800 -407.72842 -407.72842 -4.2823099 -2.9433827 -5.3053632 -4.5981838 -407.72842 0 1013900 -407.72843 -407.72843 16.163287 3.8001643 9.0954128 35.594285 -407.72843 0 1014000 -407.72843 -407.72843 0.43197406 0.28365667 0.65976383 0.35250166 -407.72843 0 1014100 -407.72843 -407.72843 -0.040128508 -0.016397238 -0.063817827 -0.040170459 -407.72843 0 1014200 -407.72843 -407.72843 0.00044369157 7.8135974e-05 0.00086992213 0.00038301662 -407.72843 0 1014282 -407.72843 -407.72843 -3.7239424e-07 7.1328036e-08 2.634609e-06 -3.8231197e-06 -407.72843 0 Loop time of 0.279648 on 1 procs for 610 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.727067528 -407.728427279 -407.728427279 Force two-norm initial, final = 0.550049 4.47879e-09 Force max component initial, final = 0.407133 3.28153e-09 Final line search alpha, max atom move = 1 3.28153e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21932 | 0.21932 | 0.21932 | 0.0 | 78.43 Neigh | 0.016036 | 0.016036 | 0.016036 | 0.0 | 5.73 Comm | 0.011355 | 0.011355 | 0.011355 | 0.0 | 4.06 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.04 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.16 Other | | 0.03237 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014282 -407.79909 -407.79909 -305.96485 -628.9503 383.88248 -672.82672 -407.79909 0 1014300 -407.80115 -407.80115 64.262124 157.51017 -13.653042 48.929244 -407.80115 0 1014400 -407.80168 -407.80168 34.722054 35.914361 4.6053495 63.646452 -407.80168 0 1014500 -407.80169 -407.80169 -0.79067738 0.42161741 -1.7805874 -1.0130622 -407.80169 0 1014600 -407.80169 -407.80169 -0.12623847 -0.30245968 -0.15693605 0.080680321 -407.80169 0 1014700 -407.80169 -407.80169 -0.010429135 -0.042085936 -0.048268294 0.059066825 -407.80169 0 1014800 -407.80169 -407.80169 -0.068965263 -0.06861709 -0.066423832 -0.071854866 -407.80169 0 1014900 -407.80169 -407.80169 -0.0086697214 -0.0071360124 -0.011055375 -0.0078177765 -407.80169 0 1015000 -407.80169 -407.80169 0.00017342137 -0.0023816108 -0.0024038368 0.0053057118 -407.80169 0 1015100 -407.80169 -407.80169 -8.7714361e-07 -6.6484644e-07 -1.1483198e-06 -8.1826462e-07 -407.80169 0 1015200 -407.80169 -407.80169 8.6343967e-09 -8.0870086e-08 1.1602439e-07 -9.2511108e-09 -407.80169 0 1015207 -407.80169 -407.80169 -7.3843061e-08 -1.9037374e-07 -1.1865131e-07 8.7495862e-08 -407.80169 0 Loop time of 0.402598 on 1 procs for 925 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.799091371 -407.801693022 -407.801693022 Force two-norm initial, final = 0.875088 2.10345e-10 Force max component initial, final = 0.57735 1.63382e-10 Final line search alpha, max atom move = 1 1.63382e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32004 | 0.32004 | 0.32004 | 0.0 | 79.49 Neigh | 0.01718 | 0.01718 | 0.01718 | 0.0 | 4.27 Comm | 0.016451 | 0.016451 | 0.016451 | 0.0 | 4.09 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.19 Other | | 0.04803 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 67 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 : 1015207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015207 -407.86452 -407.86452 -515.98162 -1243.8795 449.77097 -753.8363 -407.86452 0 1015300 -407.86774 -407.86774 -5.6274313 -4.5956104 14.225607 -26.51229 -407.86774 0 1015400 -407.86778 -407.86778 1.6913575 1.8716536 1.6476878 1.554731 -407.86778 0 1015500 -407.86778 -407.86778 0.022702489 -2.2150965 -0.18752273 2.4707267 -407.86778 0 1015600 -407.86778 -407.86778 0.00056900046 -0.41426555 0.12091468 0.29505787 -407.86778 0 1015700 -407.86778 -407.86778 0.33944236 0.86681965 -0.03272909 0.18423652 -407.86778 0 1015800 -407.86778 -407.86778 0.074516015 0.14666489 0.062102016 0.014781135 -407.86778 0 1015900 -407.86778 -407.86778 0.012582207 0.083509393 0.0014507489 -0.04721352 -407.86778 0 1016000 -407.86778 -407.86778 -0.00024406306 -0.00018655779 -0.00026927084 -0.00027636055 -407.86778 0 1016100 -407.86778 -407.86778 -4.7819116e-07 -1.4920776e-06 -2.157985e-06 2.2154891e-06 -407.86778 0 1016166 -407.86778 -407.86778 -2.5565776e-07 8.4479808e-08 -4.7564885e-07 -3.7580425e-07 -407.86778 0 Loop time of 0.458072 on 1 procs for 959 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.864523288 -407.867778647 -407.867778647 Force two-norm initial, final = 1.32115 5.40625e-10 Force max component initial, final = 1.0671 4.07667e-10 Final line search alpha, max atom move = 1 4.07667e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35751 | 0.35751 | 0.35751 | 0.0 | 78.05 Neigh | 0.024958 | 0.024958 | 0.024958 | 0.0 | 5.45 Comm | 0.019109 | 0.019109 | 0.019109 | 0.0 | 4.17 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.04 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.17 Other | | 0.05554 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016166 -407.9098 -407.9098 -413.4616 -1288.3532 562.91965 -514.9512 -407.9098 0 1016200 -407.91177 -407.91177 10.095521 19.984421 27.079299 -16.777158 -407.91177 0 1016300 -407.91187 -407.91187 -1.7494134 -7.9065716 1.8650847 0.79324671 -407.91187 0 1016400 -407.91187 -407.91187 0.73807002 -1.3905829 3.5478805 0.056912505 -407.91187 0 1016500 -407.91188 -407.91188 -0.36477945 -1.1290527 0.33404108 -0.29932676 -407.91188 0 1016600 -407.91188 -407.91188 0.003168736 0.02893218 0.0022882397 -0.021714211 -407.91188 0 1016700 -407.91188 -407.91188 1.7465192e-05 3.6080046e-05 2.0200827e-05 -3.8852964e-06 -407.91188 0 1016800 -407.91188 -407.91188 1.5641304e-05 1.0773104e-05 2.0842356e-05 1.5308452e-05 -407.91188 0 1016900 -407.91188 -407.91188 4.4104169e-08 5.935583e-08 -2.2422299e-09 7.5198905e-08 -407.91188 0 1016993 -407.91188 -407.91188 -3.2217365e-09 -5.016132e-09 -6.2149996e-10 -4.0275774e-09 -407.91188 0 Loop time of 0.3641 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.909803485 -407.91187516 -407.91187516 Force two-norm initial, final = 1.29256 5.99084e-12 Force max component initial, final = 1.10487 4.30405e-12 Final line search alpha, max atom move = 1 4.30405e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28706 | 0.28706 | 0.28706 | 0.0 | 78.84 Neigh | 0.017663 | 0.017663 | 0.017663 | 0.0 | 4.85 Comm | 0.015138 | 0.015138 | 0.015138 | 0.0 | 4.16 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.05 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.16 Other | | 0.04347 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016993 -407.92486 -407.92486 -84.606044 -899.64089 711.03974 -65.21699 -407.92486 0 1017000 -407.92556 -407.92556 -231.07589 -307.29754 -160.99406 -224.93608 -407.92556 0 1017100 -407.92567 -407.92567 -1.0396833 -0.47953065 -2.3096348 -0.3298845 -407.92567 0 1017200 -407.92567 -407.92567 1.4781799 3.7121636 1.6924557 -0.97007978 -407.92567 0 1017300 -407.92567 -407.92567 0.16785845 0.40768075 -0.36063869 0.4565333 -407.92567 0 1017400 -407.92567 -407.92567 0.04366717 0.044554618 -0.014114556 0.10056145 -407.92567 0 1017500 -407.92567 -407.92567 -0.00012431374 0.00017323665 0.00027133488 -0.00081751274 -407.92567 0 1017528 -407.92567 -407.92567 0.00093672691 0.0023355562 0.00041695729 5.7667258e-05 -407.92567 0 Loop time of 0.224609 on 1 procs for 535 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 = -407.924860044 -407.925670556 -407.925670556 Force two-norm initial, final = 0.987719 2.3395e-06 Force max component initial, final = 0.771319 2.00369e-06 Final line search alpha, max atom move = 1 2.00369e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17536 | 0.17536 | 0.17536 | 0.0 | 78.07 Neigh | 0.010916 | 0.010916 | 0.010916 | 0.0 | 4.86 Comm | 0.0097208 | 0.0097208 | 0.0097208 | 0.0 | 4.33 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.05 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.19 Other | | 0.02808 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017528 -407.90891 -407.90891 255.39577 -414.59195 828.98184 351.79741 -407.90891 0 1017600 -407.91007 -407.91007 6.9538529 8.1239774 11.854232 0.88334949 -407.91007 0 1017700 -407.91008 -407.91008 -0.68660645 3.4736631 0.33144759 -5.86493 -407.91008 0 1017800 -407.91008 -407.91008 0.62806274 0.41410509 0.98149126 0.48859186 -407.91008 0 1017900 -407.91008 -407.91008 0.0087213791 0.0089627568 0.0077631185 0.0094382621 -407.91008 0 1018000 -407.91008 -407.91008 -1.1968303e-07 1.1343208e-06 2.2222971e-06 -3.715667e-06 -407.91008 0 1018028 -407.91008 -407.91008 1.1761814e-08 -1.8135144e-08 -4.5593408e-09 5.7979928e-08 -407.91008 0 Loop time of 0.205179 on 1 procs for 500 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.90891481 -407.910082915 -407.910082915 Force two-norm initial, final = 0.859199 6.39269e-11 Force max component initial, final = 0.710714 4.97122e-11 Final line search alpha, max atom move = 1 4.97122e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15671 | 0.15671 | 0.15671 | 0.0 | 76.38 Neigh | 0.013434 | 0.013434 | 0.013434 | 0.0 | 6.55 Comm | 0.0092123 | 0.0092123 | 0.0092123 | 0.0 | 4.49 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.17 Other | | 0.0254 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018028 -407.86821 -407.86821 499.74579 -49.748076 904.25698 644.72846 -407.86821 0 1018100 -407.87054 -407.87054 -4.0693337 -3.9019863 -4.7028022 -3.6032128 -407.87054 0 1018200 -407.87056 -407.87056 -0.063753895 -1.0885525 -0.3250724 1.2223633 -407.87056 0 1018300 -407.87056 -407.87056 0.27159553 1.4818182 -0.34675915 -0.32027248 -407.87056 0 1018400 -407.87056 -407.87056 -0.0061130878 -0.0050292112 -0.0071012986 -0.0062087535 -407.87056 0 1018500 -407.87056 -407.87056 2.5331876e-06 9.3164899e-06 3.8202806e-07 -2.0989552e-06 -407.87056 0 1018600 -407.87056 -407.87056 3.8740831e-07 2.4686892e-07 3.1482585e-07 6.0053015e-07 -407.87056 0 1018700 -407.87056 -407.87056 9.1768793e-09 1.0572283e-08 -1.4784312e-09 1.8436786e-08 -407.87056 0 1018800 -407.87056 -407.87056 -1.1744535e-09 -8.660039e-09 -2.8373997e-09 7.9740782e-09 -407.87056 0 1018888 -407.87056 -407.87056 2.3306595e-11 3.3146031e-09 -1.5071967e-09 -1.7374867e-09 -407.87056 0 Loop time of 0.352416 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.868210233 -407.870560696 -407.870560696 Force two-norm initial, final = 0.972513 4.52471e-12 Force max component initial, final = 0.775392 2.84407e-12 Final line search alpha, max atom move = 1 2.84407e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27612 | 0.27612 | 0.27612 | 0.0 | 78.35 Neigh | 0.015702 | 0.015702 | 0.015702 | 0.0 | 4.46 Comm | 0.015218 | 0.015218 | 0.015218 | 0.0 | 4.32 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.04 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.19 Other | | 0.04456 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9357 Ave neighs/atom = 80.6638 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018888 -407.81099 -407.81099 560.87413 35.461019 896.93352 750.22785 -407.81099 0 1018900 -407.81354 -407.81354 -26.278687 39.474466 33.290226 -151.60075 -407.81354 0 1019000 -407.81394 -407.81394 -2.1812487 -4.0448597 -1.459155 -1.0397315 -407.81394 0 1019100 -407.81395 -407.81395 -0.010756469 -0.15750466 0.05307523 0.072160024 -407.81395 0 1019200 -407.81395 -407.81395 -0.019991396 0.15018431 -0.13104794 -0.079110554 -407.81395 0 1019300 -407.81395 -407.81395 0.0055730937 -0.014440681 0.01527294 0.015887022 -407.81395 0 1019334 -407.81395 -407.81395 0.00011038574 -0.0019767866 0.0049425401 -0.0026345963 -407.81395 0 Loop time of 0.192352 on 1 procs for 446 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.810989435 -407.813949908 -407.813949908 Force two-norm initial, final = 1.0259 5.10592e-06 Force max component initial, final = 0.769378 4.23961e-06 Final line search alpha, max atom move = 1 4.23961e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14395 | 0.14395 | 0.14395 | 0.0 | 74.84 Neigh | 0.016521 | 0.016521 | 0.016521 | 0.0 | 8.59 Comm | 0.0085392 | 0.0085392 | 0.0085392 | 0.0 | 4.44 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.04 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.16 Other | | 0.02297 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9357 Ave neighs/atom = 80.6638 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019334 -407.74703 -407.74703 398.32502 -177.01793 737.40215 634.59085 -407.74703 0 1019400 -407.74926 -407.74926 6.8938697 3.0797952 9.5215503 8.0802637 -407.74926 0 1019500 -407.7493 -407.7493 -2.0386348 4.3709139 -3.4816508 -7.0051675 -407.7493 0 1019600 -407.7493 -407.7493 -0.91862065 -0.8431983 -0.70194402 -1.2107196 -407.7493 0 1019700 -407.7493 -407.7493 -0.0017274357 -0.01327226 0.020171856 -0.012081903 -407.7493 0 1019800 -407.7493 -407.7493 -6.6702677e-05 -0.00012905437 3.9378694e-05 -0.00011043235 -407.7493 0 1019868 -407.7493 -407.7493 1.4197915e-06 1.1548756e-06 7.9137402e-07 2.3131249e-06 -407.7493 0 Loop time of 0.224776 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.747032059 -407.749300865 -407.749300865 Force two-norm initial, final = 0.86746 2.39939e-09 Force max component initial, final = 0.632795 1.98519e-09 Final line search alpha, max atom move = 1 1.98519e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17092 | 0.17092 | 0.17092 | 0.0 | 76.04 Neigh | 0.015998 | 0.015998 | 0.015998 | 0.0 | 7.12 Comm | 0.0099621 | 0.0099621 | 0.0099621 | 0.0 | 4.43 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.17 Other | | 0.02744 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9357 Ave neighs/atom = 80.6638 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019868 -407.68624 -407.68624 71.776993 -490.01326 368.10265 337.24159 -407.68624 0 1019900 -407.68709 -407.68709 22.924461 87.661428 -31.231716 12.343672 -407.68709 0 1020000 -407.68716 -407.68716 -6.8061436 -7.5140374 6.1239873 -19.028381 -407.68716 0 1020100 -407.68717 -407.68717 -0.29193801 0.66461406 0.047178343 -1.5876064 -407.68717 0 1020200 -407.68717 -407.68717 0.11603933 0.0949429 -0.038215991 0.29139107 -407.68717 0 1020300 -407.68717 -407.68717 -0.14372822 -0.25906803 -0.097287494 -0.074829132 -407.68717 0 1020400 -407.68717 -407.68717 -0.2412631 -0.06267236 -0.22966642 -0.43145053 -407.68717 0 1020500 -407.68717 -407.68717 -0.0056039517 -0.14364259 0.12967366 -0.0028429223 -407.68717 0 1020600 -407.68717 -407.68717 -0.0003396398 0.00085706019 -0.0014422788 -0.0004337008 -407.68717 0 1020700 -407.68717 -407.68717 -0.00013745873 -4.9818781e-05 -0.00020421315 -0.00015834425 -407.68717 0 1020800 -407.68717 -407.68717 9.247026e-08 -4.6513113e-07 5.6709281e-07 1.7544911e-07 -407.68717 0 1020900 -407.68717 -407.68717 -7.5841349e-09 -8.5599378e-09 -2.9918593e-09 -1.1200608e-08 -407.68717 0 1020915 -407.68717 -407.68717 -9.2410282e-10 1.5887129e-09 -1.1186334e-11 -4.349835e-09 -407.68717 0 Loop time of 0.440931 on 1 procs for 1047 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.686244715 -407.687170975 -407.687170975 Force two-norm initial, final = 0.610224 4.33303e-12 Force max component initial, final = 0.420637 3.73369e-12 Final line search alpha, max atom move = 1 3.73369e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34675 | 0.34675 | 0.34675 | 0.0 | 78.64 Neigh | 0.018232 | 0.018232 | 0.018232 | 0.0 | 4.13 Comm | 0.018851 | 0.018851 | 0.018851 | 0.0 | 4.28 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.04 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.19 Other | | 0.0561 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020915 -407.63577 -407.63577 -196.55976 -654.14876 -13.414489 77.883968 -407.63577 0 1021000 -407.63595 -407.63595 -4.0514654 -6.7438485 -5.1859565 -0.22459124 -407.63595 0 1021100 -407.63595 -407.63595 -0.185923 0.2047954 -0.087266577 -0.67529781 -407.63595 0 1021200 -407.63595 -407.63595 -0.30122032 -0.46746792 -0.57243619 0.13624316 -407.63595 0 1021300 -407.63595 -407.63595 -0.11024557 -0.23256602 -0.17410841 0.075937726 -407.63595 0 1021400 -407.63595 -407.63595 0.00086521241 0.00074934349 0.00076114141 0.0010851523 -407.63595 0 1021472 -407.63595 -407.63595 5.9436989e-07 -2.6370413e-06 5.9045365e-06 -1.4843856e-06 -407.63595 0 Loop time of 0.248173 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.635774807 -407.635949995 -407.635949995 Force two-norm initial, final = 0.566622 1.6321e-08 Force max component initial, final = 0.561584 5.06778e-09 Final line search alpha, max atom move = 1 5.06778e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19699 | 0.19699 | 0.19699 | 0.0 | 79.38 Neigh | 0.0070963 | 0.0070963 | 0.0070963 | 0.0 | 2.86 Comm | 0.010717 | 0.010717 | 0.010717 | 0.0 | 4.32 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.18 Other | | 0.03283 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 1021472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021472 -407.59829 -407.59829 -285.69483 -603.48835 -219.68618 -33.909956 -407.59829 0 1021500 -407.59839 -407.59839 -0.61901297 -1.0129846 -0.10675386 -0.7373004 -407.59839 0 1021581 -407.59839 -407.59839 -0.072270763 -0.062333333 -0.088901331 -0.065577626 -407.59839 0 Loop time of 0.0473781 on 1 procs for 109 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.598292058 -407.598385805 -407.598385805 Force two-norm initial, final = 0.552399 0.000124873 Force max component initial, final = 0.51803 7.62964e-05 Final line search alpha, max atom move = 1 7.62964e-05 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03823 | 0.03823 | 0.03823 | 0.0 | 80.69 Neigh | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 2.14 Comm | 0.0019517 | 0.0019517 | 0.0019517 | 0.0 | 4.12 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.17 Other | | 0.006084 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 1021581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021581 -407.5741 -407.5741 -212.84906 -408.93055 -219.5671 -10.049542 -407.5741 0 1021600 -407.57416 -407.57416 4.791115 8.1562762 0.86001066 5.3570581 -407.57416 0 1021700 -407.57416 -407.57416 -0.0049597783 0.053999811 -0.046825132 -0.022054014 -407.57416 0 1021800 -407.57416 -407.57416 -0.19254038 -0.56116026 0.22126942 -0.23773031 -407.57416 0 1021900 -407.57416 -407.57416 0.0039295924 -0.072071509 0.088547862 -0.0046875764 -407.57416 0 1022000 -407.57416 -407.57416 -9.7273283e-05 0.00023580175 -0.00064668772 0.00011906611 -407.57416 0 1022021 -407.57416 -407.57416 0.0010241718 0.0013368178 0.00087746334 0.00085823434 -407.57416 0 Loop time of 0.176362 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.574100672 -407.574163254 -407.574163254 Force two-norm initial, final = 0.399006 1.56165e-06 Force max component initial, final = 0.350955 1.14734e-06 Final line search alpha, max atom move = 1 1.14734e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14202 | 0.14202 | 0.14202 | 0.0 | 80.53 Neigh | 0.003422 | 0.003422 | 0.003422 | 0.0 | 1.94 Comm | 0.0077217 | 0.0077217 | 0.0077217 | 0.0 | 4.38 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.06 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.19 Other | | 0.02277 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 1022021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022021 -407.5646 -407.5646 -55.029463 -150.06249 -87.217645 72.191743 -407.5646 0 1022100 -407.56462 -407.56462 1.3631115 2.7115025 1.3008502 0.076981711 -407.56462 0 1022200 -407.56462 -407.56462 0.24906589 0.23703694 -0.1954487 0.70560944 -407.56462 0 1022300 -407.56462 -407.56462 0.00026575165 -0.0083700587 0.0022917312 0.0068755824 -407.56462 0 1022400 -407.56462 -407.56462 0.00027318958 0.000574203 -0.00010298583 0.00034835157 -407.56462 0 1022500 -407.56462 -407.56462 4.7213525e-08 1.5035725e-07 5.2591643e-08 -6.1308321e-08 -407.56462 0 1022563 -407.56462 -407.56462 -3.4379754e-09 -4.1242976e-09 -2.5286024e-09 -3.6610262e-09 -407.56462 0 Loop time of 0.216065 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.564598462 -407.564621044 -407.564621044 Force two-norm initial, final = 0.161815 7.633e-12 Force max component initial, final = 0.128769 3.53916e-12 Final line search alpha, max atom move = 1 3.53916e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17244 | 0.17244 | 0.17244 | 0.0 | 79.81 Neigh | 0.0051243 | 0.0051243 | 0.0051243 | 0.0 | 2.37 Comm | 0.0095322 | 0.0095322 | 0.0095322 | 0.0 | 4.41 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.05 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.18 Other | | 0.02848 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1022563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022563 -407.57126 -407.57126 114.03654 124.91466 72.707711 144.48726 -407.57126 0 1022600 -407.5713 -407.5713 0.79949497 1.4764209 -0.43450155 1.3565655 -407.5713 0 1022700 -407.5713 -407.5713 0.89750917 0.53777175 1.2194174 0.93533833 -407.5713 0 1022800 -407.5713 -407.5713 -0.76746214 -0.46128069 -0.65349142 -1.1876143 -407.5713 0 1022900 -407.5713 -407.5713 0.22014513 0.10724791 0.2840081 0.26917938 -407.5713 0 1023000 -407.5713 -407.5713 0.00077506796 0.00098638667 0.00068359967 0.00065521756 -407.5713 0 1023100 -407.5713 -407.5713 2.2716801e-07 4.1612255e-07 3.102744e-07 -4.4892913e-08 -407.5713 0 1023143 -407.5713 -407.5713 -1.8112285e-06 1.2840001e-06 1.8852403e-06 -8.6029261e-06 -407.5713 0 Loop time of 0.23261 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.571255243 -407.571299407 -407.571299407 Force two-norm initial, final = 0.176427 7.65157e-09 Force max component initial, final = 0.12398 7.38219e-09 Final line search alpha, max atom move = 1 7.38219e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18751 | 0.18751 | 0.18751 | 0.0 | 80.61 Neigh | 0.0041678 | 0.0041678 | 0.0041678 | 0.0 | 1.79 Comm | 0.0096776 | 0.0096776 | 0.0096776 | 0.0 | 4.16 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.19 Other | | 0.03072 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 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 : 1023143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023143 -407.59295 -407.59295 268.73787 387.64696 214.96478 203.60186 -407.59295 0 1023200 -407.59307 -407.59307 8.5616609 -12.296696 12.294928 25.686751 -407.59307 0 1023300 -407.59307 -407.59307 -0.17693041 -0.12552691 -0.41900858 0.013744264 -407.59307 0 1023400 -407.59307 -407.59307 0.058989957 0.002571703 -0.059865971 0.23426414 -407.59307 0 1023500 -407.59307 -407.59307 3.4620893e-05 0.00047925484 0.00016417283 -0.00053956499 -407.59307 0 1023600 -407.59307 -407.59307 1.4130241e-05 1.1734181e-05 1.4993328e-05 1.5663213e-05 -407.59307 0 1023700 -407.59307 -407.59307 6.3644699e-08 3.9877753e-08 1.8222091e-07 -3.116457e-08 -407.59307 0 1023775 -407.59307 -407.59307 2.9012777e-09 4.7895784e-09 1.2707746e-09 2.6434802e-09 -407.59307 0 Loop time of 0.257163 on 1 procs for 632 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.592946516 -407.593070813 -407.593070813 Force two-norm initial, final = 0.419886 5.39665e-12 Force max component initial, final = 0.332651 4.11011e-12 Final line search alpha, max atom move = 1 4.11011e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2039 | 0.2039 | 0.2039 | 0.0 | 79.29 Neigh | 0.0088069 | 0.0088069 | 0.0088069 | 0.0 | 3.42 Comm | 0.011044 | 0.011044 | 0.011044 | 0.0 | 4.29 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.19 Other | | 0.03285 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1023775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023775 -407.62818 -407.62818 342.65578 589.35765 235.18055 203.42914 -407.62818 0 1023800 -407.62833 -407.62833 -0.4967931 33.844353 -23.793876 -11.540857 -407.62833 0 1023900 -407.62835 -407.62835 0.20483185 0.23467048 0.18461944 0.19520563 -407.62835 0 1024000 -407.62835 -407.62835 -0.0021210846 0.022666756 -0.017082066 -0.011947944 -407.62835 0 1024092 -407.62835 -407.62835 0.0046441793 0.0064314977 0.003965797 0.003535243 -407.62835 0 Loop time of 0.133918 on 1 procs for 317 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.628181991 -407.628349106 -407.628349106 Force two-norm initial, final = 0.572914 7.16683e-06 Force max component initial, final = 0.505835 5.51976e-06 Final line search alpha, max atom move = 1 5.51976e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10395 | 0.10395 | 0.10395 | 0.0 | 77.62 Neigh | 0.0074191 | 0.0074191 | 0.0074191 | 0.0 | 5.54 Comm | 0.0058134 | 0.0058134 | 0.0058134 | 0.0 | 4.34 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.03 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.18 Other | | 0.01645 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024092 -407.677 -407.677 256.20471 643.7568 52.504933 72.352386 -407.677 0 1024100 -407.67713 -407.67713 22.156819 13.388472 36.575544 16.506441 -407.67713 0 1024200 -407.67715 -407.67715 0.94134715 0.79111799 2.0334318 -0.00050831948 -407.67715 0 1024300 -407.67715 -407.67715 -0.044483636 -0.051203791 -0.084475538 0.002228422 -407.67715 0 1024400 -407.67715 -407.67715 0.078526933 -0.0041715098 0.46993323 -0.23018092 -407.67715 0 1024500 -407.67715 -407.67715 -0.00067004292 0.0061092979 -0.0080175133 -0.00010191338 -407.67715 0 1024600 -407.67715 -407.67715 -2.9932432e-07 -4.9862829e-06 -5.2141214e-06 9.3024313e-06 -407.67715 0 1024700 -407.67715 -407.67715 2.4681971e-08 -6.6654677e-08 6.1680873e-08 7.9019718e-08 -407.67715 0 1024793 -407.67715 -407.67715 -1.9075682e-08 -4.7186746e-08 5.3278581e-09 -1.5368158e-08 -407.67715 0 Loop time of 0.297544 on 1 procs for 701 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.676998024 -407.677149804 -407.677149804 Force two-norm initial, final = 0.558708 4.63562e-11 Force max component initial, final = 0.552652 4.05016e-11 Final line search alpha, max atom move = 1 4.05016e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23984 | 0.23984 | 0.23984 | 0.0 | 80.61 Neigh | 0.0050654 | 0.0050654 | 0.0050654 | 0.0 | 1.70 Comm | 0.012473 | 0.012473 | 0.012473 | 0.0 | 4.19 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.05 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.19 Other | | 0.03947 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 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 : 1024793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024793 -407.73574 -407.73574 -34.186649 453.17159 -332.92524 -222.80629 -407.73574 0 1024800 -407.73626 -407.73626 54.0635 322.03474 -97.767137 -62.077106 -407.73626 0 1024900 -407.7364 -407.7364 -0.2674855 1.2829127 -2.0106077 -0.074761527 -407.7364 0 1025000 -407.7364 -407.7364 -0.52809572 -3.1181291 -1.1888371 2.722679 -407.7364 0 1025100 -407.7364 -407.7364 -0.074743892 0.25701607 -0.30807739 -0.17317036 -407.7364 0 1025200 -407.7364 -407.7364 -0.00018627054 -0.0031818444 -0.00096174034 0.0035847731 -407.7364 0 1025300 -407.7364 -407.7364 2.2724408e-07 -4.4605674e-07 1.6224974e-05 -1.5097185e-05 -407.7364 0 1025400 -407.7364 -407.7364 -1.3671898e-08 -9.5351206e-08 1.0006368e-07 -4.5728163e-08 -407.7364 0 1025500 -407.7364 -407.7364 9.4220707e-10 9.3995177e-10 1.2718633e-09 6.1480613e-10 -407.7364 0 1025572 -407.7364 -407.7364 -1.0655542e-09 -8.6442211e-11 -1.0107279e-09 -2.0994925e-09 -407.7364 0 Loop time of 0.355547 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.735738829 -407.736401881 -407.736401881 Force two-norm initial, final = 0.528854 2.27021e-12 Force max component initial, final = 0.389103 1.80277e-12 Final line search alpha, max atom move = 1 1.80277e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27718 | 0.27718 | 0.27718 | 0.0 | 77.96 Neigh | 0.016201 | 0.016201 | 0.016201 | 0.0 | 4.56 Comm | 0.015559 | 0.015559 | 0.015559 | 0.0 | 4.38 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.05 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.20 Other | | 0.04572 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025572 -407.79586 -407.79586 -402.67908 99.108207 -744.71017 -562.43528 -407.79586 0 1025600 -407.7976 -407.7976 20.230499 102.93389 -42.088764 -0.15362672 -407.7976 0 1025700 -407.79767 -407.79767 -0.75723874 0.065984189 -2.1857565 -0.15194391 -407.79767 0 1025800 -407.79767 -407.79767 0.65591482 -1.3513735 3.4516528 -0.13253479 -407.79767 0 1025900 -407.79767 -407.79767 -0.10700764 0.63939204 -0.5995539 -0.36086104 -407.79767 0 1026000 -407.79767 -407.79767 0.0050889893 0.044736906 0.0091257286 -0.038595667 -407.79767 0 1026100 -407.79767 -407.79767 -0.00023102134 -0.00090836333 -0.002145741 0.0023610403 -407.79767 0 1026200 -407.79767 -407.79767 2.4369122e-05 -3.2485796e-05 -6.5799608e-05 0.00017139277 -407.79767 0 1026231 -407.79767 -407.79767 0.00094494722 0.00096215773 0.0016337313 0.00023895268 -407.79767 0 Loop time of 0.27944 on 1 procs for 659 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.795859398 -407.797673685 -407.797673685 Force two-norm initial, final = 0.824446 1.67028e-06 Force max component initial, final = 0.639404 1.40291e-06 Final line search alpha, max atom move = 1 1.40291e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21869 | 0.21869 | 0.21869 | 0.0 | 78.26 Neigh | 0.013293 | 0.013293 | 0.013293 | 0.0 | 4.76 Comm | 0.012109 | 0.012109 | 0.012109 | 0.0 | 4.33 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.05 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.18 Other | | 0.03468 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 51 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 : 1026231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026231 -407.84826 -407.84826 -575.98083 -96.422126 -923.75976 -707.7606 -407.84826 0 1026300 -407.85072 -407.85072 1.7023301 11.003159 -5.9195357 0.023367132 -407.85072 0 1026400 -407.85074 -407.85074 -0.86752496 1.9360481 -2.8745441 -1.664079 -407.85074 0 1026500 -407.85074 -407.85074 0.1945498 0.0016134938 0.36780074 0.21423516 -407.85074 0 1026600 -407.85074 -407.85074 0.0010313105 0.016922074 -0.014777911 0.00094976777 -407.85074 0 1026700 -407.85074 -407.85074 0.00011832802 0.00016661825 0.00010725214 8.111367e-05 -407.85074 0 1026800 -407.85074 -407.85074 -3.0741347e-08 -6.7014494e-06 -8.123871e-06 1.4733096e-05 -407.85074 0 1026900 -407.85074 -407.85074 4.0320825e-07 4.3448961e-07 3.2065384e-07 4.544813e-07 -407.85074 0 1027000 -407.85074 -407.85074 -7.1017104e-09 -7.6997492e-09 -5.1363243e-09 -8.4690577e-09 -407.85074 0 1027007 -407.85074 -407.85074 -4.720325e-09 -3.6258622e-09 -7.8307047e-09 -2.704408e-09 -407.85074 0 Loop time of 0.319878 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.848263631 -407.850741538 -407.850741538 Force two-norm initial, final = 1.02321 7.84966e-12 Force max component initial, final = 0.792925 6.72222e-12 Final line search alpha, max atom move = 1 6.72222e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24853 | 0.24853 | 0.24853 | 0.0 | 77.70 Neigh | 0.016375 | 0.016375 | 0.016375 | 0.0 | 5.12 Comm | 0.014189 | 0.014189 | 0.014189 | 0.0 | 4.44 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.04 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.19 Other | | 0.04003 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027007 -407.88579 -407.88579 -509.08032 6.0189367 -904.67233 -628.58756 -407.88579 0 1027100 -407.88776 -407.88776 7.1450072 -5.6427729 14.232735 12.845059 -407.88776 0 1027200 -407.88777 -407.88777 1.9839962 1.223141 2.6365469 2.0923006 -407.88777 0 1027300 -407.88777 -407.88777 -0.21168562 -0.034611398 -0.28132106 -0.3191244 -407.88777 0 1027400 -407.88777 -407.88777 -0.00013433667 0.021921698 0.0015413992 -0.023866108 -407.88777 0 1027468 -407.88777 -407.88777 -2.5964323e-06 -9.6992856e-05 -0.00050367706 0.00059288061 -407.88777 0 Loop time of 0.191475 on 1 procs for 461 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.885785576 -407.887766852 -407.887766852 Force two-norm initial, final = 0.962454 7.27597e-07 Force max component initial, final = 0.776259 5.08607e-07 Final line search alpha, max atom move = 1 5.08607e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14932 | 0.14932 | 0.14932 | 0.0 | 77.98 Neigh | 0.01019 | 0.01019 | 0.01019 | 0.0 | 5.32 Comm | 0.0082254 | 0.0082254 | 0.0082254 | 0.0 | 4.30 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.03 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.16 Other | | 0.02338 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027468 -407.90232 -407.90232 -290.86827 355.40137 -819.55074 -408.45544 -407.90232 0 1027500 -407.90334 -407.90334 1.4848861 -14.003668 -1.469899 19.928226 -407.90334 0 1027600 -407.90338 -407.90338 -4.1949844 -9.1964906 -0.34478119 -3.0436815 -407.90338 0 1027700 -407.90338 -407.90338 -0.33822909 -0.75298438 0.040967146 -0.30267004 -407.90338 0 1027800 -407.90338 -407.90338 -0.085033974 -0.045626035 -0.09734014 -0.11213575 -407.90338 0 1027890 -407.90338 -407.90338 -0.052486636 -0.059969662 -0.029425762 -0.068064484 -407.90338 0 Loop time of 0.185196 on 1 procs for 422 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 = -407.902321731 -407.9033819 -407.9033819 Force two-norm initial, final = 0.8511 8.22482e-05 Force max component initial, final = 0.702996 5.83779e-05 Final line search alpha, max atom move = 1 5.83779e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14636 | 0.14636 | 0.14636 | 0.0 | 79.03 Neigh | 0.0089772 | 0.0089772 | 0.0089772 | 0.0 | 4.85 Comm | 0.0076776 | 0.0076776 | 0.0076776 | 0.0 | 4.15 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.16 Other | | 0.02182 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027890 -407.89269 -407.89269 17.549377 836.95746 -702.12902 -82.180305 -407.89269 0 1027900 -407.89328 -407.89328 8.6601276 8.3935887 10.725129 6.8616655 -407.89328 0 1028000 -407.89331 -407.89331 -0.07397076 -3.5454706 3.6128338 -0.28927546 -407.89331 0 1028100 -407.89332 -407.89332 0.18504514 -0.30399957 2.0722477 -1.2131127 -407.89332 0 1028200 -407.89332 -407.89332 0.068626179 0.11078064 0.067830195 0.027267701 -407.89332 0 1028300 -407.89332 -407.89332 -0.0018397873 -0.0018033303 -0.0018147113 -0.0019013204 -407.89332 0 1028400 -407.89332 -407.89332 -2.9422377e-09 -1.7607961e-07 3.1324324e-07 -1.4599034e-07 -407.89332 0 1028500 -407.89332 -407.89332 1.3330381e-07 7.4858572e-08 1.570796e-07 1.6797325e-07 -407.89332 0 1028567 -407.89332 -407.89332 -3.0369863e-09 -1.6923158e-09 -6.7403302e-09 -6.7831308e-10 -407.89332 0 Loop time of 0.292559 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.892694787 -407.893316792 -407.893316792 Force two-norm initial, final = 0.941623 6.77594e-12 Force max component initial, final = 0.717793 5.78409e-12 Final line search alpha, max atom move = 1 5.78409e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23567 | 0.23567 | 0.23567 | 0.0 | 80.56 Neigh | 0.0082357 | 0.0082357 | 0.0082357 | 0.0 | 2.82 Comm | 0.012024 | 0.012024 | 0.012024 | 0.0 | 4.11 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.04 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.18 Other | | 0.03598 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 33 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 : 1028567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028567 -407.85454 -407.85454 333.53797 1250.774 -565.85059 315.69055 -407.85454 0 1028600 -407.85603 -407.85603 -7.8456221 -16.726543 21.564424 -28.374747 -407.85603 0 1028700 -407.85606 -407.85606 -10.051196 -17.671044 -3.0230917 -9.4594513 -407.85606 0 1028800 -407.85607 -407.85607 -0.28980768 1.0352565 -0.41071219 -1.4939674 -407.85607 0 1028900 -407.85607 -407.85607 -0.043494656 -0.05205545 0.11383454 -0.19226306 -407.85607 0 1029000 -407.85607 -407.85607 -0.022246319 0.040493563 -0.28031641 0.17308389 -407.85607 0 1029100 -407.85607 -407.85607 0.039458671 0.09443752 0.035844896 -0.011906404 -407.85607 0 1029200 -407.85607 -407.85607 0.0001622465 0.0032191341 0.011446914 -0.014179309 -407.85607 0 1029300 -407.85607 -407.85607 0.0089493063 -0.015523238 0.032023777 0.01034738 -407.85607 0 1029400 -407.85607 -407.85607 3.3105034e-05 3.5270431e-05 3.1709418e-05 3.2335253e-05 -407.85607 0 1029500 -407.85607 -407.85607 3.4170524e-09 9.7821002e-10 -5.4828491e-08 6.4101438e-08 -407.85607 0 1029600 -407.85607 -407.85607 9.149653e-09 1.5366103e-08 4.4374405e-09 7.6454155e-09 -407.85607 0 1029700 -407.85607 -407.85607 3.2107544e-09 1.7983896e-09 7.6281097e-09 2.0576381e-10 -407.85607 0 1029751 -407.85607 -407.85607 -2.2476745e-09 -3.0312474e-09 -1.850937e-09 -1.8608391e-09 -407.85607 0 Loop time of 0.557292 on 1 procs for 1184 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.854542198 -407.856071361 -407.856071361 Force two-norm initial, final = 1.21512 4.2663e-12 Force max component initial, final = 1.07269 2.59807e-12 Final line search alpha, max atom move = 1 2.59807e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44879 | 0.44879 | 0.44879 | 0.0 | 80.53 Neigh | 0.013792 | 0.013792 | 0.013792 | 0.0 | 2.47 Comm | 0.022758 | 0.022758 | 0.022758 | 0.0 | 4.08 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.04 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.19 Other | | 0.07068 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029751 -407.79467 -407.79467 441.92732 1228.8126 -462.98298 559.9523 -407.79467 0 1029800 -407.79708 -407.79708 10.941504 9.1939161 12.110311 11.520284 -407.79708 0 1029900 -407.79711 -407.79711 -2.3102511 -2.0337569 -2.0554132 -2.8415831 -407.79711 0 1030000 -407.79711 -407.79711 -0.7547247 -1.6548768 -1.3056062 0.69630888 -407.79711 0 1030100 -407.79712 -407.79712 -0.032125442 0.0054962964 -0.066142649 -0.035729975 -407.79712 0 1030200 -407.79712 -407.79712 0.00095451874 -0.013630335 0.012517988 0.0039759032 -407.79712 0 1030300 -407.79712 -407.79712 0.00058856899 0.00032991329 0.00052753199 0.00090826168 -407.79712 0 1030341 -407.79712 -407.79712 -2.6215708e-05 -2.7632713e-05 -2.6210949e-05 -2.4803463e-05 -407.79712 0 Loop time of 0.292202 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.794672125 -407.797115131 -407.797115131 Force two-norm initial, final = 1.23795 4.96733e-08 Force max component initial, final = 1.05407 2.36917e-08 Final line search alpha, max atom move = 1 2.36917e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22927 | 0.22927 | 0.22927 | 0.0 | 78.46 Neigh | 0.013922 | 0.013922 | 0.013922 | 0.0 | 4.76 Comm | 0.01218 | 0.01218 | 0.01218 | 0.0 | 4.17 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.05 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.19 Other | | 0.03614 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030341 -407.72673 -407.72673 280.55759 706.16622 -397.92684 533.43339 -407.72673 0 1030400 -407.72873 -407.72873 33.62682 40.525073 54.114875 6.2405109 -407.72873 0 1030500 -407.72877 -407.72877 -3.1573484 -3.1575583 -3.9635302 -2.3509567 -407.72877 0 1030600 -407.72877 -407.72877 0.46442186 0.58583288 -0.18682223 0.99425494 -407.72877 0 1030700 -407.72877 -407.72877 -0.29408944 -0.22957663 -0.044402918 -0.60828878 -407.72877 0 1030800 -407.72877 -407.72877 -0.0021874725 -0.0010073723 -0.0020659993 -0.0034890459 -407.72877 0 1030862 -407.72877 -407.72877 -1.7109103e-05 -0.00030892994 -0.00012930228 0.00038690491 -407.72877 0 Loop time of 0.261476 on 1 procs for 521 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.726733618 -407.728767268 -407.728767268 Force two-norm initial, final = 0.851098 4.58899e-07 Force max component initial, final = 0.605932 3.32013e-07 Final line search alpha, max atom move = 1 3.32013e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20155 | 0.20155 | 0.20155 | 0.0 | 77.08 Neigh | 0.015988 | 0.015988 | 0.015988 | 0.0 | 6.11 Comm | 0.011054 | 0.011054 | 0.011054 | 0.0 | 4.23 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.17 Other | | 0.03234 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030862 -407.65134 -407.65134 -36.09933 -153.85014 -312.67897 358.23112 -407.65134 0 1030900 -407.65229 -407.65229 -11.365416 -6.9353952 -7.9666347 -19.19422 -407.65229 0 1031000 -407.65233 -407.65233 0.82158452 0.59564312 0.48943409 1.3796764 -407.65233 0 1031100 -407.65234 -407.65234 -2.0751755 -2.3812432 -3.3498333 -0.49444995 -407.65234 0 1031200 -407.65234 -407.65234 0.02115283 0.033060631 0.017068912 0.013328949 -407.65234 0 1031300 -407.65234 -407.65234 1.9632727e-06 -3.0313014e-05 -2.7381473e-05 6.3584305e-05 -407.65234 0 1031384 -407.65234 -407.65234 3.9136137e-08 8.0120451e-08 6.678731e-09 3.060923e-08 -407.65234 0 Loop time of 0.257117 on 1 procs for 522 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.651337227 -407.65233729 -407.65233729 Force two-norm initial, final = 0.448686 1.99807e-10 Force max component initial, final = 0.307448 6.8765e-11 Final line search alpha, max atom move = 1 6.8765e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20071 | 0.20071 | 0.20071 | 0.0 | 78.06 Neigh | 0.013063 | 0.013063 | 0.013063 | 0.0 | 5.08 Comm | 0.01099 | 0.01099 | 0.01099 | 0.0 | 4.27 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.18 Other | | 0.0318 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031384 -407.55422 -407.55422 -386.03705 -1058.2779 -272.9191 173.08584 -407.55422 0 1031400 -407.55475 -407.55475 15.487529 115.34757 -16.473545 -52.41144 -407.55475 0 1031500 -407.55478 -407.55478 -2.5187586 9.2063164 -7.2881044 -9.4744879 -407.55478 0 1031600 -407.55478 -407.55478 -0.48822199 -0.49913307 -0.53456232 -0.43097059 -407.55478 0 1031700 -407.55478 -407.55478 -0.2129505 -0.18070943 -0.18683684 -0.27130522 -407.55478 0 1031800 -407.55478 -407.55478 0.022856784 0.011732663 0.020577744 0.036259946 -407.55478 0 1031900 -407.55478 -407.55478 0.0009458453 -0.033243567 0.10510754 -0.069026439 -407.55478 0 1032000 -407.55478 -407.55478 -0.048386983 -0.07267878 0.028023761 -0.10050593 -407.55478 0 1032100 -407.55478 -407.55478 -0.085197969 -0.089596254 -0.095118501 -0.070879153 -407.55478 0 1032200 -407.55478 -407.55478 -0.00013388935 -0.00012614119 -0.00016240142 -0.00011312544 -407.55478 0 1032300 -407.55478 -407.55478 -3.6926261e-08 -2.9482843e-08 -1.3095765e-07 4.9661707e-08 -407.55478 0 1032314 -407.55478 -407.55478 -1.9377893e-06 -5.5217799e-07 -3.3230876e-06 -1.9381023e-06 -407.55478 0 Loop time of 0.398801 on 1 procs for 930 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.554222697 -407.554776665 -407.554776665 Force two-norm initial, final = 0.952674 3.35356e-09 Force max component initial, final = 0.908233 2.8509e-09 Final line search alpha, max atom move = 1 2.8509e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32458 | 0.32458 | 0.32458 | 0.0 | 81.39 Neigh | 0.0074198 | 0.0074198 | 0.0074198 | 0.0 | 1.86 Comm | 0.016329 | 0.016329 | 0.016329 | 0.0 | 4.09 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.05 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.18 Other | | 0.04955 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032314 -407.43496 -407.43496 -604.03656 -1591.7619 -315.98661 95.638822 -407.43496 0 1032400 -407.43564 -407.43564 -0.68994088 1.3053268 -3.7495902 0.37444074 -407.43564 0 1032500 -407.43564 -407.43564 0.018466587 0.02379766 0.079805115 -0.048203014 -407.43564 0 1032600 -407.43564 -407.43564 0.0011770277 -0.039829725 0.029180785 0.014180022 -407.43564 0 1032676 -407.43564 -407.43564 -0.0027631262 0.0018819603 -0.0057653792 -0.0044059598 -407.43564 0 Loop time of 0.162414 on 1 procs for 362 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 = -407.434962163 -407.435642859 -407.435642859 Force two-norm initial, final = 1.39562 1.71681e-05 Force max component initial, final = 1.36571 4.94369e-06 Final line search alpha, max atom move = 1 4.94369e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12639 | 0.12639 | 0.12639 | 0.0 | 77.82 Neigh | 0.0091736 | 0.0091736 | 0.0091736 | 0.0 | 5.65 Comm | 0.0068791 | 0.0068791 | 0.0068791 | 0.0 | 4.24 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.17 Other | | 0.01964 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 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 : 1032676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032676 -407.46565 -407.46565 105.14978 59.576704 363.47544 -107.60281 -407.46565 0 1032700 -407.46572 -407.46572 4.1849721 7.8120637 -12.999081 17.741934 -407.46572 0 1032800 -407.46572 -407.46572 0.41743929 1.4148757 -0.55049278 0.38793493 -407.46572 0 1032900 -407.46572 -407.46572 0.52840712 0.80052177 -0.12576166 0.91046125 -407.46572 0 1033000 -407.46572 -407.46572 0.28160152 0.21129786 0.45824962 0.17525706 -407.46572 0 1033100 -407.46572 -407.46572 0.09763549 0.0052565999 0.10410964 0.18354023 -407.46572 0 1033200 -407.46572 -407.46572 0.0062875989 0.0096361496 -0.0072939577 0.016520605 -407.46572 0 1033300 -407.46572 -407.46572 -3.9958229e-05 -0.0019812007 -0.00060841757 0.0024697436 -407.46572 0 1033400 -407.46572 -407.46572 -4.1661703e-05 -2.0868557e-05 -6.3393825e-05 -4.0722726e-05 -407.46572 0 1033500 -407.46572 -407.46572 5.2823348e-07 1.1455301e-06 3.8687739e-07 5.2292952e-08 -407.46572 0 1033538 -407.46572 -407.46572 -6.7931578e-09 -5.6050314e-09 -5.3791862e-09 -9.3952557e-09 -407.46572 0 Loop time of 0.356062 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.465651274 -407.465722507 -407.465722507 Force two-norm initial, final = 0.329941 1.24269e-11 Force max component initial, final = 0.311729 8.05897e-12 Final line search alpha, max atom move = 1 8.05897e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28943 | 0.28943 | 0.28943 | 0.0 | 81.29 Neigh | 0.0072992 | 0.0072992 | 0.0072992 | 0.0 | 2.05 Comm | 0.014445 | 0.014445 | 0.014445 | 0.0 | 4.06 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.04 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.18 Other | | 0.0441 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1033538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033538 -407.34712 -407.34712 -537.19295 -1435.868 -359.17643 183.4656 -407.34712 0 1033600 -407.34782 -407.34782 -13.422382 -1.2585975 -25.274674 -13.733873 -407.34782 0 1033700 -407.34783 -407.34783 -0.19527083 -0.75479778 -0.78570609 0.95469137 -407.34783 0 1033800 -407.34783 -407.34783 0.0065716462 0.045848384 -0.063994394 0.037860949 -407.34783 0 1033900 -407.34783 -407.34783 0.009136153 0.067981665 -0.0335474 -0.007025806 -407.34783 0 1034000 -407.34783 -407.34783 0.00043092294 0.00088550587 0.0029610366 -0.0025537736 -407.34783 0 1034100 -407.34783 -407.34783 2.76728e-05 1.6450907e-05 0.00020765161 -0.00014108412 -407.34783 0 1034200 -407.34783 -407.34783 1.7188179e-06 -8.3555038e-07 4.5562182e-06 1.4357858e-06 -407.34783 0 1034300 -407.34783 -407.34783 6.4353444e-08 5.9458242e-07 9.775107e-08 -4.9927316e-07 -407.34783 0 1034372 -407.34783 -407.34783 -2.7663669e-09 -5.2857612e-09 -2.7584809e-09 -2.5485851e-10 -407.34783 0 Loop time of 0.346601 on 1 procs for 834 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.347118041 -407.347828358 -407.347828358 Force two-norm initial, final = 1.28099 7.5703e-12 Force max component initial, final = 1.23154 4.53542e-12 Final line search alpha, max atom move = 1 4.53542e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2795 | 0.2795 | 0.2795 | 0.0 | 80.64 Neigh | 0.0098073 | 0.0098073 | 0.0098073 | 0.0 | 2.83 Comm | 0.014212 | 0.014212 | 0.014212 | 0.0 | 4.10 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.17 Other | | 0.04237 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1034372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034372 -407.23514 -407.23514 -376.89213 -1160.4624 -316.05899 345.84505 -407.23514 0 1034400 -407.23609 -407.23609 -16.336105 -10.050251 -14.826243 -24.131821 -407.23609 0 1034500 -407.23615 -407.23615 0.73774283 0.92131259 0.14573148 1.1461844 -407.23615 0 1034600 -407.23615 -407.23615 -0.89219707 -2.0123898 -0.022537926 -0.64166348 -407.23615 0 1034700 -407.23615 -407.23615 -0.088399218 0.17249711 -0.72692534 0.28923057 -407.23615 0 1034800 -407.23615 -407.23615 -0.18112554 0.18618833 -0.12460118 -0.60496377 -407.23615 0 1034900 -407.23615 -407.23615 0.060110495 0.093655283 -0.063817555 0.15049376 -407.23615 0 1035000 -407.23615 -407.23615 0.016031849 0.014752807 0.009503991 0.023838748 -407.23615 0 1035100 -407.23615 -407.23615 -0.0013285334 -0.0010298013 -0.0064253765 0.0034695775 -407.23615 0 1035118 -407.23615 -407.23615 -0.0082759459 -0.0051728245 -0.0027821438 -0.016872869 -407.23615 0 Loop time of 0.326201 on 1 procs for 746 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.23514464 -407.236154542 -407.236154542 Force two-norm initial, final = 1.07844 1.55885e-05 Force max component initial, final = 0.994975 1.44591e-05 Final line search alpha, max atom move = 1 1.44591e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25712 | 0.25712 | 0.25712 | 0.0 | 78.82 Neigh | 0.016086 | 0.016086 | 0.016086 | 0.0 | 4.93 Comm | 0.013475 | 0.013475 | 0.013475 | 0.0 | 4.13 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.04 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.16 Other | | 0.03887 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035118 -407.13507 -407.13507 -167.36372 -797.72815 -217.61551 513.25251 -407.13507 0 1035200 -407.13645 -407.13645 -4.7514267 6.0577167 -16.573104 -3.7388928 -407.13645 0 1035300 -407.13647 -407.13647 4.4936174 5.6617065 -0.58485516 8.404001 -407.13647 0 1035400 -407.13647 -407.13647 0.49579777 0.20385393 0.93384918 0.34969019 -407.13647 0 1035500 -407.13647 -407.13647 0.32065295 0.51335464 -0.38681286 0.83541707 -407.13647 0 1035600 -407.13647 -407.13647 0.092040442 0.12553978 0.035786487 0.11479506 -407.13647 0 1035700 -407.13647 -407.13647 0.053711676 0.016367481 0.005074407 0.13969314 -407.13647 0 1035800 -407.13647 -407.13647 0.11860656 0.17700293 0.11727017 0.06154658 -407.13647 0 1035817 -407.13647 -407.13647 -0.015515276 -0.017595141 -0.034912469 0.0059617821 -407.13647 0 Loop time of 0.302147 on 1 procs for 699 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.135073388 -407.136469525 -407.136469525 Force two-norm initial, final = 0.846556 6.42715e-05 Force max component initial, final = 0.68382 2.99239e-05 Final line search alpha, max atom move = 1 2.99239e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24211 | 0.24211 | 0.24211 | 0.0 | 80.13 Neigh | 0.011766 | 0.011766 | 0.011766 | 0.0 | 3.89 Comm | 0.012375 | 0.012375 | 0.012375 | 0.0 | 4.10 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.04 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.18 Other | | 0.03523 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035817 -407.0492 -407.0492 -52.359658 -584.60906 -147.88811 575.4182 -407.0492 0 1035900 -407.05072 -407.05072 -3.3242589 -3.6169577 1.0197092 -7.3755281 -407.05072 0 1036000 -407.05074 -407.05074 -0.0047662434 0.23031799 -0.29511526 0.050498533 -407.05074 0 1036100 -407.05074 -407.05074 0.45462347 0.52428354 0.76220463 0.077382244 -407.05074 0 1036200 -407.05074 -407.05074 -0.19243506 0.45522439 -0.077860748 -0.95466882 -407.05074 0 1036300 -407.05074 -407.05074 -0.059244224 0.018601227 -0.17704896 -0.019284936 -407.05074 0 1036400 -407.05074 -407.05074 0.020198543 -0.011938865 0.026672983 0.045861512 -407.05074 0 1036500 -407.05074 -407.05074 0.018751768 0.014006745 0.018022008 0.02422655 -407.05074 0 1036579 -407.05074 -407.05074 -0.0018035844 -0.001698732 -0.0014641268 -0.0022478945 -407.05074 0 Loop time of 0.325091 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.049198793 -407.050738436 -407.050738436 Force two-norm initial, final = 0.730932 3.43243e-06 Force max component initial, final = 0.501106 1.92632e-06 Final line search alpha, max atom move = 1 1.92632e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26136 | 0.26136 | 0.26136 | 0.0 | 80.40 Neigh | 0.011232 | 0.011232 | 0.011232 | 0.0 | 3.46 Comm | 0.013083 | 0.013083 | 0.013083 | 0.0 | 4.02 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.18 Other | | 0.03874 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036579 -406.97933 -406.97933 9.1726267 -418.19644 -104.43346 550.14777 -406.97933 0 1036600 -406.98055 -406.98055 9.4214315 5.1477194 11.955891 11.160684 -406.98055 0 1036700 -406.98069 -406.98069 -2.8767664 0.37006106 -5.8113834 -3.188977 -406.98069 0 1036800 -406.9807 -406.9807 -0.23358121 -0.71418466 -0.91056515 0.92400617 -406.9807 0 1036900 -406.9807 -406.9807 -0.31006083 -0.41230227 -0.59467108 0.076790863 -406.9807 0 1037000 -406.9807 -406.9807 -0.010685304 -0.14987311 0.12461472 -0.0067975263 -406.9807 0 1037100 -406.9807 -406.9807 -0.00018323034 0.0044961519 -0.002987352 -0.0020584909 -406.9807 0 1037200 -406.9807 -406.9807 -2.974208e-06 2.2281255e-06 -2.5757007e-07 -1.0893179e-05 -406.9807 0 1037300 -406.9807 -406.9807 -8.4431215e-09 8.9814606e-08 1.4578408e-07 -2.6092805e-07 -406.9807 0 1037400 -406.9807 -406.9807 -1.2697477e-08 1.0447313e-08 -1.2818443e-08 -3.5721301e-08 -406.9807 0 1037417 -406.9807 -406.9807 1.9101755e-08 1.5935571e-08 6.7790832e-08 -2.6421137e-08 -406.9807 0 Loop time of 0.407107 on 1 procs for 838 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.979334963 -406.980704153 -406.980704153 Force two-norm initial, final = 0.616837 6.42425e-11 Force max component initial, final = 0.471584 5.81125e-11 Final line search alpha, max atom move = 1 5.81125e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32044 | 0.32044 | 0.32044 | 0.0 | 78.71 Neigh | 0.019689 | 0.019689 | 0.019689 | 0.0 | 4.84 Comm | 0.016583 | 0.016583 | 0.016583 | 0.0 | 4.07 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.04 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.17 Other | | 0.04953 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037417 -406.92744 -406.92744 51.803112 -263.98851 -66.51138 485.90923 -406.92744 0 1037500 -406.92847 -406.92847 -2.3982735 -30.596453 10.02803 13.373603 -406.92847 0 1037600 -406.9285 -406.9285 3.3496201 3.4567964 4.6097639 1.9823002 -406.9285 0 1037700 -406.9285 -406.9285 0.35968961 0.43571754 0.48295339 0.1603979 -406.9285 0 1037800 -406.9285 -406.9285 0.60137895 1.1112077 1.175802 -0.4828729 -406.9285 0 1037900 -406.9285 -406.9285 0.079080042 0.074063131 0.059735675 0.10344132 -406.9285 0 1038000 -406.9285 -406.9285 -0.00026140652 -0.0011183975 -0.00020862772 0.0005428057 -406.9285 0 1038100 -406.9285 -406.9285 -9.106653e-06 -7.0580315e-06 6.7753609e-06 -2.7037288e-05 -406.9285 0 1038200 -406.9285 -406.9285 -2.5356584e-07 -2.5908939e-07 -3.500168e-07 -1.5159132e-07 -406.9285 0 1038256 -406.9285 -406.9285 7.1462328e-09 6.7108586e-09 2.9933901e-08 -1.5206061e-08 -406.9285 0 Loop time of 0.37931 on 1 procs for 839 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 = -406.92744136 -406.928495799 -406.928495799 Force two-norm initial, final = 0.494744 2.947e-11 Force max component initial, final = 0.416552 2.56632e-11 Final line search alpha, max atom move = 1 2.56632e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2989 | 0.2989 | 0.2989 | 0.0 | 78.80 Neigh | 0.019091 | 0.019091 | 0.019091 | 0.0 | 5.03 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 4.21 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.04 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.16 Other | | 0.0446 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038256 -406.89414 -406.89414 61.623958 -141.92231 -37.023247 363.81743 -406.89414 0 1038300 -406.89472 -406.89472 -2.0286752 6.2020935 -20.223314 7.9351947 -406.89472 0 1038400 -406.89475 -406.89475 -0.19439438 0.42601955 -0.064238655 -0.94496403 -406.89475 0 1038500 -406.89475 -406.89475 0.24853943 0.067163896 0.1562563 0.52219808 -406.89475 0 1038600 -406.89475 -406.89475 0.094630284 0.025286952 0.12968187 0.12892203 -406.89475 0 1038700 -406.89475 -406.89475 -0.4430511 -0.65247584 -0.75083943 0.074161989 -406.89475 0 1038800 -406.89475 -406.89475 -0.14470854 -0.29999694 -0.1541185 0.019989802 -406.89475 0 1038900 -406.89475 -406.89475 -0.11705805 -0.21878408 -0.094615533 -0.037774546 -406.89475 0 1039000 -406.89475 -406.89475 -0.0051451906 0.021095008 0.068249909 -0.10478049 -406.89475 0 1039100 -406.89475 -406.89475 -0.0014521798 -0.0011764264 -0.0015306555 -0.0016494575 -406.89475 0 1039200 -406.89475 -406.89475 -2.7105322e-06 1.0282362e-05 -1.3057479e-05 -5.3564803e-06 -406.89475 0 1039300 -406.89475 -406.89475 -3.7061835e-08 -6.7632573e-08 -3.9858773e-08 -3.6941578e-09 -406.89475 0 1039400 -406.89475 -406.89475 2.7964513e-09 1.0684865e-08 -4.7061174e-09 2.4106061e-09 -406.89475 0 1039405 -406.89475 -406.89475 2.9103215e-10 -5.306925e-08 -3.1113832e-08 8.5056179e-08 -406.89475 0 Loop time of 0.504501 on 1 procs for 1149 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.894140113 -406.894753748 -406.894753748 Force two-norm initial, final = 0.350667 9.09141e-11 Force max component initial, final = 0.311918 7.29183e-11 Final line search alpha, max atom move = 1 7.29183e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4073 | 0.4073 | 0.4073 | 0.0 | 80.73 Neigh | 0.015045 | 0.015045 | 0.015045 | 0.0 | 2.98 Comm | 0.020125 | 0.020125 | 0.020125 | 0.0 | 3.99 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.05 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.18 Other | | 0.06088 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039405 -406.87804 -406.87804 39.604911 -60.313056 -15.16348 194.29127 -406.87804 0 1039500 -406.87824 -406.87824 -0.74930926 -1.5340204 -2.84662 2.1327127 -406.87824 0 1039600 -406.87824 -406.87824 -0.13772793 -0.4936848 -0.27678082 0.35728184 -406.87824 0 1039700 -406.87824 -406.87824 -0.077341384 -0.079685507 -0.42564584 0.2733072 -406.87824 0 1039800 -406.87824 -406.87824 -0.01800824 -0.013131097 0.012134431 -0.053028055 -406.87824 0 1039900 -406.87824 -406.87824 -0.00087989226 0.00042678521 -0.00090363947 -0.0021628225 -406.87824 0 1040000 -406.87824 -406.87824 -4.5183048e-05 -0.00015826222 0.0001503802 -0.00012766712 -406.87824 0 1040100 -406.87824 -406.87824 -4.9044334e-06 -6.3630057e-06 -2.3262886e-05 1.4912591e-05 -406.87824 0 1040112 -406.87824 -406.87824 4.4416055e-07 -1.9053108e-06 3.9108547e-06 -6.7306233e-07 -406.87824 0 Loop time of 0.302516 on 1 procs for 707 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.878041777 -406.878243244 -406.878243244 Force two-norm initial, final = 0.18401 6.69902e-09 Force max component initial, final = 0.16659 3.35341e-09 Final line search alpha, max atom move = 1 3.35341e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24386 | 0.24386 | 0.24386 | 0.0 | 80.61 Neigh | 0.0097775 | 0.0097775 | 0.0097775 | 0.0 | 3.23 Comm | 0.01222 | 0.01222 | 0.01222 | 0.0 | 4.04 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.17 Other | | 0.03603 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040112 -406.87738 -406.87738 2.5076693 -2.5716997 -0.48330592 10.578013 -406.87738 0 1040200 -406.87743 -406.87743 0.011907425 -0.21498439 1.7802342 -1.5295275 -406.87743 0 1040300 -406.87743 -406.87743 -0.96956779 -0.02821967 -2.1712729 -0.70921083 -406.87743 0 1040400 -406.87743 -406.87743 -0.21627455 -0.15792269 -0.044681292 -0.44621968 -406.87743 0 1040500 -406.87743 -406.87743 0.017565244 0.064971099 0.034984056 -0.047259423 -406.87743 0 1040600 -406.87743 -406.87743 0.14077765 0.037616159 0.21404655 0.17067023 -406.87743 0 1040700 -406.87743 -406.87743 0.037556848 0.018088108 0.057797693 0.036784743 -406.87743 0 1040800 -406.87743 -406.87743 0.0045626011 0.0019701803 0.0065831771 0.0051344459 -406.87743 0 1040900 -406.87743 -406.87743 -0.00026268026 -0.00044166249 -0.00049303854 0.00014666025 -406.87743 0 1040965 -406.87743 -406.87743 0.00054567927 0.00050355241 0.00053421061 0.0005992748 -406.87743 0 Loop time of 0.362135 on 1 procs for 853 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.877378243 -406.877428934 -406.877428934 Force two-norm initial, final = 0.0301082 9.0389e-07 Force max component initial, final = 0.0110596 5.13857e-07 Final line search alpha, max atom move = 1 5.13857e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2978 | 0.2978 | 0.2978 | 0.0 | 82.23 Neigh | 0.0063949 | 0.0063949 | 0.0063949 | 0.0 | 1.77 Comm | 0.014127 | 0.014127 | 0.014127 | 0.0 | 3.90 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.16 Other | | 0.04311 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040965 -406.89205 -406.89205 -33.486959 54.797103 14.779562 -170.03754 -406.89205 0 1041000 -406.89221 -406.89221 11.118957 21.120216 1.0126448 11.224011 -406.89221 0 1041100 -406.89222 -406.89222 -0.74302907 -0.59164393 -0.8493732 -0.78807009 -406.89222 0 1041200 -406.89222 -406.89222 1.1667382 0.022426892 1.7542416 1.7235461 -406.89222 0 1041300 -406.89222 -406.89222 0.33319276 0.56386857 0.27621783 0.15949187 -406.89222 0 1041400 -406.89222 -406.89222 -0.2710743 -0.40248625 0.071268987 -0.48200565 -406.89222 0 1041500 -406.89222 -406.89222 -0.44378526 -0.58496466 -0.77166104 0.025269919 -406.89222 0 1041600 -406.89222 -406.89222 -0.20382944 -0.19862122 -0.44836098 0.035493882 -406.89222 0 1041700 -406.89222 -406.89222 -0.1195236 0.048611298 -0.46423056 0.057048473 -406.89222 0 1041800 -406.89222 -406.89222 0.00065544979 -0.0017118256 0.001704616 0.0019735589 -406.89222 0 1041900 -406.89222 -406.89222 9.3444743e-07 1.3481052e-05 3.3270806e-06 -1.400479e-05 -406.89222 0 1041983 -406.89222 -406.89222 -1.1617457e-06 -1.6475814e-06 -9.7778223e-07 -8.5987345e-07 -406.89222 0 Loop time of 0.506793 on 1 procs for 1018 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.892053384 -406.892220296 -406.892220296 Force two-norm initial, final = 0.161926 2.23962e-09 Force max component initial, final = 0.145802 1.41265e-09 Final line search alpha, max atom move = 1 1.41265e-09 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41553 | 0.41553 | 0.41553 | 0.0 | 81.99 Neigh | 0.0075908 | 0.0075908 | 0.0075908 | 0.0 | 1.50 Comm | 0.019843 | 0.019843 | 0.019843 | 0.0 | 3.92 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.04 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.17 Other | | 0.06277 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1041983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041983 -406.92351 -406.92351 -54.373408 133.1811 37.555434 -333.85676 -406.92351 0 1042000 -406.92397 -406.92397 -11.554358 -13.862357 -12.653854 -8.1468628 -406.92397 0 1042100 -406.92405 -406.92405 -0.40388108 1.8983404 -3.3184668 0.20848313 -406.92405 0 1042200 -406.92405 -406.92405 -1.2452651 -2.2588824 1.3179003 -2.7948133 -406.92405 0 1042300 -406.92405 -406.92405 -0.16773231 -0.2513511 -0.10798918 -0.14385665 -406.92405 0 1042400 -406.92405 -406.92405 0.064138734 0.096970815 0.079307269 0.016138118 -406.92405 0 1042500 -406.92405 -406.92405 0.081032283 0.02220666 0.14055854 0.080331646 -406.92405 0 1042600 -406.92405 -406.92405 0.064304372 -0.046636634 0.1328719 0.10667785 -406.92405 0 1042700 -406.92405 -406.92405 0.0064598635 0.0031568388 0.01688081 -0.00065805835 -406.92405 0 1042800 -406.92405 -406.92405 0.00013588198 0.00024618906 0.0001415307 1.992618e-05 -406.92405 0 1042841 -406.92405 -406.92405 -3.4949286e-05 -3.2773879e-05 -5.6541552e-05 -1.5532426e-05 -406.92405 0 Loop time of 0.416261 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.923506141 -406.924050373 -406.924050373 Force two-norm initial, final = 0.32295 5.88824e-08 Force max component initial, final = 0.286259 4.84767e-08 Final line search alpha, max atom move = 1 4.84767e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33666 | 0.33666 | 0.33666 | 0.0 | 80.88 Neigh | 0.010458 | 0.010458 | 0.010458 | 0.0 | 2.51 Comm | 0.016534 | 0.016534 | 0.016534 | 0.0 | 3.97 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.04 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.20 Other | | 0.05164 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042841 -406.97332 -406.97332 -48.302384 246.07089 66.66301 -457.64105 -406.97332 0 1042900 -406.97427 -406.97427 11.720682 29.611766 -8.4886209 14.0389 -406.97427 0 1043000 -406.97431 -406.97431 -0.53978007 -0.59305299 -0.74499872 -0.2812885 -406.97431 0 1043100 -406.97431 -406.97431 -0.1962154 0.51584471 0.34554266 -1.4500336 -406.97431 0 1043200 -406.97431 -406.97431 0.17132685 0.18392492 0.14914129 0.18091433 -406.97431 0 1043300 -406.97431 -406.97431 0.081867392 0.075241642 0.13513323 0.035227302 -406.97431 0 1043400 -406.97431 -406.97431 0.081995457 0.23424386 0.032081005 -0.020338494 -406.97431 0 1043500 -406.97431 -406.97431 0.010832176 -0.0036420418 0.023646636 0.012491935 -406.97431 0 1043600 -406.97431 -406.97431 -0.00080132328 -0.0013366527 -0.0066641369 0.0055968197 -406.97431 0 1043700 -406.97431 -406.97431 -0.00020720745 -0.0020571613 5.8991386e-05 0.0013765476 -406.97431 0 1043800 -406.97431 -406.97431 -3.3795341e-06 -1.5156478e-08 -1.1034381e-05 9.1093482e-07 -406.97431 0 1043823 -406.97431 -406.97431 4.6150989e-06 -1.0095004e-05 1.0008443e-05 1.3931857e-05 -406.97431 0 Loop time of 0.448031 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.973323551 -406.974305936 -406.974305936 Force two-norm initial, final = 0.465315 1.82559e-08 Force max component initial, final = 0.392361 1.19458e-08 Final line search alpha, max atom move = 1 1.19458e-08 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36252 | 0.36252 | 0.36252 | 0.0 | 80.91 Neigh | 0.013709 | 0.013709 | 0.013709 | 0.0 | 3.06 Comm | 0.017642 | 0.017642 | 0.017642 | 0.0 | 3.94 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.04 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.18 Other | | 0.05318 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043823 -407.04125 -407.04125 -10.288764 391.66737 103.42134 -525.95501 -407.04125 0 1043900 -407.04253 -407.04253 5.8261459 -12.363805 0.45061262 29.39163 -407.04253 0 1044000 -407.04256 -407.04256 2.290607 3.9414693 2.5125417 0.41781007 -407.04256 0 1044100 -407.04256 -407.04256 -0.081084143 0.10194349 -0.3774686 0.03227268 -407.04256 0 1044200 -407.04256 -407.04256 -0.030113762 -0.0024248656 -0.038087053 -0.049829368 -407.04256 0 1044300 -407.04256 -407.04256 0.03831728 0.036185517 0.023197611 0.055568711 -407.04256 0 1044400 -407.04256 -407.04256 0.0022592189 0.0040620041 0.0025463155 0.00016933706 -407.04256 0 1044441 -407.04256 -407.04256 6.0661706e-05 -2.1648581e-05 0.00020581026 -2.1765626e-06 -407.04256 0 Loop time of 0.314116 on 1 procs for 618 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.041253492 -407.042562128 -407.042562128 Force two-norm initial, final = 0.585972 5.4169e-07 Force max component initial, final = 0.450886 1.76427e-07 Final line search alpha, max atom move = 1 1.76427e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24626 | 0.24626 | 0.24626 | 0.0 | 78.40 Neigh | 0.015903 | 0.015903 | 0.015903 | 0.0 | 5.06 Comm | 0.012882 | 0.012882 | 0.012882 | 0.0 | 4.10 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.18 Other | | 0.03839 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044441 -407.12529 -407.12529 54.118386 560.38713 146.82275 -544.85472 -407.12529 0 1044500 -407.12668 -407.12668 -5.2512782 -37.260023 10.40407 11.102118 -407.12668 0 1044600 -407.12675 -407.12675 0.21757597 0.90209943 0.72811477 -0.97748629 -407.12675 0 1044700 -407.12675 -407.12675 -0.49477287 0.32376312 -0.81734198 -0.99073974 -407.12675 0 1044800 -407.12675 -407.12675 0.062628805 0.039598484 0.059284114 0.089003816 -407.12675 0 1044900 -407.12675 -407.12675 -0.039186775 0.013221817 -0.15320809 0.022425953 -407.12675 0 1045000 -407.12675 -407.12675 0.039067508 0.040134512 0.064976399 0.012091613 -407.12675 0 1045100 -407.12675 -407.12675 0.0022873288 0.027407716 0.0016256895 -0.022171419 -407.12675 0 1045200 -407.12675 -407.12675 -6.1955464e-06 -0.00049515792 0.00054882478 -7.2253499e-05 -407.12675 0 1045218 -407.12675 -407.12675 -6.0459989e-05 0.00016776618 2.0801127e-05 -0.00036994728 -407.12675 0 Loop time of 0.399514 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.125288223 -407.126748123 -407.126748123 Force two-norm initial, final = 0.696974 3.497e-07 Force max component initial, final = 0.480364 3.17198e-07 Final line search alpha, max atom move = 1 3.17198e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31999 | 0.31999 | 0.31999 | 0.0 | 80.09 Neigh | 0.012415 | 0.012415 | 0.012415 | 0.0 | 3.11 Comm | 0.015912 | 0.015912 | 0.015912 | 0.0 | 3.98 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.04 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.20 Other | | 0.05025 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045218 -407.2237 -407.2237 156.31178 768.64546 209.32164 -509.03178 -407.2237 0 1045300 -407.22506 -407.22506 -1.3100455 -22.656384 14.567492 4.158755 -407.22506 0 1045400 -407.22508 -407.22508 0.86633396 3.0319203 6.8430104 -7.2759288 -407.22508 0 1045500 -407.22508 -407.22508 0.15347706 0.35681435 0.25642218 -0.15280535 -407.22508 0 1045600 -407.22508 -407.22508 -0.029023689 -0.017375077 -0.013973267 -0.055722722 -407.22508 0 1045700 -407.22508 -407.22508 0.0099586341 -0.031295934 0.027634937 0.0335369 -407.22508 0 1045800 -407.22508 -407.22508 0.00037401606 0.00025201108 0.00043361167 0.00043642542 -407.22508 0 1045900 -407.22508 -407.22508 1.1960971e-09 2.2292326e-09 -1.4005365e-09 2.7595951e-09 -407.22508 0 1045911 -407.22508 -407.22508 -2.3753025e-08 -5.0300229e-09 -2.1059596e-08 -4.5169457e-08 -407.22508 0 Loop time of 0.349659 on 1 procs for 693 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.223696786 -407.225081499 -407.225081499 Force two-norm initial, final = 0.821822 4.45227e-11 Force max component initial, final = 0.658858 3.87313e-11 Final line search alpha, max atom move = 1 3.87313e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27395 | 0.27395 | 0.27395 | 0.0 | 78.35 Neigh | 0.016945 | 0.016945 | 0.016945 | 0.0 | 4.85 Comm | 0.014788 | 0.014788 | 0.014788 | 0.0 | 4.23 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.04 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.18 Other | | 0.0432 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045911 -407.33483 -407.33483 345.57763 1115.5201 301.73382 -380.52098 -407.33483 0 1046000 -407.33586 -407.33586 -1.5523034 0.016475739 -5.0853135 0.41192746 -407.33586 0 1046100 -407.33586 -407.33586 0.097664719 -4.5357746 0.68139363 4.1473752 -407.33586 0 1046200 -407.33586 -407.33586 0.12166572 0.059668952 0.059486795 0.24584141 -407.33586 0 1046300 -407.33586 -407.33586 -0.00013410564 0.00041662572 0.0014144194 -0.002233362 -407.33586 0 1046400 -407.33586 -407.33586 6.2370725e-06 2.904333e-05 -3.6038975e-05 2.5706863e-05 -407.33586 0 1046500 -407.33586 -407.33586 8.7432691e-08 7.3254757e-07 6.3805072e-08 -5.3405457e-07 -407.33586 0 1046600 -407.33586 -407.33586 4.4414832e-08 6.4591881e-08 3.8497729e-08 3.0154886e-08 -407.33586 0 1046700 -407.33586 -407.33586 -4.5476216e-10 -2.2222566e-09 1.297258e-09 -4.3928783e-10 -407.33586 0 1046747 -407.33586 -407.33586 3.1733373e-10 5.9840515e-10 6.9654128e-10 -3.4294525e-10 -407.33586 0 Loop time of 0.409243 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.33483211 -407.335863811 -407.335863811 Force two-norm initial, final = 1.04826 1.29906e-12 Force max component initial, final = 0.956224 5.97237e-13 Final line search alpha, max atom move = 1 5.97237e-13 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32284 | 0.32284 | 0.32284 | 0.0 | 78.89 Neigh | 0.016666 | 0.016666 | 0.016666 | 0.0 | 4.07 Comm | 0.016999 | 0.016999 | 0.016999 | 0.0 | 4.15 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.04 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.17 Other | | 0.05188 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046747 -407.45337 -407.45337 500.85789 1410.1773 355.01623 -262.61991 -407.45337 0 1046800 -407.45415 -407.45415 -3.5915077 -0.97611048 -1.1895981 -8.6088146 -407.45415 0 1046900 -407.45417 -407.45417 0.099507363 -1.6925396 0.399701 1.5913607 -407.45417 0 1047000 -407.45417 -407.45417 0.14587264 -0.68790663 1.1076139 0.01791069 -407.45417 0 1047100 -407.45417 -407.45417 -0.01373841 -0.046964013 0.064970488 -0.059221705 -407.45417 0 1047200 -407.45417 -407.45417 -0.10503615 -0.020955312 -0.053865299 -0.24028782 -407.45417 0 1047260 -407.45417 -407.45417 -0.020465198 -0.02904058 -0.027467544 -0.0048874692 -407.45417 0 Loop time of 0.249964 on 1 procs for 513 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.453370553 -407.454168031 -407.454168031 Force two-norm initial, final = 1.26894 4.76746e-05 Force max component initial, final = 1.20903 2.48875e-05 Final line search alpha, max atom move = 1 2.48875e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19154 | 0.19154 | 0.19154 | 0.0 | 76.63 Neigh | 0.01724 | 0.01724 | 0.01724 | 0.0 | 6.90 Comm | 0.010561 | 0.010561 | 0.010561 | 0.0 | 4.23 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.17 Other | | 0.0301 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047260 -407.5655 -407.5655 492.46893 1399.8884 315.48067 -237.96225 -407.5655 0 1047300 -407.56621 -407.56621 36.505211 30.754395 27.202936 51.558301 -407.56621 0 1047400 -407.56623 -407.56623 -1.2226834 0.84182873 0.51988046 -5.0297594 -407.56623 0 1047500 -407.56623 -407.56623 0.45409491 0.28382891 0.97426915 0.10418668 -407.56623 0 1047600 -407.56623 -407.56623 0.05470988 0.10964499 0.056088781 -0.0016041285 -407.56623 0 1047700 -407.56623 -407.56623 -0.0025423282 -0.00094659607 -0.0047582367 -0.0019221519 -407.56623 0 1047800 -407.56623 -407.56623 -2.1121099e-06 -2.2834451e-06 -6.3974503e-06 2.3445656e-06 -407.56623 0 1047808 -407.56623 -407.56623 -5.2872084e-07 2.5527806e-06 -2.7198389e-06 -1.4191042e-06 -407.56623 0 Loop time of 0.291682 on 1 procs for 548 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.565498617 -407.56622669 -407.56622669 Force two-norm initial, final = 1.24908 4.71341e-09 Force max component initial, final = 1.2006 2.33373e-09 Final line search alpha, max atom move = 1 2.33373e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21987 | 0.21987 | 0.21987 | 0.0 | 75.38 Neigh | 0.023424 | 0.023424 | 0.023424 | 0.0 | 8.03 Comm | 0.012529 | 0.012529 | 0.012529 | 0.0 | 4.30 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.04 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.17 Other | | 0.03523 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 76 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047808 -407.65352 -407.65352 338.90009 1014.4284 278.89243 -276.62054 -407.65352 0 1047900 -407.65413 -407.65413 -16.199259 -21.924196 -5.0485344 -21.625047 -407.65413 0 1048000 -407.65413 -407.65413 0.0015338438 0.051533849 -0.0020176945 -0.044914623 -407.65413 0 1048100 -407.65413 -407.65413 0.033770908 -0.020836805 0.033373534 0.088775997 -407.65413 0 1048200 -407.65413 -407.65413 -0.00053686806 -0.00050671605 -0.00047861942 -0.0006252687 -407.65413 0 1048300 -407.65413 -407.65413 -1.5390994e-06 -1.193714e-06 -1.2431905e-06 -2.1803938e-06 -407.65413 0 1048400 -407.65413 -407.65413 -5.2246252e-10 -1.469989e-08 1.3115819e-08 1.6683691e-11 -407.65413 0 Loop time of 0.317882 on 1 procs for 592 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.653517691 -407.654133771 -407.654133771 Force two-norm initial, final = 0.935988 1.70401e-11 Force max component initial, final = 0.870305 1.26071e-11 Final line search alpha, max atom move = 1 1.26071e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24947 | 0.24947 | 0.24947 | 0.0 | 78.48 Neigh | 0.013138 | 0.013138 | 0.013138 | 0.0 | 4.13 Comm | 0.012987 | 0.012987 | 0.012987 | 0.0 | 4.09 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.19 Other | | 0.04158 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 1048400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048400 -407.71794 -407.71794 108.19911 347.58975 340.33804 -363.33046 -407.71794 0 1048500 -407.71874 -407.71874 7.523592 11.47914 3.9625046 7.1291313 -407.71874 0 1048600 -407.71875 -407.71875 0.7329954 0.31983945 1.2599301 0.61921666 -407.71875 0 1048700 -407.71875 -407.71875 -0.13270025 0.17839305 -0.16891189 -0.40758192 -407.71875 0 1048800 -407.71875 -407.71875 -0.014777386 -0.085741354 0.17679274 -0.13538354 -407.71875 0 1048900 -407.71875 -407.71875 -0.012689867 -0.0086955851 -0.0037526961 -0.025621319 -407.71875 0 1049000 -407.71875 -407.71875 -0.00012581458 -0.00022935477 0.00073564152 -0.0008837305 -407.71875 0 1049100 -407.71875 -407.71875 -1.2701613e-05 -4.837343e-05 -2.9068718e-06 1.3175465e-05 -407.71875 0 1049101 -407.71875 -407.71875 0.00013332538 0.00016294032 2.4626229e-05 0.0002124096 -407.71875 0 Loop time of 0.434798 on 1 procs for 701 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.717943644 -407.718749415 -407.718749415 Force two-norm initial, final = 0.529961 2.39888e-07 Force max component initial, final = 0.311783 1.82327e-07 Final line search alpha, max atom move = 1 1.82327e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35433 | 0.35433 | 0.35433 | 0.0 | 81.49 Neigh | 0.018112 | 0.018112 | 0.018112 | 0.0 | 4.17 Comm | 0.01513 | 0.01513 | 0.01513 | 0.0 | 3.48 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.15 Other | | 0.04643 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049101 -407.77517 -407.77517 -177.0886 -454.41152 438.43272 -515.28699 -407.77517 0 1049200 -407.77674 -407.77674 5.0461636 7.1270489 4.039606 3.9718359 -407.77674 0 1049300 -407.77676 -407.77676 3.5142074 2.9701776 4.379688 3.1927567 -407.77676 0 1049400 -407.77677 -407.77677 -0.18731241 -0.16974123 -0.17101254 -0.22118347 -407.77677 0 1049500 -407.77677 -407.77677 0.092417824 0.11321994 0.089622437 0.074411092 -407.77677 0 1049600 -407.77677 -407.77677 -0.0022253353 -0.0026660231 -0.0014581283 -0.0025518546 -407.77677 0 1049605 -407.77677 -407.77677 0.0002511078 -0.0016395723 0.0012547795 0.0011381163 -407.77677 0 Loop time of 0.30736 on 1 procs for 504 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.775172458 -407.77676547 -407.77676547 Force two-norm initial, final = 0.712403 2.02845e-06 Force max component initial, final = 0.442201 1.40726e-06 Final line search alpha, max atom move = 1 1.40726e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23296 | 0.23296 | 0.23296 | 0.0 | 75.79 Neigh | 0.022238 | 0.022238 | 0.022238 | 0.0 | 7.24 Comm | 0.0129 | 0.0129 | 0.0129 | 0.0 | 4.20 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.17 Other | | 0.03864 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049605 -407.82853 -407.82853 -384.13542 -1077.734 513.17315 -587.84543 -407.82853 0 1049700 -407.83064 -407.83064 -0.90296548 -25.090918 9.8032907 12.578731 -407.83064 0 1049800 -407.83065 -407.83065 -0.81150866 -1.2022522 -1.112315 -0.11995876 -407.83065 0 1049900 -407.83065 -407.83065 0.099899366 0.40822697 0.10527782 -0.2138067 -407.83065 0 1050000 -407.83065 -407.83065 -0.047061644 -0.14561152 -0.010941584 0.015368172 -407.83065 0 1050100 -407.83065 -407.83065 0.0019606788 0.0019043529 0.0019226613 0.0020550221 -407.83065 0 1050137 -407.83065 -407.83065 0.00049361601 0.0025349651 -0.00071257811 -0.00034153894 -407.83065 0 Loop time of 0.274381 on 1 procs for 532 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 = -407.828526638 -407.830646117 -407.830646117 Force two-norm initial, final = 1.15161 2.30956e-06 Force max component initial, final = 0.924723 2.17593e-06 Final line search alpha, max atom move = 1 2.17593e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21262 | 0.21262 | 0.21262 | 0.0 | 77.49 Neigh | 0.016597 | 0.016597 | 0.016597 | 0.0 | 6.05 Comm | 0.011439 | 0.011439 | 0.011439 | 0.0 | 4.17 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.17 Other | | 0.03318 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050137 -407.86415 -407.86415 -331.1744 -1194.0908 585.31472 -384.7471 -407.86415 0 1050200 -407.86554 -407.86554 5.7915746 11.008538 9.7888134 -3.4226279 -407.86554 0 1050300 -407.86556 -407.86556 -3.7755405 -4.1429632 -5.2224776 -1.9611807 -407.86556 0 1050400 -407.86557 -407.86557 0.0057754873 -0.30774127 -0.63014278 0.95521051 -407.86557 0 1050500 -407.86557 -407.86557 -0.010742815 -0.015818363 -0.003051643 -0.01335844 -407.86557 0 1050547 -407.86557 -407.86557 0.00028236953 -0.002583897 -0.0010112885 0.004442294 -407.86557 0 Loop time of 0.190944 on 1 procs for 410 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.8641514 -407.865567347 -407.865567347 Force two-norm initial, final = 1.19268 4.70666e-06 Force max component initial, final = 1.02428 3.81012e-06 Final line search alpha, max atom move = 1 3.81012e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14578 | 0.14578 | 0.14578 | 0.0 | 76.35 Neigh | 0.014283 | 0.014283 | 0.014283 | 0.0 | 7.48 Comm | 0.0081496 | 0.0081496 | 0.0081496 | 0.0 | 4.27 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.17 Other | | 0.02234 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050547 -407.87135 -407.87135 -66.028714 -869.70508 668.18365 3.4352861 -407.87135 0 1050600 -407.87202 -407.87202 2.3598576 2.6237119 4.0656212 0.39023969 -407.87202 0 1050700 -407.87203 -407.87203 -0.31968391 -2.5729307 -1.8178463 3.4317253 -407.87203 0 1050800 -407.87203 -407.87203 -0.12357261 -0.24388299 -0.74214754 0.61531271 -407.87203 0 1050900 -407.87203 -407.87203 0.072561974 0.54490706 -0.44692809 0.11970695 -407.87203 0 1051000 -407.87203 -407.87203 0.01951709 -0.0097133061 -0.16854561 0.23681018 -407.87203 0 1051100 -407.87203 -407.87203 -0.084309633 -0.086775925 -0.037273993 -0.12887898 -407.87203 0 1051200 -407.87203 -407.87203 0.0024420255 0.012306413 0.044812271 -0.049792608 -407.87203 0 1051300 -407.87203 -407.87203 0.00011921982 0.00060169094 0.00064358046 -0.00088761193 -407.87203 0 1051400 -407.87203 -407.87203 8.4817664e-06 1.1940283e-05 4.8078579e-06 8.6971589e-06 -407.87203 0 1051412 -407.87203 -407.87203 2.6924418e-06 2.6787458e-06 5.461256e-06 -6.2676235e-08 -407.87203 0 Loop time of 0.353751 on 1 procs for 865 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.87134743 -407.872032612 -407.872032612 Force two-norm initial, final = 0.942889 5.77354e-09 Force max component initial, final = 0.745877 4.68076e-09 Final line search alpha, max atom move = 1 4.68076e-09 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28262 | 0.28262 | 0.28262 | 0.0 | 79.89 Neigh | 0.0081253 | 0.0081253 | 0.0081253 | 0.0 | 2.30 Comm | 0.015089 | 0.015089 | 0.015089 | 0.0 | 4.27 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.05 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.20 Other | | 0.04703 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051412 -407.8493 -407.8493 240.4349 -402.62038 743.94394 379.98114 -407.8493 0 1051500 -407.85058 -407.85058 -4.0014381 0.11709899 -6.3200693 -5.8013441 -407.85058 0 1051600 -407.85059 -407.85059 -0.78226785 5.0785405 0.076492713 -7.5018367 -407.85059 0 1051700 -407.85059 -407.85059 0.014147121 0.12548988 0.16765879 -0.2507073 -407.85059 0 1051800 -407.85059 -407.85059 -0.0010971541 -0.0029345934 -0.0013125412 0.0009556722 -407.85059 0 1051844 -407.85059 -407.85059 0.00072882779 0.0025654708 -0.0016652379 0.0012862505 -407.85059 0 Loop time of 0.195508 on 1 procs for 432 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.849299199 -407.850588142 -407.850588142 Force two-norm initial, final = 0.806038 3.28343e-06 Force max component initial, final = 0.63801 2.2016e-06 Final line search alpha, max atom move = 1 2.2016e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.147 | 0.147 | 0.147 | 0.0 | 75.19 Neigh | 0.015095 | 0.015095 | 0.015095 | 0.0 | 7.72 Comm | 0.0087471 | 0.0087471 | 0.0087471 | 0.0 | 4.47 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.04 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.20 Other | | 0.02421 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051844 -407.80431 -407.80431 486.35949 -28.113185 814.92232 672.26935 -407.80431 0 1051900 -407.80686 -407.80686 2.7293837 -1.9762367 5.7800385 4.3843493 -407.80686 0 1052000 -407.80695 -407.80695 -5.5033706 -6.4976387 -16.475402 6.4629291 -407.80695 0 1052100 -407.80695 -407.80695 -0.45799769 0.014026416 -0.13463446 -1.253385 -407.80695 0 1052200 -407.80695 -407.80695 -0.029827056 -0.047615049 -0.00086828708 -0.040997833 -407.80695 0 1052278 -407.80695 -407.80695 -0.00032713678 0.0011507736 0.00053248825 -0.0026646722 -407.80695 0 Loop time of 0.224716 on 1 procs for 434 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.804311696 -407.806950367 -407.806950367 Force two-norm initial, final = 0.927927 4.38437e-06 Force max component initial, final = 0.699017 2.28607e-06 Final line search alpha, max atom move = 1 2.28607e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16411 | 0.16411 | 0.16411 | 0.0 | 73.03 Neigh | 0.022457 | 0.022457 | 0.022457 | 0.0 | 9.99 Comm | 0.010208 | 0.010208 | 0.010208 | 0.0 | 4.54 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.03 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.18 Other | | 0.02746 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052278 -407.74585 -407.74585 507.99545 12.540468 770.41274 741.03313 -407.74585 0 1052300 -407.74853 -407.74853 -3.7361462 11.75261 -8.4472712 -14.513777 -407.74853 0 1052400 -407.74885 -407.74885 -11.767195 4.9921461 -12.66698 -27.626751 -407.74885 0 1052500 -407.74886 -407.74886 -0.57139219 -0.81481748 1.5545016 -2.4538607 -407.74886 0 1052600 -407.74886 -407.74886 0.01065755 0.043940585 0.06483019 -0.076798125 -407.74886 0 1052700 -407.74886 -407.74886 2.5611092e-05 5.9781531e-05 6.7424759e-05 -5.0373015e-05 -407.74886 0 1052769 -407.74886 -407.74886 -1.1961971e-07 -9.0179792e-08 -1.3961216e-07 -1.2906717e-07 -407.74886 0 Loop time of 0.236989 on 1 procs for 491 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.745846729 -407.748856426 -407.748856426 Force two-norm initial, final = 0.940824 1.95533e-10 Force max component initial, final = 0.661086 1.19801e-10 Final line search alpha, max atom move = 1 1.19801e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17889 | 0.17889 | 0.17889 | 0.0 | 75.48 Neigh | 0.017334 | 0.017334 | 0.017334 | 0.0 | 7.31 Comm | 0.010453 | 0.010453 | 0.010453 | 0.0 | 4.41 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.04 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.17 Other | | 0.02981 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052769 -407.68316 -407.68316 223.45301 -299.45921 462.23103 507.58722 -407.68316 0 1052800 -407.68472 -407.68472 0.536939 -0.66541863 -67.54705 69.823286 -407.68472 0 1052900 -407.68484 -407.68484 -2.5163364 -3.6019195 -0.40121633 -3.5458734 -407.68484 0 1053000 -407.68485 -407.68485 1.5557036 0.17547953 3.5629011 0.92873017 -407.68485 0 1053100 -407.68485 -407.68485 -0.28721058 -0.30058873 -0.32847132 -0.23257169 -407.68485 0 1053200 -407.68485 -407.68485 -0.18484188 -0.41753755 0.048833678 -0.18582178 -407.68485 0 1053300 -407.68485 -407.68485 -0.00064175336 -0.00086802239 7.1130697e-06 -0.0010643508 -407.68485 0 1053349 -407.68485 -407.68485 7.3879154e-05 0.00016996614 0.00013811328 -8.6441966e-05 -407.68485 0 Loop time of 0.252147 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.683163437 -407.684847142 -407.684847142 Force two-norm initial, final = 0.660547 3.94417e-07 Force max component initial, final = 0.435737 1.45981e-07 Final line search alpha, max atom move = 1 1.45981e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19177 | 0.19177 | 0.19177 | 0.0 | 76.06 Neigh | 0.017541 | 0.017541 | 0.017541 | 0.0 | 6.96 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 4.39 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.05 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.17 Other | | 0.03121 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053349 -407.62339 -407.62339 -167.36312 -642.95898 -3.0971605 143.96678 -407.62339 0 1053400 -407.6238 -407.6238 -1.5888609 0.30612496 -7.5796795 2.506972 -407.6238 0 1053500 -407.62381 -407.62381 4.9103378 5.9094723 2.6984913 6.1230498 -407.62381 0 1053600 -407.62382 -407.62382 -1.1606734 -1.7493504 -1.3613002 -0.37136972 -407.62382 0 1053700 -407.62382 -407.62382 0.3642513 0.4433505 0.29874647 0.35065693 -407.62382 0 1053800 -407.62382 -407.62382 -0.33301854 -0.96172124 0.15146051 -0.18879488 -407.62382 0 1053900 -407.62382 -407.62382 -0.01064853 -0.064050452 0.21532496 -0.1832201 -407.62382 0 1054000 -407.62382 -407.62382 0.0053614738 0.0053716593 0.0037188901 0.0069938719 -407.62382 0 1054100 -407.62382 -407.62382 9.6455597e-06 -1.7020694e-05 5.2260219e-06 4.0731351e-05 -407.62382 0 1054200 -407.62382 -407.62382 8.464611e-08 7.4493698e-08 8.8642974e-08 9.0801659e-08 -407.62382 0 1054213 -407.62382 -407.62382 1.7413937e-08 2.1747436e-08 1.3164022e-08 1.7330353e-08 -407.62382 0 Loop time of 0.370357 on 1 procs for 864 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.623394176 -407.623819037 -407.623819037 Force two-norm initial, final = 0.569755 2.86779e-11 Force max component initial, final = 0.552064 1.8678e-11 Final line search alpha, max atom move = 1 1.8678e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29523 | 0.29523 | 0.29523 | 0.0 | 79.71 Neigh | 0.010651 | 0.010651 | 0.010651 | 0.0 | 2.88 Comm | 0.015587 | 0.015587 | 0.015587 | 0.0 | 4.21 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.05 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.20 Other | | 0.04795 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054213 -407.57165 -407.57165 -399.77782 -773.28601 -336.06325 -89.9842 -407.57165 0 1054300 -407.57184 -407.57184 -0.15273258 -0.15464138 3.0874022 -3.3909586 -407.57184 0 1054400 -407.57184 -407.57184 0.065734301 0.01017186 0.038594848 0.1484362 -407.57184 0 1054500 -407.57184 -407.57184 0.070569185 0.12070074 0.054966212 0.036040604 -407.57184 0 1054600 -407.57184 -407.57184 0.035621626 0.066931845 0.023008028 0.016925004 -407.57184 0 1054700 -407.57184 -407.57184 4.7106137e-06 -6.2848381e-06 3.8191313e-06 1.6597548e-05 -407.57184 0 1054800 -407.57184 -407.57184 2.0585013e-07 3.4317804e-07 1.8435823e-07 9.0014135e-08 -407.57184 0 1054900 -407.57184 -407.57184 9.5946401e-09 2.2404754e-08 7.2631269e-09 -8.8396113e-10 -407.57184 0 1055000 -407.57184 -407.57184 -5.4864826e-10 -2.6633096e-10 -1.7552783e-10 -1.204086e-09 -407.57184 0 1055006 -407.57184 -407.57184 -7.25776e-10 -3.4917718e-10 -4.0046733e-10 -1.4276835e-09 -407.57184 0 Loop time of 0.308738 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.57165406 -407.571838509 -407.571838509 Force two-norm initial, final = 0.728673 1.85991e-12 Force max component initial, final = 0.663904 1.22528e-12 Final line search alpha, max atom move = 1 1.22528e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25073 | 0.25073 | 0.25073 | 0.0 | 81.21 Neigh | 0.0044212 | 0.0044212 | 0.0044212 | 0.0 | 1.43 Comm | 0.013039 | 0.013039 | 0.013039 | 0.0 | 4.22 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.04 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.18 Other | | 0.03986 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1055006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055006 -407.53142 -407.53142 -385.29519 -653.12552 -396.95157 -105.80848 -407.53142 0 1055100 -407.53159 -407.53159 0.34779208 0.62213233 0.26705695 0.15418696 -407.53159 0 1055200 -407.53159 -407.53159 0.52780815 0.10500045 -0.15636807 1.6347921 -407.53159 0 1055300 -407.53159 -407.53159 0.17594226 -0.048946172 0.26456513 0.31220782 -407.53159 0 1055400 -407.53159 -407.53159 -0.057178731 0.29474267 -0.2053494 -0.26092946 -407.53159 0 1055500 -407.53159 -407.53159 -0.052976493 0.030323623 0.010224307 -0.19947741 -407.53159 0 1055600 -407.53159 -407.53159 -0.015448879 0.059763248 -0.04626932 -0.059840566 -407.53159 0 1055700 -407.53159 -407.53159 -0.0072669708 -0.053019334 0.0019462047 0.029272217 -407.53159 0 1055800 -407.53159 -407.53159 9.3015959e-05 8.9669488e-05 6.1759524e-05 0.00012761887 -407.53159 0 1055890 -407.53159 -407.53159 -1.7025408e-06 -1.6793026e-06 -1.454091e-06 -1.9742288e-06 -407.53159 0 Loop time of 0.341922 on 1 procs for 884 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.531419594 -407.531591831 -407.531591831 Force two-norm initial, final = 0.663249 2.57281e-09 Force max component initial, final = 0.560584 1.6939e-09 Final line search alpha, max atom move = 1 1.6939e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27692 | 0.27692 | 0.27692 | 0.0 | 80.99 Neigh | 0.0059958 | 0.0059958 | 0.0059958 | 0.0 | 1.75 Comm | 0.014281 | 0.014281 | 0.014281 | 0.0 | 4.18 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.18 Other | | 0.04398 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 1055890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055890 -407.50479 -407.50479 -241.01389 -417.46709 -276.21886 -29.355724 -407.50479 0 1055900 -407.50486 -407.50486 4.1943096 6.6483632 5.3013712 0.63319441 -407.50486 0 1056000 -407.50487 -407.50487 -0.51803145 -1.7448165 0.22990597 -0.039183864 -407.50487 0 1056100 -407.50487 -407.50487 -0.75145089 -0.31414681 -1.0867448 -0.85346107 -407.50487 0 1056200 -407.50487 -407.50487 -0.058391728 0.077115062 -0.12139642 -0.13089383 -407.50487 0 1056300 -407.50487 -407.50487 -0.0016255845 -0.00044129485 -0.00063459907 -0.0038008597 -407.50487 0 1056400 -407.50487 -407.50487 -0.0089058762 -0.0087974469 -0.010019339 -0.0079008429 -407.50487 0 1056456 -407.50487 -407.50487 -0.0023947271 -0.0055011164 -0.0025300337 0.0008469688 -407.50487 0 Loop time of 0.223553 on 1 procs for 566 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.504790882 -407.504869893 -407.504869893 Force two-norm initial, final = 0.43097 5.27992e-06 Force max component initial, final = 0.358219 4.7204e-06 Final line search alpha, max atom move = 1 4.7204e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18012 | 0.18012 | 0.18012 | 0.0 | 80.57 Neigh | 0.0048389 | 0.0048389 | 0.0048389 | 0.0 | 2.16 Comm | 0.0094185 | 0.0094185 | 0.0094185 | 0.0 | 4.21 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.04 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.20 Other | | 0.02865 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 1056456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056456 -407.49443 -407.49443 -61.89899 -147.82113 -98.784332 60.908492 -407.49443 0 1056500 -407.49445 -407.49445 1.7065328 0.49232051 0.31018095 4.317097 -407.49445 0 1056600 -407.49445 -407.49445 -0.4046579 -0.16476729 -0.34257661 -0.70662981 -407.49445 0 1056700 -407.49445 -407.49445 -0.0287017 -0.026433891 -0.032909979 -0.02676123 -407.49445 0 1056704 -407.49445 -407.49445 -0.010232342 -0.0029969297 -0.016624131 -0.011075966 -407.49445 0 Loop time of 0.0997329 on 1 procs for 248 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.494431262 -407.494449336 -407.494449336 Force two-norm initial, final = 0.161569 2.59285e-05 Force max component initial, final = 0.12682 1.42622e-05 Final line search alpha, max atom move = 1 1.42622e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078812 | 0.078812 | 0.078812 | 0.0 | 79.02 Neigh | 0.0039303 | 0.0039303 | 0.0039303 | 0.0 | 3.94 Comm | 0.0043051 | 0.0043051 | 0.0043051 | 0.0 | 4.32 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.04 Modify | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.17 Other | | 0.01248 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1056704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056704 -407.50186 -407.50186 106.6418 119.31029 79.732716 120.88241 -407.50186 0 1056800 -407.50189 -407.50189 -3.5379888 -6.0063796 -0.48509111 -4.1224959 -407.50189 0 1056900 -407.50189 -407.50189 0.04781619 0.18081109 -0.20280371 0.16544119 -407.50189 0 1056962 -407.50189 -407.50189 0.032953745 0.012483758 0.079322974 0.0070545015 -407.50189 0 Loop time of 0.102794 on 1 procs for 258 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.501862205 -407.50189323 -407.50189323 Force two-norm initial, final = 0.161697 9.18027e-05 Force max component initial, final = 0.103704 6.80553e-05 Final line search alpha, max atom move = 1 6.80553e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082449 | 0.082449 | 0.082449 | 0.0 | 80.21 Neigh | 0.0029469 | 0.0029469 | 0.0029469 | 0.0 | 2.87 Comm | 0.0042982 | 0.0042982 | 0.0042982 | 0.0 | 4.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.03 Modify | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.20 Other | | 0.01286 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 1056962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056962 -407.52595 -407.52595 275.35766 386.61446 257.32107 182.13744 -407.52595 0 1057000 -407.52605 -407.52605 -1.4447869 1.1063033 1.6219971 -7.0626611 -407.52605 0 1057100 -407.52606 -407.52606 -2.32642 -3.6136888 -1.193085 -2.1724862 -407.52606 0 1057200 -407.52606 -407.52606 0.15999066 0.20337281 0.67198248 -0.39538331 -407.52606 0 1057300 -407.52606 -407.52606 -0.31384817 -0.030448218 -0.52975503 -0.38134125 -407.52606 0 1057400 -407.52606 -407.52606 0.045903358 0.16303444 -0.11239615 0.087071783 -407.52606 0 1057500 -407.52606 -407.52606 -0.13288919 -0.14126793 -0.054585377 -0.20281425 -407.52606 0 1057600 -407.52606 -407.52606 -0.071840889 -0.11356477 -0.027283541 -0.074674358 -407.52606 0 1057700 -407.52606 -407.52606 0.03560589 0.076412387 0.059525167 -0.029119883 -407.52606 0 1057703 -407.52606 -407.52606 -0.0013663104 -0.045589801 0.05420681 -0.012715941 -407.52606 0 Loop time of 0.289842 on 1 procs for 741 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.525948845 -407.526061331 -407.526061331 Force two-norm initial, final = 0.429126 6.237e-05 Force max component initial, final = 0.331698 4.65138e-05 Final line search alpha, max atom move = 1 4.65138e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23491 | 0.23491 | 0.23491 | 0.0 | 81.05 Neigh | 0.0049109 | 0.0049109 | 0.0049109 | 0.0 | 1.69 Comm | 0.012071 | 0.012071 | 0.012071 | 0.0 | 4.16 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.04 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.21 Other | | 0.03722 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 1057703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057703 -407.56402 -407.56402 421.98641 631.09779 392.81085 242.05059 -407.56402 0 1057800 -407.56426 -407.56426 -2.0388261 1.8699172 -3.5500512 -4.4363444 -407.56426 0 1057900 -407.56426 -407.56426 0.10267214 0.53703451 0.10699178 -0.33600986 -407.56426 0 1058000 -407.56426 -407.56426 -0.035388891 -0.22063402 0.0016683183 0.11279903 -407.56426 0 1058100 -407.56426 -407.56426 -0.0026927203 0.020890975 0.021128503 -0.050097639 -407.56426 0 1058200 -407.56426 -407.56426 -0.0011443283 -0.00094014778 -0.0012189419 -0.0012738951 -407.56426 0 1058300 -407.56426 -407.56426 -3.0255001e-07 -8.4673342e-07 2.7072928e-06 -2.7682094e-06 -407.56426 0 1058400 -407.56426 -407.56426 1.8003968e-07 1.1520997e-07 1.1977992e-08 4.1293109e-07 -407.56426 0 1058500 -407.56426 -407.56426 -9.7922335e-10 -1.6457911e-09 3.9403884e-09 -5.2322674e-09 -407.56426 0 1058560 -407.56426 -407.56426 2.0995972e-11 -6.6075083e-09 1.5101912e-09 5.160305e-09 -407.56426 0 Loop time of 0.340128 on 1 procs for 857 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.564017746 -407.564260244 -407.564260244 Force two-norm initial, final = 0.672415 7.68181e-12 Force max component initial, final = 0.541555 5.67015e-12 Final line search alpha, max atom move = 1 5.67015e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27447 | 0.27447 | 0.27447 | 0.0 | 80.70 Neigh | 0.0064349 | 0.0064349 | 0.0064349 | 0.0 | 1.89 Comm | 0.014348 | 0.014348 | 0.014348 | 0.0 | 4.22 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.05 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.18 Other | | 0.04409 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058560 -407.6142 -407.6142 446.84323 768.50231 361.85629 210.17109 -407.6142 0 1058600 -407.61444 -407.61444 10.292585 19.28414 15.397271 -3.8036578 -407.61444 0 1058700 -407.61445 -407.61445 -0.21707867 0.4201914 -0.56458309 -0.50684432 -407.61445 0 1058800 -407.61445 -407.61445 0.017093839 -0.029033738 0.26967064 -0.18935538 -407.61445 0 1058900 -407.61445 -407.61445 7.407496e-06 -0.00016903425 0.00016316026 2.8096481e-05 -407.61445 0 1059000 -407.61445 -407.61445 2.3959689e-08 2.3200585e-08 -2.0230491e-08 6.8908973e-08 -407.61445 0 1059034 -407.61445 -407.61445 -1.5509042e-09 -7.0981162e-09 -4.7601156e-09 7.2055193e-09 -407.61445 0 Loop time of 0.195843 on 1 procs for 474 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.614195617 -407.614446692 -407.614446692 Force two-norm initial, final = 0.752254 2.77703e-11 Force max component initial, final = 0.659656 6.92432e-12 Final line search alpha, max atom move = 1 6.92432e-12 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15319 | 0.15319 | 0.15319 | 0.0 | 78.22 Neigh | 0.0090923 | 0.0090923 | 0.0090923 | 0.0 | 4.64 Comm | 0.0084736 | 0.0084736 | 0.0084736 | 0.0 | 4.33 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.07 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.17 Other | | 0.02461 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059034 -407.67333 -407.67333 222.46888 638.43445 55.99218 -27.020002 -407.67333 0 1059100 -407.67363 -407.67363 3.0474312 1.579576 4.0854381 3.4772797 -407.67363 0 1059200 -407.67364 -407.67364 2.4938358 5.1998873 0.54789687 1.7337234 -407.67364 0 1059300 -407.67364 -407.67364 0.054800194 0.14695169 -0.070730233 0.088179127 -407.67364 0 1059400 -407.67364 -407.67364 0.4748151 0.30078331 0.65698947 0.46667251 -407.67364 0 1059416 -407.67364 -407.67364 0.04273806 0.024257729 0.085461931 0.018494522 -407.67364 0 Loop time of 0.16096 on 1 procs for 382 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.673334026 -407.673639619 -407.673639619 Force two-norm initial, final = 0.553862 8.00103e-05 Force max component initial, final = 0.548179 7.33992e-05 Final line search alpha, max atom move = 1 7.33992e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12583 | 0.12583 | 0.12583 | 0.0 | 78.17 Neigh | 0.0076568 | 0.0076568 | 0.0076568 | 0.0 | 4.76 Comm | 0.006954 | 0.006954 | 0.006954 | 0.0 | 4.32 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.05 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.17 Other | | 0.02017 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 1059416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059416 -407.7342 -407.7342 -192.14711 256.5363 -419.46485 -413.51279 -407.7342 0 1059500 -407.73542 -407.73542 1.8931229 2.0158603 2.6199489 1.0435594 -407.73542 0 1059600 -407.73544 -407.73544 -0.57677887 -0.77473217 -0.4811276 -0.47447684 -407.73544 0 1059700 -407.73544 -407.73544 -0.3038214 -0.30790507 -0.34027911 -0.26328001 -407.73544 0 1059800 -407.73544 -407.73544 -0.21677497 -0.0058526089 -0.41919921 -0.22527309 -407.73544 0 1059900 -407.73544 -407.73544 -0.061093007 -0.061344376 -0.061094369 -0.060840276 -407.73544 0 1060000 -407.73544 -407.73544 -0.045488268 -0.10238513 0.041547013 -0.075626687 -407.73544 0 1060100 -407.73544 -407.73544 -0.020285099 -0.044633927 0.01005757 -0.026278939 -407.73544 0 1060200 -407.73544 -407.73544 0.0002507111 0.00036487519 0.00029179279 9.5465308e-05 -407.73544 0 1060225 -407.73544 -407.73544 -6.8504779e-07 4.3815184e-06 -6.5530343e-06 1.1637256e-07 -407.73544 0 Loop time of 0.340676 on 1 procs for 809 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.734201312 -407.735438343 -407.735438343 Force two-norm initial, final = 0.569218 1.01302e-08 Force max component initial, final = 0.360218 5.62827e-09 Final line search alpha, max atom move = 1 5.62827e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26795 | 0.26795 | 0.26795 | 0.0 | 78.65 Neigh | 0.01444 | 0.01444 | 0.01444 | 0.0 | 4.24 Comm | 0.014665 | 0.014665 | 0.014665 | 0.0 | 4.30 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.06 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.19 Other | | 0.04279 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060225 -407.78849 -407.78849 -503.2837 -62.82297 -764.56599 -682.46214 -407.78849 0 1060300 -407.79088 -407.79088 28.38172 51.507347 70.31563 -36.677818 -407.79088 0 1060400 -407.79091 -407.79091 -0.095034362 -0.787928 -0.33782949 0.84065441 -407.79091 0 1060500 -407.79091 -407.79091 0.018413938 0.068935997 0.088424201 -0.10211838 -407.79091 0 1060600 -407.79091 -407.79091 -0.12457908 -0.26396535 0.05584818 -0.16562006 -407.79091 0 1060700 -407.79091 -407.79091 -1.7344484e-06 -1.3988194e-05 -1.48261e-05 2.3610949e-05 -407.79091 0 1060800 -407.79091 -407.79091 5.197008e-08 1.3539725e-06 -1.0319222e-06 -1.6614008e-07 -407.79091 0 1060900 -407.79091 -407.79091 3.5685015e-09 -9.29603e-10 1.1529707e-08 1.0540081e-10 -407.79091 0 1060973 -407.79091 -407.79091 7.8359859e-10 1.4427708e-09 -8.5879265e-10 1.7668176e-09 -407.79091 0 Loop time of 0.311638 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.788491313 -407.790905743 -407.790905743 Force two-norm initial, final = 0.903324 2.75946e-12 Force max component initial, final = 0.656483 1.51672e-12 Final line search alpha, max atom move = 1 1.51672e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24242 | 0.24242 | 0.24242 | 0.0 | 77.79 Neigh | 0.015628 | 0.015628 | 0.015628 | 0.0 | 5.01 Comm | 0.013517 | 0.013517 | 0.013517 | 0.0 | 4.34 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.19 Other | | 0.03934 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060973 -407.83041 -407.83041 -514.21327 -29.984277 -841.67917 -670.97636 -407.83041 0 1061000 -407.8326 -407.8326 16.381538 12.364059 5.8311829 30.949371 -407.8326 0 1061100 -407.83272 -407.83272 -3.7109967 -7.6650377 -3.2170375 -0.25091498 -407.83272 0 1061200 -407.83272 -407.83272 1.7952154 -0.41780853 2.1053398 3.698115 -407.83272 0 1061300 -407.83272 -407.83272 -0.0076111016 -0.066440735 0.4018242 -0.35821677 -407.83272 0 1061400 -407.83272 -407.83272 -0.0079228045 -0.055860398 -0.040058512 0.072150496 -407.83272 0 1061401 -407.83272 -407.83272 0.012935114 0.014759998 0.011952811 0.012092534 -407.83272 0 Loop time of 0.187407 on 1 procs for 428 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.830413597 -407.832718561 -407.832718561 Force two-norm initial, final = 0.943762 2.61988e-05 Force max component initial, final = 0.722443 1.26617e-05 Final line search alpha, max atom move = 1 1.26617e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14517 | 0.14517 | 0.14517 | 0.0 | 77.46 Neigh | 0.010352 | 0.010352 | 0.010352 | 0.0 | 5.52 Comm | 0.0082295 | 0.0082295 | 0.0082295 | 0.0 | 4.39 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.05 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.18 Other | | 0.02324 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061401 -407.85337 -407.85337 -294.63762 334.20926 -769.75786 -448.36426 -407.85337 0 1061500 -407.85459 -407.85459 -0.2749956 0.11560281 -2.1375767 1.1969871 -407.85459 0 1061600 -407.85459 -407.85459 -0.59387909 0.63445544 -1.5791294 -0.83696331 -407.85459 0 1061700 -407.8546 -407.8546 0.034575735 0.26628657 -0.067801512 -0.094757849 -407.8546 0 1061800 -407.8546 -407.8546 3.1073541e-05 6.7907328e-05 6.0808201e-05 -3.5494907e-05 -407.8546 0 1061900 -407.8546 -407.8546 3.4180493e-06 2.4401196e-06 3.8155295e-06 3.9984988e-06 -407.8546 0 1061949 -407.8546 -407.8546 3.4856876e-07 -1.9497756e-06 2.4455289e-07 2.750929e-06 -407.8546 0 Loop time of 0.23072 on 1 procs for 548 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.853370299 -407.854595577 -407.854595577 Force two-norm initial, final = 0.826587 2.92066e-09 Force max component initial, final = 0.660481 2.36015e-09 Final line search alpha, max atom move = 1 2.36015e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17827 | 0.17827 | 0.17827 | 0.0 | 77.27 Neigh | 0.013116 | 0.013116 | 0.013116 | 0.0 | 5.68 Comm | 0.010148 | 0.010148 | 0.010148 | 0.0 | 4.40 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.18 Other | | 0.0287 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061949 -407.85101 -407.85101 -14.274174 805.98746 -695.31038 -153.4996 -407.85101 0 1062000 -407.85162 -407.85162 -11.491246 -19.963581 0.66971425 -15.179873 -407.85162 0 1062100 -407.85163 -407.85163 -1.4166799 -3.33943 1.4205039 -2.3311135 -407.85163 0 1062200 -407.85163 -407.85163 -1.4112922 -0.25048004 -3.0091068 -0.97428974 -407.85163 0 1062300 -407.85163 -407.85163 -0.086376964 -0.065773289 -0.080317525 -0.11304008 -407.85163 0 1062400 -407.85163 -407.85163 -0.0020014969 -0.0038688835 0.0054915785 -0.0076271858 -407.85163 0 1062476 -407.85163 -407.85163 2.1178638e-05 0.00015704856 -0.00018352032 9.0007667e-05 -407.85163 0 Loop time of 0.223222 on 1 procs for 527 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.851012429 -407.851632564 -407.851632564 Force two-norm initial, final = 0.924618 2.21983e-07 Force max component initial, final = 0.691427 1.57525e-07 Final line search alpha, max atom move = 1 1.57525e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17939 | 0.17939 | 0.17939 | 0.0 | 80.36 Neigh | 0.0073955 | 0.0073955 | 0.0073955 | 0.0 | 3.31 Comm | 0.0090275 | 0.0090275 | 0.0090275 | 0.0 | 4.04 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.18 Other | | 0.02694 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062476 -407.8214 -407.8214 249.33337 1165.1071 -606.96072 189.85369 -407.8214 0 1062500 -407.82245 -407.82245 -20.790482 -52.87228 -40.841415 31.342249 -407.82245 0 1062600 -407.82247 -407.82247 8.0479346 12.098643 -0.35233362 12.397495 -407.82247 0 1062700 -407.82247 -407.82247 -1.9166972 -2.374113 -0.67572901 -2.7002497 -407.82247 0 1062800 -407.82248 -407.82248 -0.24353838 -0.46130106 0.32758209 -0.59689616 -407.82248 0 1062900 -407.82248 -407.82248 -0.12117524 -0.092487148 -0.11813462 -0.15290395 -407.82248 0 1063000 -407.82248 -407.82248 -0.097204016 -0.093102546 -0.062935161 -0.13557434 -407.82248 0 1063051 -407.82248 -407.82248 0.017826419 0.0044241368 0.044101378 0.0049537424 -407.82248 0 Loop time of 0.247237 on 1 procs for 575 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.821398229 -407.822475319 -407.822475319 Force two-norm initial, final = 1.14254 4.98171e-05 Force max component initial, final = 0.99948 3.78619e-05 Final line search alpha, max atom move = 1 3.78619e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19618 | 0.19618 | 0.19618 | 0.0 | 79.35 Neigh | 0.011203 | 0.011203 | 0.011203 | 0.0 | 4.53 Comm | 0.010087 | 0.010087 | 0.010087 | 0.0 | 4.08 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.17 Other | | 0.02925 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063051 -407.77255 -407.77255 316.33903 1079.9027 -526.86576 395.98014 -407.77255 0 1063100 -407.7741 -407.7741 5.7889867 20.197157 -4.2945711 1.4643745 -407.7741 0 1063200 -407.77412 -407.77412 -3.9048091 -8.1085435 2.4343374 -6.0402212 -407.77412 0 1063300 -407.77412 -407.77412 0.4393184 0.81494834 1.1901485 -0.68714165 -407.77412 0 1063400 -407.77412 -407.77412 0.2595622 0.20378122 0.03488392 0.54002145 -407.77412 0 1063500 -407.77412 -407.77412 -1.5039843e-05 5.8140449e-05 -0.00013331044 3.0050457e-05 -407.77412 0 1063600 -407.77412 -407.77412 -9.186806e-08 8.3441853e-07 -6.0317717e-07 -5.0684554e-07 -407.77412 0 1063700 -407.77412 -407.77412 1.7690883e-10 -2.417723e-09 -2.8439957e-09 5.7924453e-09 -407.77412 0 1063715 -407.77412 -407.77412 -9.0449274e-09 -8.0140562e-09 -6.852835e-09 -1.2267891e-08 -407.77412 0 Loop time of 0.286593 on 1 procs for 664 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 = -407.772551083 -407.77412137 -407.77412137 Force two-norm initial, final = 1.09366 1.58255e-11 Force max component initial, final = 0.926535 1.05274e-11 Final line search alpha, max atom move = 1 1.05274e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22857 | 0.22857 | 0.22857 | 0.0 | 79.76 Neigh | 0.011522 | 0.011522 | 0.011522 | 0.0 | 4.02 Comm | 0.01169 | 0.01169 | 0.01169 | 0.0 | 4.08 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.05 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.18 Other | | 0.03416 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 1063715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063715 -407.71856 -407.71856 156.10051 546.23294 -452.04604 374.11462 -407.71856 0 1063800 -407.71976 -407.71976 14.750608 17.748519 10.443287 16.060019 -407.71976 0 1063900 -407.71976 -407.71976 -2.3811898 0.13431723 -2.4793881 -4.7984986 -407.71976 0 1064000 -407.71976 -407.71976 0.18213565 0.30284778 0.2451764 -0.0016172385 -407.71976 0 1064100 -407.71976 -407.71976 0.00015919125 -0.00034146243 -0.00044236271 0.0012613989 -407.71976 0 1064200 -407.71976 -407.71976 2.6598692e-06 2.7777331e-06 2.9422953e-06 2.2595792e-06 -407.71976 0 1064300 -407.71976 -407.71976 -4.8653226e-10 -1.2132566e-08 4.1211859e-08 -3.053889e-08 -407.71976 0 1064400 -407.71976 -407.71976 -5.2494942e-10 2.963412e-09 1.3620545e-09 -5.9003148e-09 -407.71976 0 1064406 -407.71976 -407.71976 2.1363318e-09 4.6964832e-10 -2.1190605e-09 8.0584075e-09 -407.71976 0 Loop time of 0.319226 on 1 procs for 691 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.718557347 -407.719764954 -407.719764954 Force two-norm initial, final = 0.700221 7.38679e-12 Force max component initial, final = 0.468766 6.91566e-12 Final line search alpha, max atom move = 1 6.91566e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25217 | 0.25217 | 0.25217 | 0.0 | 78.99 Neigh | 0.01402 | 0.01402 | 0.01402 | 0.0 | 4.39 Comm | 0.013328 | 0.013328 | 0.013328 | 0.0 | 4.18 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.04 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.17 Other | | 0.03902 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064406 -407.6585 -407.6585 -121.67434 -242.18772 -355.59978 232.76447 -407.6585 0 1064500 -407.65903 -407.65903 4.9125648 8.0017569 5.7272265 1.0087109 -407.65903 0 1064600 -407.65903 -407.65903 0.58314532 0.49547515 -0.31801862 1.5719794 -407.65903 0 1064700 -407.65903 -407.65903 0.17183376 0.089982915 0.56560114 -0.14008279 -407.65903 0 1064800 -407.65903 -407.65903 0.10886691 0.10803766 0.14078432 0.077778745 -407.65903 0 1064900 -407.65903 -407.65903 -0.0083486526 -0.012264474 -0.022593988 0.0098125033 -407.65903 0 1065000 -407.65903 -407.65903 0.00057431003 0.001612538 0.00029651566 -0.0001861236 -407.65903 0 1065055 -407.65903 -407.65903 -0.00051467518 -0.00062114125 -0.00019427668 -0.00072860762 -407.65903 0 Loop time of 0.292696 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.658496529 -407.659030127 -407.659030127 Force two-norm initial, final = 0.430316 8.49035e-07 Force max component initial, final = 0.305208 6.25209e-07 Final line search alpha, max atom move = 1 6.25209e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2347 | 0.2347 | 0.2347 | 0.0 | 80.19 Neigh | 0.0097785 | 0.0097785 | 0.0097785 | 0.0 | 3.34 Comm | 0.012 | 0.012 | 0.012 | 0.0 | 4.10 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.18 Other | | 0.03559 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065055 -407.57524 -407.57524 -371.79871 -967.70147 -287.36737 139.6727 -407.57524 0 1065100 -407.57565 -407.57565 3.8669547 8.1239031 -1.50412 4.9810811 -407.57565 0 1065200 -407.57566 -407.57566 0.0039035098 -0.076203167 0.27115095 -0.18323725 -407.57566 0 1065289 -407.57566 -407.57566 0.0048287721 -0.04098534 0.033920238 0.021551418 -407.57566 0 Loop time of 0.109407 on 1 procs for 234 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.575243949 -407.575658702 -407.575658702 Force two-norm initial, final = 0.876879 5.22601e-05 Force max component initial, final = 0.830499 3.51836e-05 Final line search alpha, max atom move = 1 3.51836e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084335 | 0.084335 | 0.084335 | 0.0 | 77.08 Neigh | 0.0073421 | 0.0073421 | 0.0073421 | 0.0 | 6.71 Comm | 0.004739 | 0.004739 | 0.004739 | 0.0 | 4.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.18 Other | | 0.01276 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 1065289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065289 -407.46592 -407.46592 -520.85859 -1381.2871 -311.21912 129.93048 -407.46592 0 1065300 -407.46649 -407.46649 7.9127793 4.454431 3.3981938 15.885713 -407.46649 0 1065400 -407.46651 -407.46651 -0.28762123 -0.063417418 -0.3200651 -0.47938118 -407.46651 0 1065500 -407.46651 -407.46651 -0.63287668 -0.82994884 -1.0026091 -0.066072139 -407.46651 0 1065600 -407.46651 -407.46651 -0.11241812 -0.072409869 -0.19028722 -0.074557271 -407.46651 0 1065700 -407.46651 -407.46651 0.093483725 0.15660514 0.04039921 0.083446827 -407.46651 0 1065800 -407.46651 -407.46651 0.090398268 0.068960012 0.055645406 0.14658939 -407.46651 0 1065900 -407.46651 -407.46651 0.016773898 0.020103031 0.020424965 0.0097936974 -407.46651 0 1066000 -407.46651 -407.46651 -1.5585505e-05 -7.0477229e-08 -4.2693653e-05 -3.992386e-06 -407.46651 0 1066100 -407.46651 -407.46651 -1.0835171e-07 -1.4624516e-07 -1.6837941e-07 -1.0430557e-08 -407.46651 0 1066200 -407.46651 -407.46651 -1.6221281e-08 -3.0985268e-10 -1.5577548e-08 -3.2776443e-08 -407.46651 0 1066265 -407.46651 -407.46651 1.0031426e-09 1.4082683e-09 8.1040633e-10 7.9075333e-10 -407.46651 0 Loop time of 0.414624 on 1 procs for 976 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.46591851 -407.466514782 -407.466514782 Force two-norm initial, final = 1.22131 2.38799e-12 Force max component initial, final = 1.18514 1.20876e-12 Final line search alpha, max atom move = 1 1.20876e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3356 | 0.3356 | 0.3356 | 0.0 | 80.94 Neigh | 0.0086782 | 0.0086782 | 0.0086782 | 0.0 | 2.09 Comm | 0.017057 | 0.017057 | 0.017057 | 0.0 | 4.11 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.04 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.19 Other | | 0.05235 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066265 -407.5 -407.5 133.09994 31.407327 476.82239 -108.92989 -407.5 0 1066300 -407.50009 -407.50009 -0.40709049 0.3350513 -3.7836744 2.2273517 -407.50009 0 1066400 -407.5001 -407.5001 0.31019105 0.18248619 -0.053622956 0.80170992 -407.5001 0 1066500 -407.5001 -407.5001 0.0088708646 0.0093609186 0.01121272 0.0060389553 -407.5001 0 1066600 -407.5001 -407.5001 -0.00037459574 -0.00025444857 -0.00030744955 -0.00056188909 -407.5001 0 1066700 -407.5001 -407.5001 -1.2673638e-07 -1.6006117e-07 -3.418533e-07 1.2170533e-07 -407.5001 0 1066714 -407.5001 -407.5001 -2.6950974e-09 2.4622198e-09 1.5678231e-09 -1.2115335e-08 -407.5001 0 Loop time of 0.192236 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.500002331 -407.500097227 -407.500097227 Force two-norm initial, final = 0.421011 1.85435e-11 Force max component initial, final = 0.408969 1.03933e-11 Final line search alpha, max atom move = 1 1.03933e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15553 | 0.15553 | 0.15553 | 0.0 | 80.90 Neigh | 0.0044518 | 0.0044518 | 0.0044518 | 0.0 | 2.32 Comm | 0.0079269 | 0.0079269 | 0.0079269 | 0.0 | 4.12 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.17 Other | | 0.02392 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 1066714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066714 -407.3891 -407.3891 -510.57164 -1305.4951 -387.44841 161.22859 -407.3891 0 1066800 -407.38967 -407.38967 2.6954863 2.2045475 4.6799334 1.2019782 -407.38967 0 1066900 -407.38967 -407.38967 0.45109087 0.034714122 -0.35942615 1.6779846 -407.38967 0 1067000 -407.38967 -407.38967 0.15238109 -0.048581345 0.15446782 0.3512568 -407.38967 0 1067100 -407.38967 -407.38967 -0.016683113 0.039879227 0.069846715 -0.15977528 -407.38967 0 1067200 -407.38967 -407.38967 -0.0094381112 -0.010780361 -0.010210374 -0.0073235985 -407.38967 0 1067300 -407.38967 -407.38967 -6.2358878e-05 -0.00064789683 -0.00082171924 0.0012825394 -407.38967 0 1067400 -407.38967 -407.38967 0.00066285687 0.00044888987 0.0002017809 0.0013378998 -407.38967 0 1067452 -407.38967 -407.38967 3.8913529e-07 -5.3780231e-06 -3.4960354e-06 1.0041464e-05 -407.38967 0 Loop time of 0.316439 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.389104163 -407.389670787 -407.389670787 Force two-norm initial, final = 1.17775 4.56895e-08 Force max component initial, final = 1.11982 9.98039e-09 Final line search alpha, max atom move = 1 9.98039e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25551 | 0.25551 | 0.25551 | 0.0 | 80.75 Neigh | 0.0080218 | 0.0080218 | 0.0080218 | 0.0 | 2.54 Comm | 0.013048 | 0.013048 | 0.013048 | 0.0 | 4.12 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.05 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.19 Other | | 0.03911 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067452 -407.28127 -407.28127 -420.10383 -1146.531 -382.83148 269.05099 -407.28127 0 1067500 -407.282 -407.282 -56.182269 -50.646005 -45.274672 -72.62613 -407.282 0 1067600 -407.28201 -407.28201 -1.7083797 -2.2569602 -1.4532345 -1.4149442 -407.28201 0 1067700 -407.28202 -407.28202 0.8280978 0.93718315 0.78194149 0.76516876 -407.28202 0 1067800 -407.28202 -407.28202 -0.042546838 0.16683011 -0.048717391 -0.24575323 -407.28202 0 1067900 -407.28202 -407.28202 0.0031700336 -0.0034467026 0.007387657 0.0055691464 -407.28202 0 1068000 -407.28202 -407.28202 -1.7933519e-06 -6.7436759e-06 4.4294721e-06 -3.0658517e-06 -407.28202 0 1068100 -407.28202 -407.28202 -4.0546855e-07 -5.4490879e-07 -9.9723516e-07 3.257383e-07 -407.28202 0 1068137 -407.28202 -407.28202 -3.5214853e-09 3.664472e-09 -5.8962379e-09 -8.3326899e-09 -407.28202 0 Loop time of 0.301277 on 1 procs for 685 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.281269686 -407.282016467 -407.282016467 Force two-norm initial, final = 1.0654 1.59901e-11 Force max component initial, final = 0.983137 7.14129e-12 Final line search alpha, max atom move = 1 7.14129e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24029 | 0.24029 | 0.24029 | 0.0 | 79.76 Neigh | 0.010977 | 0.010977 | 0.010977 | 0.0 | 3.64 Comm | 0.0124 | 0.0124 | 0.0124 | 0.0 | 4.12 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.04 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.18 Other | | 0.03694 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068137 -407.18333 -407.18333 -228.11694 -830.87919 -282.45291 428.98128 -407.18333 0 1068200 -407.18436 -407.18436 18.732651 52.603738 -11.943207 15.537423 -407.18436 0 1068300 -407.18438 -407.18438 -0.25910569 1.0254142 -1.0981233 -0.70460796 -407.18438 0 1068400 -407.18438 -407.18438 -3.59198e-05 0.46983839 -0.47170011 0.0017539601 -407.18438 0 1068500 -407.18438 -407.18438 0.0153608 -0.0027446383 0.018846884 0.029980155 -407.18438 0 1068567 -407.18438 -407.18438 -0.008523894 -0.0096462509 -0.012885194 -0.0030402366 -407.18438 0 Loop time of 0.201825 on 1 procs for 430 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.183328807 -407.184377388 -407.184377388 Force two-norm initial, final = 0.846131 1.52942e-05 Force max component initial, final = 0.712285 1.10446e-05 Final line search alpha, max atom move = 1 1.10446e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15398 | 0.15398 | 0.15398 | 0.0 | 76.29 Neigh | 0.011939 | 0.011939 | 0.011939 | 0.0 | 5.92 Comm | 0.0079796 | 0.0079796 | 0.0079796 | 0.0 | 3.95 Output | 0.004494 | 0.004494 | 0.004494 | 0.0 | 2.23 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.17 Other | | 0.0231 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068567 -407.09778 -407.09778 -102.76482 -628.17624 -184.71079 504.59256 -407.09778 0 1068600 -407.09891 -407.09891 9.315261 6.8648613 12.630942 8.44998 -407.09891 0 1068700 -407.099 -407.099 -0.67493692 0.22767364 -0.53579965 -1.7166848 -407.099 0 1068800 -407.099 -407.099 0.3462828 0.01850462 0.49471033 0.52563347 -407.099 0 1068900 -407.099 -407.099 0.15274144 0.37281199 0.029750081 0.055662261 -407.099 0 1069000 -407.099 -407.099 0.29376294 0.54280392 0.16890719 0.1695777 -407.099 0 1069100 -407.099 -407.099 0.072099874 -0.094663698 0.049534064 0.26142926 -407.099 0 1069200 -407.099 -407.099 0.021559179 -0.01900325 0.026380943 0.057299843 -407.099 0 1069300 -407.099 -407.099 0.028356431 0.041900555 0.01609254 0.027076198 -407.099 0 1069400 -407.099 -407.099 0.0020099318 0.0014840594 0.001357278 0.003188458 -407.099 0 1069500 -407.099 -407.099 4.1090176e-06 6.653837e-06 1.7425111e-05 -1.1751895e-05 -407.099 0 1069600 -407.099 -407.099 1.1223296e-07 6.6987806e-08 2.3411004e-07 3.5601026e-08 -407.099 0 1069692 -407.099 -407.099 -1.2734461e-09 -9.7107176e-09 -3.4898407e-09 9.3802199e-09 -407.099 0 Loop time of 0.532378 on 1 procs for 1125 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.097782336 -407.099003598 -407.099003598 Force two-norm initial, final = 0.721441 1.61217e-11 Force max component initial, final = 0.538458 8.32644e-12 Final line search alpha, max atom move = 1 8.32644e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41416 | 0.41416 | 0.41416 | 0.0 | 77.79 Neigh | 0.0097313 | 0.0097313 | 0.0097313 | 0.0 | 1.83 Comm | 0.023589 | 0.023589 | 0.023589 | 0.0 | 4.43 Output | 0.012805 | 0.012805 | 0.012805 | 0.0 | 2.41 Modify | 0.0026271 | 0.0026271 | 0.0026271 | 0.0 | 0.49 Other | | 0.06947 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 1069692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069692 -407.02712 -407.02712 -32.210101 -467.49819 -119.54914 490.41703 -407.02712 0 1069700 -407.02796 -407.02796 -87.636921 -129.14376 -45.219171 -88.547836 -407.02796 0 1069800 -407.02822 -407.02822 -2.5949657 4.4435445 -3.9657892 -8.2626522 -407.02822 0 1069900 -407.02823 -407.02823 -0.40849099 -0.58811291 -0.20184758 -0.43551248 -407.02823 0 1070000 -407.02823 -407.02823 0.12259077 0.15268926 0.12058643 0.094496635 -407.02823 0 1070100 -407.02823 -407.02823 0.018664014 -0.073577578 0.051009778 0.07855984 -407.02823 0 1070200 -407.02823 -407.02823 0.05105407 0.074993734 0.048613338 0.029555138 -407.02823 0 1070300 -407.02823 -407.02823 0.0027324727 0.013552727 0.0054416634 -0.010796973 -407.02823 0 1070400 -407.02823 -407.02823 6.0966256e-06 -3.5196921e-05 -1.1514741e-05 6.5001539e-05 -407.02823 0 1070500 -407.02823 -407.02823 -4.3240738e-06 -6.0929293e-06 -2.5798158e-06 -4.2994763e-06 -407.02823 0 1070600 -407.02823 -407.02823 -7.5079101e-09 -2.5722013e-09 -1.4663814e-08 -5.2877149e-09 -407.02823 0 1070649 -407.02823 -407.02823 9.9321352e-10 3.141589e-09 1.4616605e-09 -1.623609e-09 -407.02823 0 Loop time of 3.64453 on 1 procs for 957 steps with 116 atoms 12.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.027116452 -407.028226845 -407.028226845 Force two-norm initial, final = 0.604185 4.05979e-12 Force max component initial, final = 0.420371 2.69363e-12 Final line search alpha, max atom move = 1 2.69363e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1792 | 1.1792 | 1.1792 | 0.0 | 32.36 Neigh | 0.09894 | 0.09894 | 0.09894 | 0.0 | 2.71 Comm | 0.44724 | 0.44724 | 0.44724 | 0.0 | 12.27 Output | 0.034531 | 0.034531 | 0.034531 | 0.0 | 0.95 Modify | 0.19887 | 0.19887 | 0.19887 | 0.0 | 5.46 Other | | 1.686 | | | 46.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 1070649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070649 -406.97369 -406.97369 18.560502 -306.4711 -79.817297 441.9699 -406.97369 0 1070700 -406.97453 -406.97453 -38.184038 -29.85329 -28.04058 -56.658243 -406.97453 0 1070800 -406.97457 -406.97457 0.16475937 1.1102408 0.80993432 -1.425897 -406.97457 0 1070900 -406.97457 -406.97457 -0.081663653 -0.25903452 0.40005806 -0.38601449 -406.97457 0 1071000 -406.97457 -406.97457 0.034537613 0.031460426 0.042918039 0.029234374 -406.97457 0 1071100 -406.97457 -406.97457 -0.00021736208 -0.00064470229 0.00076747903 -0.00077486298 -406.97457 0 1071200 -406.97457 -406.97457 -2.3255154e-06 -3.4545499e-06 -1.1179815e-06 -2.4040147e-06 -406.97457 0 1071293 -406.97457 -406.97457 -4.2881724e-09 1.1847671e-09 -2.5560735e-08 1.1511451e-08 -406.97457 0 Loop time of 0.299168 on 1 procs for 644 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.973685041 -406.974567889 -406.974567889 Force two-norm initial, final = 0.480804 2.53764e-11 Force max component initial, final = 0.378859 2.19119e-11 Final line search alpha, max atom move = 1 2.19119e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23856 | 0.23856 | 0.23856 | 0.0 | 79.74 Neigh | 0.011896 | 0.011896 | 0.011896 | 0.0 | 3.98 Comm | 0.01207 | 0.01207 | 0.01207 | 0.0 | 4.03 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.17 Other | | 0.036 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071293 -406.93883 -406.93883 39.430363 -171.51098 -48.368612 338.17068 -406.93883 0 1071300 -406.93922 -406.93922 11.187378 60.173825 4.2377286 -30.849419 -406.93922 0 1071400 -406.93936 -406.93936 0.5281866 0.5196898 1.0367661 0.028103916 -406.93936 0 1071500 -406.93936 -406.93936 -1.0020186 -0.79786078 -1.8140625 -0.39413268 -406.93936 0 1071600 -406.93936 -406.93936 -0.72963837 -0.60531382 -0.40679972 -1.1768016 -406.93936 0 1071700 -406.93936 -406.93936 -0.020449111 -0.028415445 -0.020215224 -0.012716663 -406.93936 0 1071800 -406.93936 -406.93936 0.0027829453 -0.023852743 0.0054964067 0.026705173 -406.93936 0 1071900 -406.93936 -406.93936 0.015647589 0.010467622 0.018273622 0.018201522 -406.93936 0 1072000 -406.93936 -406.93936 9.3352206e-05 -0.00026443901 -0.00024308895 0.00078758459 -406.93936 0 1072100 -406.93936 -406.93936 -1.9123016e-08 5.9251686e-07 -1.1739527e-06 5.2406677e-07 -406.93936 0 1072188 -406.93936 -406.93936 1.1432508e-08 9.6302092e-09 1.8140161e-08 6.5271557e-09 -406.93936 0 Loop time of 0.3902 on 1 procs for 895 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.938825884 -406.939362038 -406.939362038 Force two-norm initial, final = 0.340475 1.89026e-11 Force max component initial, final = 0.289902 1.55519e-11 Final line search alpha, max atom move = 1 1.55519e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3167 | 0.3167 | 0.3167 | 0.0 | 81.16 Neigh | 0.0095208 | 0.0095208 | 0.0095208 | 0.0 | 2.44 Comm | 0.015504 | 0.015504 | 0.015504 | 0.0 | 3.97 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.04 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.17 Other | | 0.04768 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1072188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072188 -406.92185 -406.92185 26.038991 -78.207608 -24.085435 180.41002 -406.92185 0 1072200 -406.922 -406.922 -16.691093 -4.8738709 -35.453391 -9.7460188 -406.922 0 1072300 -406.92202 -406.92202 -2.7687048 -1.8411645 -3.9070606 -2.5578892 -406.92202 0 1072400 -406.92203 -406.92203 -0.11146074 -0.13453746 -0.084031551 -0.11581321 -406.92203 0 1072500 -406.92203 -406.92203 -0.23216745 -0.077208702 -0.25317347 -0.36612017 -406.92203 0 1072600 -406.92203 -406.92203 -0.00011223545 0.0054576903 0.0027733062 -0.0085677028 -406.92203 0 1072700 -406.92203 -406.92203 -0.00062081793 -0.00052806304 -0.00098160201 -0.00035278875 -406.92203 0 1072800 -406.92203 -406.92203 -8.7563504e-07 1.2226128e-06 -4.0654709e-06 2.1595299e-07 -406.92203 0 1072900 -406.92203 -406.92203 1.1517149e-07 8.0288618e-08 1.3956855e-07 1.2565731e-07 -406.92203 0 1073000 -406.92203 -406.92203 6.2650026e-09 1.1242209e-08 3.0008425e-09 4.5519563e-09 -406.92203 0 1073027 -406.92203 -406.92203 -1.1848943e-08 -2.4555014e-08 -1.5886967e-08 4.8951516e-09 -406.92203 0 Loop time of 0.361551 on 1 procs for 839 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.921845126 -406.922026113 -406.922026113 Force two-norm initial, final = 0.178209 2.6783e-11 Force max component initial, final = 0.15467 2.10533e-11 Final line search alpha, max atom move = 1 2.10533e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29247 | 0.29247 | 0.29247 | 0.0 | 80.89 Neigh | 0.010002 | 0.010002 | 0.010002 | 0.0 | 2.77 Comm | 0.014533 | 0.014533 | 0.014533 | 0.0 | 4.02 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.04 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.17 Other | | 0.04376 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 1073027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073027 -406.92103 -406.92103 2.083131 -3.8118141 -0.98140845 11.042616 -406.92103 0 1073100 -406.92106 -406.92106 -2.3210387 1.2628737 -3.1104396 -5.1155502 -406.92106 0 1073200 -406.92107 -406.92107 -4.1365291 -9.8582732 -0.41225173 -2.1390625 -406.92107 0 1073300 -406.92107 -406.92107 -0.73345905 -1.0559722 -0.42495378 -0.71945115 -406.92107 0 1073400 -406.92107 -406.92107 -0.018013326 0.066925367 -0.017459389 -0.10350596 -406.92107 0 1073500 -406.92107 -406.92107 0.0017356479 -0.008774571 0.012154561 0.0018269534 -406.92107 0 1073600 -406.92107 -406.92107 4.5959783e-06 7.7451911e-05 -6.9730109e-05 6.0661336e-06 -406.92107 0 1073700 -406.92107 -406.92107 1.6669238e-05 1.4319719e-05 2.1556773e-05 1.4131222e-05 -406.92107 0 1073708 -406.92107 -406.92107 7.4145793e-06 3.4016536e-05 1.1042777e-05 -2.2815576e-05 -406.92107 0 Loop time of 0.330546 on 1 procs for 681 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.921028818 -406.921067117 -406.921067117 Force two-norm initial, final = 0.0268112 5.32738e-08 Force max component initial, final = 0.00976178 2.91645e-08 Final line search alpha, max atom move = 1 2.91645e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25679 | 0.25679 | 0.25679 | 0.0 | 77.69 Neigh | 0.0061255 | 0.0061255 | 0.0061255 | 0.0 | 1.85 Comm | 0.012158 | 0.012158 | 0.012158 | 0.0 | 3.68 Output | 0.016025 | 0.016025 | 0.016025 | 0.0 | 4.85 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.17 Other | | 0.03887 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1073708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073708 -406.93624 -406.93624 -20.437857 70.430826 23.100898 -154.84529 -406.93624 0 1073800 -406.93638 -406.93638 1.8719509 1.5053532 1.1639789 2.9465207 -406.93638 0 1073900 -406.93638 -406.93638 -0.9156472 -1.6481191 -0.38007531 -0.71874717 -406.93638 0 1074000 -406.93638 -406.93638 -0.1828376 -0.12340114 -0.19957871 -0.22553296 -406.93638 0 1074100 -406.93639 -406.93639 -0.016134625 0.70114252 1.4407774 -2.1903238 -406.93639 0 1074200 -406.93639 -406.93639 0.0047777253 0.0059438695 0.039254325 -0.030865019 -406.93639 0 1074300 -406.93639 -406.93639 0.0050285387 -0.0017079323 0.006859515 0.0099340334 -406.93639 0 1074400 -406.93639 -406.93639 -1.1270954e-05 -3.1171639e-05 -1.7691793e-05 1.5050571e-05 -406.93639 0 1074500 -406.93639 -406.93639 5.9695644e-09 -1.1296421e-08 9.4660717e-09 1.9739042e-08 -406.93639 0 1074600 -406.93639 -406.93639 -1.5376702e-08 -2.0720076e-08 -1.7792889e-08 -7.617139e-09 -406.93639 0 1074632 -406.93639 -406.93639 5.3748563e-09 4.0390707e-09 4.8733788e-09 7.2121195e-09 -406.93639 0 Loop time of 1.58018 on 1 procs for 924 steps with 116 atoms 28.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.93623953 -406.936385427 -406.936385427 Force two-norm initial, final = 0.154628 8.49207e-12 Force max component initial, final = 0.132758 6.18359e-12 Final line search alpha, max atom move = 1 6.18359e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72373 | 0.72373 | 0.72373 | 0.0 | 45.80 Neigh | 0.0078673 | 0.0078673 | 0.0078673 | 0.0 | 0.50 Comm | 0.20905 | 0.20905 | 0.20905 | 0.0 | 13.23 Output | 0.034427 | 0.034427 | 0.034427 | 0.0 | 2.18 Modify | 0.0858 | 0.0858 | 0.0858 | 0.0 | 5.43 Other | | 0.5193 | | | 32.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1074632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074632 -406.96891 -406.96891 -35.060261 157.42806 48.682232 -311.29107 -406.96891 0 1074700 -406.96938 -406.96938 -4.8558618 -10.48534 1.7747451 -5.8569908 -406.96938 0 1074800 -406.96939 -406.96939 3.1106057 0.30619123 7.5771747 1.4484512 -406.96939 0 1074900 -406.96939 -406.96939 -0.25914927 0.14174382 -0.68377035 -0.23542129 -406.96939 0 1075000 -406.96939 -406.96939 0.046410567 0.053401335 0.035146201 0.050684166 -406.96939 0 1075100 -406.96939 -406.96939 0.012523724 0.0099176564 0.019128441 0.0085250739 -406.96939 0 1075106 -406.96939 -406.96939 -0.00025446892 -0.0010668062 0.006740831 -0.0064374315 -406.96939 0 Loop time of 0.225809 on 1 procs for 474 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.968912943 -406.969391743 -406.969391743 Force two-norm initial, final = 0.313769 9.30358e-06 Force max component initial, final = 0.26688 5.77877e-06 Final line search alpha, max atom move = 1 5.77877e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17681 | 0.17681 | 0.17681 | 0.0 | 78.30 Neigh | 0.012528 | 0.012528 | 0.012528 | 0.0 | 5.55 Comm | 0.0092893 | 0.0092893 | 0.0092893 | 0.0 | 4.11 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.16 Other | | 0.02672 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075106 -407.02007 -407.02007 -17.745718 283.63022 80.561373 -417.42875 -407.02007 0 1075200 -407.02088 -407.02088 -1.5670694 -0.85099214 -2.7143035 -1.1359125 -407.02088 0 1075300 -407.02089 -407.02089 1.2565364 0.55307909 2.1245745 1.0919555 -407.02089 0 1075400 -407.02089 -407.02089 0.41611911 0.70612912 0.16267371 0.3795545 -407.02089 0 1075500 -407.02089 -407.02089 -0.022567361 -0.021712978 -0.024337972 -0.021651133 -407.02089 0 1075600 -407.02089 -407.02089 -2.1993275e-05 0.0001050881 -9.9685006e-05 -7.1382924e-05 -407.02089 0 1075700 -407.02089 -407.02089 -6.1313285e-06 -3.2212797e-06 -7.4765496e-06 -7.6961563e-06 -407.02089 0 1075800 -407.02089 -407.02089 -9.2997805e-09 -5.8598358e-09 -8.8796018e-10 -2.1151546e-08 -407.02089 0 1075900 -407.02089 -407.02089 -1.1405089e-09 -2.5211148e-08 2.4867029e-11 2.1764754e-08 -407.02089 0 1075991 -407.02089 -407.02089 -1.8391026e-09 -2.5707267e-09 -3.1494999e-09 2.0291885e-10 -407.02089 0 Loop time of 0.392356 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.020065585 -407.02088909 -407.02088909 Force two-norm initial, final = 0.451975 3.70233e-12 Force max component initial, final = 0.35785 2.69983e-12 Final line search alpha, max atom move = 1 2.69983e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32313 | 0.32313 | 0.32313 | 0.0 | 82.36 Neigh | 0.0057955 | 0.0057955 | 0.0057955 | 0.0 | 1.48 Comm | 0.01545 | 0.01545 | 0.01545 | 0.0 | 3.94 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.04 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.17 Other | | 0.04716 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1075991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075991 -407.08871 -407.08871 31.377423 439.98986 119.90229 -465.75989 -407.08871 0 1076000 -407.0895 -407.0895 -22.548002 -24.255599 -29.523143 -13.865265 -407.0895 0 1076100 -407.08974 -407.08974 3.2673507 1.8910312 3.4998999 4.411121 -407.08974 0 1076200 -407.08976 -407.08976 -1.0671611 -3.4176396 0.22663076 -0.010474379 -407.08976 0 1076300 -407.08976 -407.08976 -0.055139295 -0.18114625 0.10726572 -0.091537359 -407.08976 0 1076400 -407.08976 -407.08976 0.0029484328 0.0031299673 0.0027350503 0.0029802809 -407.08976 0 1076405 -407.08976 -407.08976 0.00067626644 0.0026247404 -0.00037850298 -0.00021743815 -407.08976 0 Loop time of 0.270039 on 1 procs for 414 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.088712913 -407.089758756 -407.089758756 Force two-norm initial, final = 0.572385 3.95002e-06 Force max component initial, final = 0.399254 2.24934e-06 Final line search alpha, max atom move = 1 2.24934e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18102 | 0.18102 | 0.18102 | 0.0 | 67.04 Neigh | 0.01942 | 0.01942 | 0.01942 | 0.0 | 7.19 Comm | 0.01439 | 0.01439 | 0.01439 | 0.0 | 5.33 Output | 0.017717 | 0.017717 | 0.017717 | 0.0 | 6.56 Modify | 0.0019426 | 0.0019426 | 0.0019426 | 0.0 | 0.72 Other | | 0.03555 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076405 -407.17237 -407.17237 101.46045 600.61669 178.47116 -474.7065 -407.17237 0 1076500 -407.17349 -407.17349 -4.4508963 -8.9010418 0.69419043 -5.1458376 -407.17349 0 1076600 -407.1735 -407.1735 0.48373331 1.0753178 0.42079266 -0.044910542 -407.1735 0 1076700 -407.1735 -407.1735 0.19296311 0.12596281 0.28243354 0.17049296 -407.1735 0 1076800 -407.1735 -407.1735 0.029064859 0.035376775 -0.076475659 0.12829346 -407.1735 0 1076900 -407.1735 -407.1735 -0.0038166267 -0.0015916288 -0.025686271 0.01582802 -407.1735 0 1077000 -407.1735 -407.1735 -0.00031156602 0.00058808328 -0.00014944805 -0.0013733333 -407.1735 0 1077100 -407.1735 -407.1735 -3.2904434e-05 5.6115546e-05 7.3008456e-06 -0.00016212969 -407.1735 0 1077114 -407.1735 -407.1735 -7.9059961e-07 3.354926e-05 -3.1137483e-05 -4.7835761e-06 -407.1735 0 Loop time of 2.42441 on 1 procs for 709 steps with 116 atoms 16.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.172365851 -407.17350465 -407.17350465 Force two-norm initial, final = 0.685794 4.45504e-08 Force max component initial, final = 0.514833 2.87488e-08 Final line search alpha, max atom move = 1 2.87488e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94082 | 0.94082 | 0.94082 | 0.0 | 38.81 Neigh | 0.018179 | 0.018179 | 0.018179 | 0.0 | 0.75 Comm | 0.36444 | 0.36444 | 0.36444 | 0.0 | 15.03 Output | 0.021288 | 0.021288 | 0.021288 | 0.0 | 0.88 Modify | 0.16891 | 0.16891 | 0.16891 | 0.0 | 6.97 Other | | 0.9108 | | | 37.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077114 -407.26872 -407.26872 214.42123 798.35347 268.81497 -423.90475 -407.26872 0 1077200 -407.26973 -407.26973 -3.2234241 -20.07706 19.245164 -8.8383761 -407.26973 0 1077300 -407.26974 -407.26974 -0.17836875 -0.022436024 0.13575882 -0.64842905 -407.26974 0 1077400 -407.26974 -407.26974 0.52291899 0.24352121 -0.56715945 1.8923952 -407.26974 0 1077500 -407.26974 -407.26974 0.0016177336 0.015414721 -0.025553282 0.014991762 -407.26974 0 1077600 -407.26974 -407.26974 2.5948957e-05 -1.6162468e-05 -4.2586862e-05 0.0001365962 -407.26974 0 1077612 -407.26974 -407.26974 5.9259141e-07 -2.9003362e-06 2.4653965e-07 4.4315708e-06 -407.26974 0 Loop time of 0.233772 on 1 procs for 498 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 = -407.268724838 -407.269739602 -407.269739602 Force two-norm initial, final = 0.816621 7.89057e-09 Force max component initial, final = 0.684333 3.8001e-09 Final line search alpha, max atom move = 1 3.8001e-09 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1845 | 0.1845 | 0.1845 | 0.0 | 78.92 Neigh | 0.011315 | 0.011315 | 0.011315 | 0.0 | 4.84 Comm | 0.0096231 | 0.0096231 | 0.0096231 | 0.0 | 4.12 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.04 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.18 Other | | 0.02781 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077612 -407.37576 -407.37576 395.40221 1108.4257 373.12151 -295.34061 -407.37576 0 1077700 -407.37648 -407.37648 9.9039068 23.491332 2.6910846 3.5293032 -407.37648 0 1077800 -407.37649 -407.37649 1.720441 2.3309022 2.4155768 0.41484411 -407.37649 0 1077900 -407.37649 -407.37649 0.89344181 0.84240479 1.8232985 0.014622121 -407.37649 0 1078000 -407.37649 -407.37649 0.019272148 0.17860839 -0.17000119 0.049209247 -407.37649 0 1078100 -407.37649 -407.37649 0.0010196791 -0.003349327 0.0081199556 -0.0017115912 -407.37649 0 1078200 -407.37649 -407.37649 5.7116381e-05 0.00024856554 -6.3529059e-05 -1.3687337e-05 -407.37649 0 1078300 -407.37649 -407.37649 4.4089946e-06 2.0215066e-06 7.2669877e-06 3.9384895e-06 -407.37649 0 1078338 -407.37649 -407.37649 -4.129029e-07 1.8907306e-07 -9.3262081e-07 -4.9516096e-07 -407.37649 0 Loop time of 0.345579 on 1 procs for 726 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.375759871 -407.376493864 -407.376493864 Force two-norm initial, final = 1.03749 1.16075e-09 Force max component initial, final = 0.950213 7.99724e-10 Final line search alpha, max atom move = 1 7.99724e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26674 | 0.26674 | 0.26674 | 0.0 | 77.19 Neigh | 0.023802 | 0.023802 | 0.023802 | 0.0 | 6.89 Comm | 0.014056 | 0.014056 | 0.014056 | 0.0 | 4.07 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.18 Other | | 0.04025 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078338 -407.48702 -407.48702 479.11153 1282.3079 386.52971 -231.50299 -407.48702 0 1078400 -407.48764 -407.48764 -3.9968954 0.48744057 -0.38653344 -12.091593 -407.48764 0 1078500 -407.48765 -407.48765 -1.3173451 -1.2481972 -1.6074121 -1.0964261 -407.48765 0 1078600 -407.48765 -407.48765 -0.47205371 -0.4016977 -0.44598105 -0.56848237 -407.48765 0 1078700 -407.48765 -407.48765 -0.029040802 0.2675982 -0.063187588 -0.29153301 -407.48765 0 1078772 -407.48765 -407.48765 0.0073385219 0.0071414151 -0.013219732 0.028093882 -407.48765 0 Loop time of 0.47108 on 1 procs for 434 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.487018146 -407.487647278 -407.487647278 Force two-norm initial, final = 1.16709 2.81372e-05 Force max component initial, final = 1.09954 2.41044e-05 Final line search alpha, max atom move = 1 2.41044e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17334 | 0.17334 | 0.17334 | 0.0 | 36.80 Neigh | 0.010711 | 0.010711 | 0.010711 | 0.0 | 2.27 Comm | 0.0088375 | 0.0088375 | 0.0088375 | 0.0 | 1.88 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.08 Other | | 0.2777 | | | 58.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078772 -407.58718 -407.58718 408.33017 1178.1728 304.77094 -257.95321 -407.58718 0 1078800 -407.5878 -407.5878 6.4893999 3.8590961 8.6511073 6.9579962 -407.5878 0 1078900 -407.58782 -407.58782 -9.1372518 -11.045992 -8.8887657 -7.4769977 -407.58782 0 1079000 -407.58782 -407.58782 1.52738 0.53742654 1.6969207 2.3477927 -407.58782 0 1079100 -407.58782 -407.58782 0.33362252 0.29931476 0.013976923 0.68757587 -407.58782 0 1079200 -407.58782 -407.58782 -0.00043505142 -0.0094521822 0.0060518772 0.0020951508 -407.58782 0 1079300 -407.58782 -407.58782 -0.00016772558 -0.0011172225 -0.00046797982 0.0010820255 -407.58782 0 1079344 -407.58782 -407.58782 -0.00029153583 -7.1660982e-05 -0.00057303904 -0.00022990747 -407.58782 0 Loop time of 0.259153 on 1 procs for 572 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.587180906 -407.587822893 -407.587822893 Force two-norm initial, final = 1.06916 5.37753e-07 Force max component initial, final = 1.01057 4.917e-07 Final line search alpha, max atom move = 1 4.917e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.209 | 0.209 | 0.209 | 0.0 | 80.65 Neigh | 0.0092933 | 0.0092933 | 0.0092933 | 0.0 | 3.59 Comm | 0.010361 | 0.010361 | 0.010361 | 0.0 | 4.00 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.04 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.17 Other | | 0.02997 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 1079344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079344 -407.65969 -407.65969 331.2831 936.15559 290.40313 -232.70942 -407.65969 0 1079400 -407.66015 -407.66015 4.0488732 2.6391173 7.2058678 2.3016346 -407.66015 0 1079500 -407.66016 -407.66016 -0.2631055 1.7676362 -2.1042201 -0.45273262 -407.66016 0 1079600 -407.66016 -407.66016 -0.19487915 -0.093724793 -0.15096254 -0.33995012 -407.66016 0 1079700 -407.66016 -407.66016 -0.018362687 0.095337834 -0.050994442 -0.099431452 -407.66016 0 1079800 -407.66016 -407.66016 0.00029272342 0.00030131784 0.00021935306 0.00035749935 -407.66016 0 1079900 -407.66016 -407.66016 3.0589546e-07 2.8391397e-06 -2.4636537e-06 5.4220037e-07 -407.66016 0 1079958 -407.66016 -407.66016 -1.8087066e-07 -1.315328e-07 -2.8618856e-07 -1.248906e-07 -407.66016 0 Loop time of 0.388003 on 1 procs for 614 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.659690035 -407.660162404 -407.660162404 Force two-norm initial, final = 0.86649 2.91101e-10 Force max component initial, final = 0.803203 2.4561e-10 Final line search alpha, max atom move = 1 2.4561e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30871 | 0.30871 | 0.30871 | 0.0 | 79.56 Neigh | 0.017966 | 0.017966 | 0.017966 | 0.0 | 4.63 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 3.88 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.18 Other | | 0.04544 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079958 -407.70734 -407.70734 202.05691 450.6939 384.99468 -229.51786 -407.70734 0 1080000 -407.70769 -407.70769 25.999854 37.729905 0.52015418 39.749502 -407.70769 0 1080100 -407.70771 -407.70771 -2.9617252 -8.2787387 3.2838168 -3.8902536 -407.70771 0 1080200 -407.70771 -407.70771 -1.7688607 -1.4536048 -1.2905978 -2.5623794 -407.70771 0 1080300 -407.70771 -407.70771 -0.18865944 -0.28744615 -0.11605663 -0.16247554 -407.70771 0 1080400 -407.70771 -407.70771 0.15580515 -0.0052738992 0.23941716 0.2332722 -407.70771 0 1080500 -407.70771 -407.70771 0.2525209 0.081170533 0.45041428 0.22597788 -407.70771 0 1080600 -407.70771 -407.70771 0.019300676 -0.0011692413 0.044194998 0.014876271 -407.70771 0 1080700 -407.70771 -407.70771 -0.0094016026 -0.0038949795 -0.011279709 -0.013030119 -407.70771 0 1080745 -407.70771 -407.70771 -0.00031903333 0.0013685898 0.0032061772 -0.005531867 -407.70771 0 Loop time of 0.345641 on 1 procs for 787 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.707342883 -407.707707861 -407.707707861 Force two-norm initial, final = 0.548595 7.89384e-06 Force max component initial, final = 0.386775 4.74888e-06 Final line search alpha, max atom move = 1 4.74888e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27658 | 0.27658 | 0.27658 | 0.0 | 80.02 Neigh | 0.013696 | 0.013696 | 0.013696 | 0.0 | 3.96 Comm | 0.013982 | 0.013982 | 0.013982 | 0.0 | 4.05 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.19 Other | | 0.04059 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080745 -407.74873 -407.74873 -57.383265 -296.69853 479.97147 -355.42274 -407.74873 0 1080800 -407.74952 -407.74952 -4.154584 0.023422929 -6.6334595 -5.8537154 -407.74952 0 1080900 -407.74956 -407.74956 -0.74054972 -0.74768974 -0.67626318 -0.79769625 -407.74956 0 1081000 -407.74956 -407.74956 0.16931855 -0.1194633 0.030984656 0.5964343 -407.74956 0 1081100 -407.74957 -407.74957 -0.0061572615 -0.034810497 -0.026517293 0.042856005 -407.74957 0 1081109 -407.74957 -407.74957 -0.0019444704 -0.0058836604 -0.026078868 0.026129117 -407.74957 0 Loop time of 0.16566 on 1 procs for 364 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.748731779 -407.749565204 -407.749565204 Force two-norm initial, final = 0.579495 5.1364e-05 Force max component initial, final = 0.411951 2.24286e-05 Final line search alpha, max atom move = 1 2.24286e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12773 | 0.12773 | 0.12773 | 0.0 | 77.10 Neigh | 0.011659 | 0.011659 | 0.011659 | 0.0 | 7.04 Comm | 0.0069304 | 0.0069304 | 0.0069304 | 0.0 | 4.18 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.19 Other | | 0.01898 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 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 : 1081109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081109 -407.78944 -407.78944 -290.58233 -928.94274 499.36622 -442.17046 -407.78944 0 1081200 -407.79075 -407.79075 -0.80838399 -0.16866143 -0.32930274 -1.9271878 -407.79075 0 1081300 -407.79076 -407.79076 0.11741509 -1.0877063 1.2820739 0.15787763 -407.79076 0 1081400 -407.79076 -407.79076 -0.0044317918 0.24210695 -0.38972363 0.1343213 -407.79076 0 1081500 -407.79076 -407.79076 0.032356294 0.03261697 0.031353253 0.033098659 -407.79076 0 1081600 -407.79076 -407.79076 0.084775889 0.10172712 0.089019806 0.063580746 -407.79076 0 1081700 -407.79076 -407.79076 0.0046467488 0.013354565 -0.016084205 0.016669887 -407.79076 0 1081800 -407.79076 -407.79076 0.0017109155 0.0047174392 -0.0018670318 0.0022823391 -407.79076 0 1081900 -407.79076 -407.79076 4.4903434e-06 9.7790253e-07 7.8971582e-06 4.5959696e-06 -407.79076 0 1081952 -407.79076 -407.79076 1.9573226e-08 -3.2414671e-07 2.8283505e-07 1.0003134e-07 -407.79076 0 Loop time of 0.371199 on 1 procs for 843 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.7894385 -407.790759489 -407.790759489 Force two-norm initial, final = 0.987546 3.85553e-10 Force max component initial, final = 0.797233 2.78293e-10 Final line search alpha, max atom move = 1 2.78293e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29638 | 0.29638 | 0.29638 | 0.0 | 79.84 Neigh | 0.014647 | 0.014647 | 0.014647 | 0.0 | 3.95 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 4.03 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.18 Other | | 0.04444 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081952 -407.81584 -407.81584 -304.0639 -1116.769 504.21219 -299.63488 -407.81584 0 1082000 -407.8168 -407.8168 20.844123 11.66959 46.500233 4.3625454 -407.8168 0 1082100 -407.81683 -407.81683 -0.67573876 -3.0086236 3.0049528 -2.0235455 -407.81683 0 1082200 -407.81684 -407.81684 0.16855994 0.65680776 0.38337102 -0.53449894 -407.81684 0 1082300 -407.81684 -407.81684 0.053296438 -0.31660062 0.49758116 -0.021091233 -407.81684 0 1082400 -407.81684 -407.81684 -0.028043871 -0.027846524 -0.027654258 -0.028630831 -407.81684 0 1082499 -407.81684 -407.81684 8.8214169e-05 0.00021538437 -0.00012837396 0.0001776321 -407.81684 0 Loop time of 0.244508 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.815844639 -407.816836116 -407.816836116 Force two-norm initial, final = 1.08553 4.04816e-07 Force max component initial, final = 0.958219 1.84901e-07 Final line search alpha, max atom move = 1 1.84901e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18861 | 0.18861 | 0.18861 | 0.0 | 77.14 Neigh | 0.01347 | 0.01347 | 0.01347 | 0.0 | 5.51 Comm | 0.010635 | 0.010635 | 0.010635 | 0.0 | 4.35 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.04 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.19 Other | | 0.03125 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 1082499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082499 -407.81605 -407.81605 -86.774053 -855.4323 561.44183 33.668309 -407.81605 0 1082500 -407.8164 -407.8164 203.44938 96.166279 326.14465 188.03721 -407.8164 0 1082600 -407.81669 -407.81669 2.0331816 3.9554422 -1.254863 3.3989656 -407.81669 0 1082700 -407.81669 -407.81669 -6.0432331 -4.6299512 -5.4277419 -8.0720063 -407.81669 0 1082800 -407.81669 -407.81669 1.1570031 4.1812146 1.5049616 -2.2151669 -407.81669 0 1082900 -407.81669 -407.81669 -0.0069506479 -0.0043363229 -0.009313513 -0.0072021078 -407.81669 0 1083000 -407.81669 -407.81669 -1.6710818e-06 4.0140031e-06 -1.2839305e-06 -7.7433179e-06 -407.81669 0 1083091 -407.81669 -407.81669 2.6088451e-09 4.9797413e-09 -2.2500497e-09 5.0968438e-09 -407.81669 0 Loop time of 0.235179 on 1 procs for 592 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.816053365 -407.816692737 -407.816692737 Force two-norm initial, final = 0.880653 8.19799e-12 Force max component initial, final = 0.733842 4.37202e-12 Final line search alpha, max atom move = 1 4.37202e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18514 | 0.18514 | 0.18514 | 0.0 | 78.72 Neigh | 0.0096824 | 0.0096824 | 0.0096824 | 0.0 | 4.12 Comm | 0.010154 | 0.010154 | 0.010154 | 0.0 | 4.32 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.04 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.18 Other | | 0.0297 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 39 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083091 -407.78866 -407.78866 220.98765 -387.62245 647.83717 402.74824 -407.78866 0 1083100 -407.78976 -407.78976 -35.331343 -41.431902 -26.672824 -37.889303 -407.78976 0 1083200 -407.79006 -407.79006 7.6954808 7.5408894 10.365381 5.1801717 -407.79006 0 1083300 -407.79007 -407.79007 -0.3373646 -0.66219011 -0.30540496 -0.044498718 -407.79007 0 1083400 -407.79008 -407.79008 -0.63211798 -1.4771684 -0.32899196 -0.090193551 -407.79008 0 1083500 -407.79008 -407.79008 0.012284667 -0.052762167 -0.045444454 0.13506062 -407.79008 0 1083591 -407.79008 -407.79008 -0.00083463034 0.00097439036 0.00088896806 -0.0043672494 -407.79008 0 Loop time of 0.207742 on 1 procs for 500 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.788658518 -407.790076528 -407.790076528 Force two-norm initial, final = 0.746483 5.68209e-06 Force max component initial, final = 0.555739 3.74659e-06 Final line search alpha, max atom move = 1 3.74659e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15696 | 0.15696 | 0.15696 | 0.0 | 75.55 Neigh | 0.015899 | 0.015899 | 0.015899 | 0.0 | 7.65 Comm | 0.0093026 | 0.0093026 | 0.0093026 | 0.0 | 4.48 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.17 Other | | 0.02516 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083591 -407.74037 -407.74037 446.01968 -36.58375 699.97959 674.6632 -407.74037 0 1083600 -407.7424 -407.7424 -95.143416 -55.821944 -132.91086 -96.697443 -407.7424 0 1083700 -407.74307 -407.74307 -8.6420821 0.99102467 -18.514054 -8.403217 -407.74307 0 1083800 -407.74309 -407.74309 -0.049574016 0.29260312 0.85626099 -1.2975862 -407.74309 0 1083900 -407.74309 -407.74309 1.617356 0.73012613 0.6180065 3.5039353 -407.74309 0 1084000 -407.74309 -407.74309 -0.58650498 -0.26788316 -1.8945431 0.4029113 -407.74309 0 1084100 -407.74309 -407.74309 -0.019624121 -0.025213219 -0.0072766783 -0.026382466 -407.74309 0 1084200 -407.74309 -407.74309 -0.0062987425 0.010333141 -0.027570419 -0.0016589492 -407.74309 0 1084300 -407.74309 -407.74309 -0.00056364838 0.0018753786 -0.0027794733 -0.00078685049 -407.74309 0 1084400 -407.74309 -407.74309 -2.7599031e-06 -7.5060791e-06 -4.4831105e-06 3.7094803e-06 -407.74309 0 1084417 -407.74309 -407.74309 2.9843866e-05 5.034613e-05 9.1881783e-06 2.999729e-05 -407.74309 0 Loop time of 0.33488 on 1 procs for 826 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.740373638 -407.743088645 -407.743088645 Force two-norm initial, final = 0.85745 5.10441e-08 Force max component initial, final = 0.600592 4.32262e-08 Final line search alpha, max atom move = 1 4.32262e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26128 | 0.26128 | 0.26128 | 0.0 | 78.02 Neigh | 0.017283 | 0.017283 | 0.017283 | 0.0 | 5.16 Comm | 0.014427 | 0.014427 | 0.014427 | 0.0 | 4.31 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.04 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.18 Other | | 0.04114 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084417 -407.68062 -407.68062 353.48849 -85.630151 505.34973 640.74588 -407.68062 0 1084500 -407.68301 -407.68301 2.1821063 -2.2067887 -0.93353929 9.6866469 -407.68301 0 1084600 -407.68303 -407.68303 -1.5352449 -11.132724 0.20361826 6.3233712 -407.68303 0 1084700 -407.68304 -407.68304 -0.17498567 0.057619401 -0.30846891 -0.27410751 -407.68304 0 1084800 -407.68304 -407.68304 0.014205766 -0.0052856725 0.0083565159 0.039546455 -407.68304 0 1084870 -407.68304 -407.68304 0.0065280962 0.034475323 0.0010950024 -0.015986037 -407.68304 0 Loop time of 0.19884 on 1 procs for 453 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.680617699 -407.683036161 -407.683036161 Force two-norm initial, final = 0.727902 5.10657e-05 Force max component initial, final = 0.549978 2.96079e-05 Final line search alpha, max atom move = 1 2.96079e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14663 | 0.14663 | 0.14663 | 0.0 | 73.74 Neigh | 0.01979 | 0.01979 | 0.01979 | 0.0 | 9.95 Comm | 0.008888 | 0.008888 | 0.008888 | 0.0 | 4.47 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.17 Other | | 0.02315 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084870 -407.61667 -407.61667 -42.666704 -487.14613 57.691879 301.45414 -407.61667 0 1084900 -407.61741 -407.61741 -19.704862 -24.624973 3.8489915 -38.338603 -407.61741 0 1085000 -407.61749 -407.61749 -1.1666483 -2.3671052 5.2166226 -6.3494625 -407.61749 0 1085100 -407.61749 -407.61749 0.54504305 1.0792711 -0.20419293 0.76005096 -407.61749 0 1085200 -407.61749 -407.61749 -0.28199141 -0.21470591 -0.28819525 -0.34307308 -407.61749 0 1085300 -407.61749 -407.61749 -0.027998354 0.06396258 -0.16397988 0.016022238 -407.61749 0 1085400 -407.61749 -407.61749 -0.098611997 0.0053483795 -0.16226364 -0.13892073 -407.61749 0 1085500 -407.61749 -407.61749 0.0010439832 0.045631378 0.015739477 -0.058238905 -407.61749 0 1085600 -407.61749 -407.61749 -0.033582211 0.0023318367 -0.060566412 -0.042512059 -407.61749 0 1085700 -407.61749 -407.61749 -0.00012694973 -8.4618826e-05 -0.00014290899 -0.00015332138 -407.61749 0 1085800 -407.61749 -407.61749 -9.1796612e-07 -2.1886807e-06 1.3789606e-06 -1.9441783e-06 -407.61749 0 1085815 -407.61749 -407.61749 1.1610585e-06 2.1018675e-06 3.2687494e-06 -1.8874413e-06 -407.61749 0 Loop time of 0.386027 on 1 procs for 945 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.616670763 -407.617494476 -407.617494476 Force two-norm initial, final = 0.504972 4.25482e-09 Force max component initial, final = 0.41827 2.80627e-09 Final line search alpha, max atom move = 1 2.80627e-09 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30676 | 0.30676 | 0.30676 | 0.0 | 79.47 Neigh | 0.011813 | 0.011813 | 0.011813 | 0.0 | 3.06 Comm | 0.016525 | 0.016525 | 0.016525 | 0.0 | 4.28 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.04 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.19 Other | | 0.05005 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085815 -407.5545 -407.5545 -379.53525 -778.95757 -344.25291 -15.39526 -407.5545 0 1085900 -407.55472 -407.55472 -8.612285 -12.457027 -14.02927 0.64944222 -407.55472 0 1086000 -407.55472 -407.55472 -6.5341457 -2.5839879 -1.4224129 -15.596036 -407.55472 0 1086100 -407.55472 -407.55472 -0.019034452 -0.024991284 -0.023758774 -0.0083532976 -407.55472 0 1086187 -407.55472 -407.55472 -0.031670523 -0.055233747 -0.021432311 -0.018345512 -407.55472 0 Loop time of 0.169005 on 1 procs for 372 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.554501607 -407.554724678 -407.554724678 Force two-norm initial, final = 0.732296 5.33292e-05 Force max component initial, final = 0.668829 4.74297e-05 Final line search alpha, max atom move = 1 4.74297e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12955 | 0.12955 | 0.12955 | 0.0 | 76.65 Neigh | 0.010696 | 0.010696 | 0.010696 | 0.0 | 6.33 Comm | 0.007376 | 0.007376 | 0.007376 | 0.0 | 4.36 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.19 Other | | 0.02101 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086187 -407.50002 -407.50002 -481.29318 -804.77421 -499.26546 -139.83986 -407.50002 0 1086200 -407.50024 -407.50024 -20.587819 -38.263392 -18.021427 -5.4786382 -407.50024 0 1086300 -407.50026 -407.50026 0.62160059 0.56905191 0.57072682 0.72502306 -407.50026 0 1086400 -407.50026 -407.50026 0.008266788 0.022062726 0.014433307 -0.011695669 -407.50026 0 1086500 -407.50026 -407.50026 0.015228681 0.01344732 0.03759423 -0.0053555067 -407.50026 0 1086540 -407.50026 -407.50026 5.7296259e-05 -0.0034598331 0.0061193279 -0.002487606 -407.50026 0 Loop time of 0.149382 on 1 procs for 353 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 = -407.500020735 -407.500259858 -407.500259858 Force two-norm initial, final = 0.822679 7.00906e-06 Force max component initial, final = 0.690815 5.25153e-06 Final line search alpha, max atom move = 1 5.25153e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11737 | 0.11737 | 0.11737 | 0.0 | 78.57 Neigh | 0.0064461 | 0.0064461 | 0.0064461 | 0.0 | 4.32 Comm | 0.006391 | 0.006391 | 0.006391 | 0.0 | 4.28 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.04 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.17 Other | | 0.01886 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086540 -407.45673 -407.45673 -390.93938 -639.08505 -437.60029 -96.132796 -407.45673 0 1086600 -407.45689 -407.45689 1.6499683 1.1445777 1.9285287 1.8767986 -407.45689 0 1086700 -407.45689 -407.45689 -0.11228353 -0.35266497 -0.005830164 0.021644537 -407.45689 0 1086800 -407.45689 -407.45689 -0.069977035 0.0093913824 -0.15018599 -0.069136496 -407.45689 0 1086900 -407.45689 -407.45689 -0.00046280451 -0.0070076841 0.0076594615 -0.0020401909 -407.45689 0 1086993 -407.45689 -407.45689 0.0045650929 0.008212556 0.01287052 -0.0073877976 -407.45689 0 Loop time of 0.20469 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.45673142 -407.456888781 -407.456888781 Force two-norm initial, final = 0.670499 1.46131e-05 Force max component initial, final = 0.548398 1.10423e-05 Final line search alpha, max atom move = 1 1.10423e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16232 | 0.16232 | 0.16232 | 0.0 | 79.30 Neigh | 0.0060732 | 0.0060732 | 0.0060732 | 0.0 | 2.97 Comm | 0.008754 | 0.008754 | 0.008754 | 0.0 | 4.28 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.19 Other | | 0.0271 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086993 -407.4279 -407.4279 -239.90393 -404.18932 -295.10237 -20.42011 -407.4279 0 1087000 -407.42796 -407.42796 -2.4943476 28.704945 -22.327699 -13.860289 -407.42796 0 1087100 -407.42797 -407.42797 -1.5403934 0.14295273 1.0697737 -5.8339068 -407.42797 0 1087200 -407.42797 -407.42797 1.5944424 2.1824022 1.881424 0.7195011 -407.42797 0 1087300 -407.42797 -407.42797 0.76735875 0.49921434 1.2627193 0.54014265 -407.42797 0 1087400 -407.42797 -407.42797 0.03506294 0.1416672 -0.087690747 0.051212363 -407.42797 0 1087500 -407.42797 -407.42797 0.0099443488 -0.00064616618 0.0089280245 0.021551188 -407.42797 0 1087600 -407.42797 -407.42797 0.0014880286 0.00058854912 0.0055479033 -0.0016723667 -407.42797 0 1087700 -407.42797 -407.42797 -1.0752709e-05 3.7259599e-05 1.9336622e-05 -8.8854348e-05 -407.42797 0 1087784 -407.42797 -407.42797 -5.3382377e-07 4.1113097e-06 2.4423708e-06 -8.1551518e-06 -407.42797 0 Loop time of 0.325544 on 1 procs for 791 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.427900139 -407.427966035 -407.427966035 Force two-norm initial, final = 0.43011 8.1194e-09 Force max component initial, final = 0.346736 6.99421e-09 Final line search alpha, max atom move = 1 6.99421e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26459 | 0.26459 | 0.26459 | 0.0 | 81.28 Neigh | 0.0039072 | 0.0039072 | 0.0039072 | 0.0 | 1.20 Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 4.19 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.04 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.21 Other | | 0.0426 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 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 : 1087784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087784 -407.41678 -407.41678 -68.18785 -144.2678 -110.41379 50.118043 -407.41678 0 1087800 -407.41679 -407.41679 -2.1970784 5.9012535 -9.1586836 -3.3338052 -407.41679 0 1087900 -407.41679 -407.41679 -0.68868302 -0.76694442 -0.13418995 -1.1649147 -407.41679 0 1088000 -407.41679 -407.41679 -0.051843338 0.024105221 -0.12803829 -0.05159694 -407.41679 0 1088100 -407.41679 -407.41679 -0.0087925204 -0.0055765389 -0.012735844 -0.0080651784 -407.41679 0 1088200 -407.41679 -407.41679 0.0026016551 0.0027568072 0.0024241726 0.0026239854 -407.41679 0 1088260 -407.41679 -407.41679 -5.6063882e-11 -1.2237275e-06 1.2741844e-06 -5.0625139e-08 -407.41679 0 Loop time of 0.193226 on 1 procs for 476 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.416775548 -407.416789897 -407.416789897 Force two-norm initial, final = 0.161843 2.17423e-09 Force max component initial, final = 0.12374 1.09287e-09 Final line search alpha, max atom move = 1 1.09287e-09 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15673 | 0.15673 | 0.15673 | 0.0 | 81.11 Neigh | 0.0019903 | 0.0019903 | 0.0019903 | 0.0 | 1.03 Comm | 0.0081234 | 0.0081234 | 0.0081234 | 0.0 | 4.20 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.04 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.19 Other | | 0.02595 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 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 : 1088260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088260 -407.42486 -407.42486 99.220202 113.54687 86.967638 97.146096 -407.42486 0 1088300 -407.42488 -407.42488 -2.7648112 -1.3390041 -4.707739 -2.2476905 -407.42488 0 1088400 -407.42488 -407.42488 -0.14100145 -0.18807156 -0.15279335 -0.082139452 -407.42488 0 1088500 -407.42488 -407.42488 -0.0095493993 0.031160267 -0.094175303 0.034366838 -407.42488 0 1088600 -407.42488 -407.42488 0.073868595 0.072436219 0.077891433 0.071278131 -407.42488 0 1088700 -407.42488 -407.42488 -2.466048e-06 0.0003247036 0.00015583195 -0.0004879337 -407.42488 0 1088800 -407.42488 -407.42488 -2.4539232e-07 -1.0593733e-06 -2.4226137e-08 3.4742242e-07 -407.42488 0 1088900 -407.42488 -407.42488 4.5812114e-08 2.6365037e-08 6.215364e-08 4.8917667e-08 -407.42488 0 1088955 -407.42488 -407.42488 -6.5998507e-09 5.8869814e-09 -2.0195771e-08 -5.4907622e-09 -407.42488 0 Loop time of 0.287971 on 1 procs for 695 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.424861854 -407.424882189 -407.424882189 Force two-norm initial, final = 0.148732 1.89475e-11 Force max component initial, final = 0.0973854 1.73222e-11 Final line search alpha, max atom move = 1 1.73222e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23478 | 0.23478 | 0.23478 | 0.0 | 81.53 Neigh | 0.0031836 | 0.0031836 | 0.0031836 | 0.0 | 1.11 Comm | 0.011816 | 0.011816 | 0.011816 | 0.0 | 4.10 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.04 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.19 Other | | 0.03754 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 1088955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088955 -407.45101 -407.45101 264.49454 371.63501 275.16122 146.68738 -407.45101 0 1089000 -407.4511 -407.4511 3.1084776 8.3600703 2.1465827 -1.1812202 -407.4511 0 1089100 -407.4511 -407.4511 0.0053309942 -0.38203363 -0.24744383 0.64547044 -407.4511 0 1089200 -407.4511 -407.4511 -0.27576579 -0.030281704 -0.50852659 -0.28848907 -407.4511 0 1089300 -407.4511 -407.4511 -0.14768182 -0.22156115 -0.18709643 -0.034387886 -407.4511 0 1089400 -407.4511 -407.4511 -0.031584231 0.14543374 -0.10333635 -0.13685008 -407.4511 0 1089500 -407.4511 -407.4511 0.06735569 0.015898169 0.023964171 0.16220473 -407.4511 0 1089600 -407.4511 -407.4511 -0.071587727 -0.11047755 -0.047558513 -0.056727122 -407.4511 0 1089700 -407.4511 -407.4511 0.019731362 0.020967322 0.016318417 0.021908345 -407.4511 0 1089800 -407.4511 -407.4511 1.2980954e-07 6.9986653e-06 -4.2898007e-06 -2.319436e-06 -407.4511 0 1089864 -407.4511 -407.4511 -8.4824881e-08 -3.351495e-07 5.172737e-07 -4.3659885e-07 -407.4511 0 Loop time of 0.358614 on 1 procs for 909 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.451014884 -407.4510991 -407.4510991 Force two-norm initial, final = 0.416828 1.26962e-09 Force max component initial, final = 0.318762 4.43732e-10 Final line search alpha, max atom move = 1 4.43732e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2904 | 0.2904 | 0.2904 | 0.0 | 80.98 Neigh | 0.0058627 | 0.0058627 | 0.0058627 | 0.0 | 1.63 Comm | 0.01508 | 0.01508 | 0.01508 | 0.0 | 4.21 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.04 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.19 Other | | 0.04646 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 1089864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089864 -407.49215 -407.49215 414.75698 612.96639 424.17585 207.12871 -407.49215 0 1089900 -407.49234 -407.49234 6.2800646 4.363888 10.689118 3.787188 -407.49234 0 1090000 -407.49235 -407.49235 0.56164065 0.93622687 0.049309468 0.6993856 -407.49235 0 1090100 -407.49235 -407.49235 -0.054306304 -0.049461604 -0.40117119 0.28771389 -407.49235 0 1090200 -407.49235 -407.49235 -0.29884962 -0.41337139 -0.19173462 -0.29144285 -407.49235 0 1090300 -407.49235 -407.49235 -0.00038665881 0.00070234835 -0.0040332675 0.0021709427 -407.49235 0 1090400 -407.49235 -407.49235 -3.2306897e-06 5.1835457e-07 -1.2052159e-05 1.8417357e-06 -407.49235 0 1090500 -407.49235 -407.49235 -1.1192994e-07 -6.9600692e-07 -6.6050264e-07 1.0207197e-06 -407.49235 0 1090600 -407.49235 -407.49235 6.8137842e-08 7.9938399e-08 4.6035785e-09 1.1987155e-07 -407.49235 0 1090700 -407.49235 -407.49235 7.0713453e-09 7.0869765e-09 1.1282474e-08 2.8445854e-09 -407.49235 0 1090778 -407.49235 -407.49235 -1.8038909e-12 -9.778971e-10 -4.9842021e-10 1.4709056e-09 -407.49235 0 Loop time of 0.357486 on 1 procs for 914 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.492151545 -407.492349379 -407.492349379 Force two-norm initial, final = 0.664842 2.26376e-12 Force max component initial, final = 0.525856 1.2623e-12 Final line search alpha, max atom move = 1 1.2623e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28841 | 0.28841 | 0.28841 | 0.0 | 80.68 Neigh | 0.007391 | 0.007391 | 0.007391 | 0.0 | 2.07 Comm | 0.014941 | 0.014941 | 0.014941 | 0.0 | 4.18 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.19 Other | | 0.04596 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1090778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090778 -407.54492 -407.54492 506.15063 787.21526 501.05318 230.18343 -407.54492 0 1090800 -407.54518 -407.54518 -45.975877 -42.773449 -94.760672 -0.39351061 -407.54518 0 1090900 -407.54521 -407.54521 -7.5216672 -1.4557815 -7.7421081 -13.367112 -407.54521 0 1091000 -407.54521 -407.54521 -0.026147223 0.22008924 -0.49017941 0.1916485 -407.54521 0 1091100 -407.54521 -407.54521 0.032039077 0.50616323 -0.10241647 -0.30762953 -407.54521 0 1091200 -407.54521 -407.54521 0.09265825 0.09710034 0.089564945 0.091309465 -407.54521 0 1091222 -407.54521 -407.54521 0.0095995554 0.0064841255 0.013311171 0.00900337 -407.54521 0 Loop time of 0.183353 on 1 procs for 444 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.544916956 -407.545207173 -407.545207173 Force two-norm initial, final = 0.82605 3.73821e-05 Force max component initial, final = 0.675539 1.14257e-05 Final line search alpha, max atom move = 1 1.14257e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1434 | 0.1434 | 0.1434 | 0.0 | 78.21 Neigh | 0.0094149 | 0.0094149 | 0.0094149 | 0.0 | 5.13 Comm | 0.0078273 | 0.0078273 | 0.0078273 | 0.0 | 4.27 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.17 Other | | 0.02234 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091222 -407.60646 -407.60646 427.63104 784.36664 381.01679 117.50969 -407.60646 0 1091300 -407.60668 -407.60668 3.2618675 3.7744938 8.3268674 -2.3157587 -407.60668 0 1091400 -407.60669 -407.60669 0.010608417 0.56410881 -2.0791259 1.5468424 -407.60669 0 1091500 -407.60669 -407.60669 -0.33012379 -0.80780696 -0.37066495 0.18810055 -407.60669 0 1091600 -407.60669 -407.60669 -0.052066203 0.19952242 0.28595912 -0.64168016 -407.60669 0 1091700 -407.60669 -407.60669 -0.003639533 -0.0052651608 0.0057877691 -0.011441207 -407.60669 0 1091800 -407.60669 -407.60669 0.0041659795 0.004993377 0.0038339456 0.0036706158 -407.60669 0 1091900 -407.60669 -407.60669 -0.00019616316 -0.00014103063 -0.00018655881 -0.00026090003 -407.60669 0 1091918 -407.60669 -407.60669 -0.00011537187 -0.00018786642 -6.7143473e-05 -9.1105722e-05 -407.60669 0 Loop time of 0.274852 on 1 procs for 696 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.606462836 -407.606686352 -407.606686352 Force two-norm initial, final = 0.756217 2.94926e-07 Force max component initial, final = 0.673336 1.61264e-07 Final line search alpha, max atom move = 1 1.61264e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22023 | 0.22023 | 0.22023 | 0.0 | 80.13 Neigh | 0.0072932 | 0.0072932 | 0.0072932 | 0.0 | 2.65 Comm | 0.011617 | 0.011617 | 0.011617 | 0.0 | 4.23 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.19 Other | | 0.03509 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091918 -407.67053 -407.67053 99.964669 487.61769 7.1689381 -194.89262 -407.67053 0 1092000 -407.67107 -407.67107 4.4781145 4.4060524 -0.80600175 9.8342927 -407.67107 0 1092100 -407.67108 -407.67108 -1.7705195 3.4283185 -2.3056613 -6.4342157 -407.67108 0 1092200 -407.67108 -407.67108 -0.94840811 -0.8870638 -1.7087973 -0.24936327 -407.67108 0 1092300 -407.67108 -407.67108 0.049760339 -0.20418809 0.36027668 -0.0068075725 -407.67108 0 1092400 -407.67108 -407.67108 -0.0088907418 -0.013821813 -0.0078896683 -0.0049607446 -407.67108 0 1092500 -407.67108 -407.67108 5.7215011e-05 6.1185328e-05 6.0644092e-05 4.9815613e-05 -407.67108 0 1092572 -407.67108 -407.67108 -3.4587445e-06 -3.2260662e-06 -3.4818308e-06 -3.6683365e-06 -407.67108 0 Loop time of 0.27065 on 1 procs for 654 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.670526525 -407.671084719 -407.671084719 Force two-norm initial, final = 0.459763 6.03539e-09 Force max component initial, final = 0.418718 3.1506e-09 Final line search alpha, max atom move = 1 3.1506e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2115 | 0.2115 | 0.2115 | 0.0 | 78.15 Neigh | 0.013691 | 0.013691 | 0.013691 | 0.0 | 5.06 Comm | 0.011621 | 0.011621 | 0.011621 | 0.0 | 4.29 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.18 Other | | 0.03327 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092572 -407.72791 -407.72791 -315.69675 60.297558 -451.0643 -556.32352 -407.72791 0 1092600 -407.72958 -407.72958 14.658419 58.415675 -4.1503757 -10.290043 -407.72958 0 1092700 -407.7297 -407.7297 5.2501495 8.8265104 4.4283414 2.4955968 -407.7297 0 1092800 -407.72971 -407.72971 -1.989187 -0.63863893 -3.4606796 -1.8682424 -407.72971 0 1092900 -407.72971 -407.72971 -0.3199741 -0.4874074 -0.10561054 -0.36690436 -407.72971 0 1093000 -407.72971 -407.72971 0.16816207 0.14893568 -0.045719587 0.40127013 -407.72971 0 1093028 -407.72971 -407.72971 0.039056671 0.10303536 -0.061761576 0.075896228 -407.72971 0 Loop time of 0.192745 on 1 procs for 456 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.727910547 -407.729708601 -407.729708601 Force two-norm initial, final = 0.639022 0.000129445 Force max component initial, final = 0.477745 8.84433e-05 Final line search alpha, max atom move = 1 8.84433e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14603 | 0.14603 | 0.14603 | 0.0 | 75.76 Neigh | 0.014906 | 0.014906 | 0.014906 | 0.0 | 7.73 Comm | 0.0084577 | 0.0084577 | 0.0084577 | 0.0 | 4.39 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.17 Other | | 0.02296 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093028 -407.77335 -407.77335 -454.65171 -19.813738 -688.32436 -655.81703 -407.77335 0 1093100 -407.7756 -407.7756 0.97136437 -3.9991468 5.7592938 1.1539461 -407.7756 0 1093200 -407.77562 -407.77562 -1.6101181 -1.799899 -1.3431812 -1.687274 -407.77562 0 1093300 -407.77562 -407.77562 -0.07529364 -0.19786962 -0.13164002 0.10362871 -407.77562 0 1093400 -407.77562 -407.77562 0.019755014 0.024011765 0.01737409 0.017879185 -407.77562 0 1093424 -407.77562 -407.77562 0.00033281724 -0.005419773 -0.002808961 0.0092271857 -407.77562 0 Loop time of 0.177652 on 1 procs for 396 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 = -407.773347466 -407.77561882 -407.77561882 Force two-norm initial, final = 0.836797 1.31998e-05 Force max component initial, final = 0.590958 7.92037e-06 Final line search alpha, max atom move = 1 7.92037e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13276 | 0.13276 | 0.13276 | 0.0 | 74.73 Neigh | 0.015499 | 0.015499 | 0.015499 | 0.0 | 8.72 Comm | 0.007792 | 0.007792 | 0.007792 | 0.0 | 4.39 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.15 Other | | 0.02127 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093424 -407.80165 -407.80165 -278.65714 313.32587 -678.36028 -470.937 -407.80165 0 1093500 -407.80301 -407.80301 1.8467681 9.5343417 -0.071821449 -3.9222161 -407.80301 0 1093600 -407.80302 -407.80302 0.63585004 0.68492942 0.54647496 0.67614574 -407.80302 0 1093700 -407.80302 -407.80302 0.11054331 0.083260449 0.0091392908 0.23923019 -407.80302 0 1093800 -407.80302 -407.80302 -0.068734003 -0.082812541 -0.082496908 -0.040892561 -407.80302 0 1093900 -407.80302 -407.80302 -0.0016110895 -7.7197288e-05 -0.00097665327 -0.003779418 -407.80302 0 1094000 -407.80302 -407.80302 -1.1527088e-05 -7.3719767e-06 -1.5561911e-05 -1.1647377e-05 -407.80302 0 1094100 -407.80302 -407.80302 -1.5922065e-07 -2.1392634e-07 -9.6709555e-08 -1.6702605e-07 -407.80302 0 1094168 -407.80302 -407.80302 -5.0183674e-08 -7.2563253e-08 2.1541128e-08 -9.9528898e-08 -407.80302 0 Loop time of 0.297552 on 1 procs for 744 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.80165276 -407.803024012 -407.803024012 Force two-norm initial, final = 0.769993 1.11488e-10 Force max component initial, final = 0.582205 8.54128e-11 Final line search alpha, max atom move = 1 8.54128e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23356 | 0.23356 | 0.23356 | 0.0 | 78.49 Neigh | 0.011499 | 0.011499 | 0.011499 | 0.0 | 3.86 Comm | 0.013013 | 0.013013 | 0.013013 | 0.0 | 4.37 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.19 Other | | 0.03882 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1094168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094168 -407.80602 -407.80602 9.2957613 791.26142 -591.08741 -172.28673 -407.80602 0 1094200 -407.80662 -407.80662 -22.884337 -51.919051 -9.2868609 -7.4470999 -407.80662 0 1094300 -407.80663 -407.80663 2.1077949 5.5823523 -0.755188 1.4962206 -407.80663 0 1094400 -407.80663 -407.80663 -1.3412784 -3.0111083 -0.33454167 -0.67818532 -407.80663 0 1094500 -407.80663 -407.80663 -0.056874312 0.2080149 -0.076416037 -0.3022218 -407.80663 0 1094600 -407.80664 -407.80664 -0.0020490515 -0.0027470387 -0.0014743931 -0.0019257229 -407.80664 0 1094700 -407.80664 -407.80664 -0.00011096921 0.00016650131 -0.00055269682 5.3287888e-05 -407.80664 0 1094710 -407.80664 -407.80664 -0.00013467063 -0.00014651868 -0.00024484332 -1.2649896e-05 -407.80664 0 Loop time of 0.228991 on 1 procs for 542 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.806019961 -407.806635004 -407.806635004 Force two-norm initial, final = 0.862649 2.73591e-07 Force max component initial, final = 0.678957 2.10203e-07 Final line search alpha, max atom move = 1 2.10203e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18447 | 0.18447 | 0.18447 | 0.0 | 80.56 Neigh | 0.0086145 | 0.0086145 | 0.0086145 | 0.0 | 3.76 Comm | 0.0089254 | 0.0089254 | 0.0089254 | 0.0 | 3.90 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.04 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.19 Other | | 0.02645 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2801 ave 2801 max 2801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 33 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 : 1094710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094710 -407.78471 -407.78471 230.73619 1095.4863 -524.03297 120.7552 -407.78471 0 1094800 -407.78547 -407.78547 0.10067927 8.6912807 -16.697153 8.3079097 -407.78547 0 1094900 -407.78548 -407.78548 -0.060895271 0.082473027 -0.25395805 -0.011200793 -407.78548 0 1095000 -407.78548 -407.78548 -0.14636276 0.057941619 -0.0082559956 -0.48877391 -407.78548 0 1095100 -407.78548 -407.78548 -0.11627924 -0.28747608 -0.054665653 -0.0066959702 -407.78548 0 1095200 -407.78548 -407.78548 0.022882743 0.011569121 0.030432359 0.026646749 -407.78548 0 1095300 -407.78548 -407.78548 -0.0075079597 -0.0089849449 -0.0026646342 -0.0108743 -407.78548 0 1095400 -407.78548 -407.78548 0.00059347612 -0.0044635724 0.0014596302 0.0047843706 -407.78548 0 1095500 -407.78548 -407.78548 1.3253212e-08 9.2505728e-08 1.5179735e-07 -2.0454344e-07 -407.78548 0 1095517 -407.78548 -407.78548 -4.1265215e-08 -1.2511301e-06 1.509926e-06 -3.8259149e-07 -407.78548 0 Loop time of 0.349369 on 1 procs for 807 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.784708429 -407.785476444 -407.785476444 Force two-norm initial, final = 1.04931 1.7215e-09 Force max component initial, final = 0.939988 1.29654e-09 Final line search alpha, max atom move = 1 1.29654e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28428 | 0.28428 | 0.28428 | 0.0 | 81.37 Neigh | 0.0073791 | 0.0073791 | 0.0073791 | 0.0 | 2.11 Comm | 0.013931 | 0.013931 | 0.013931 | 0.0 | 3.99 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.18 Other | | 0.04304 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095517 -407.7473 -407.7473 234.91349 951.26293 -509.58133 263.05887 -407.7473 0 1095600 -407.74827 -407.74827 -1.0804048 0.51548996 -1.9967223 -1.7599822 -407.74827 0 1095700 -407.74827 -407.74827 0.067267777 1.2530511 -1.255478 0.2042303 -407.74827 0 1095800 -407.74827 -407.74827 0.16555311 0.6166834 -0.15507356 0.035049484 -407.74827 0 1095900 -407.74827 -407.74827 -0.044062182 -0.042174854 -0.016046566 -0.073965125 -407.74827 0 1096000 -407.74827 -407.74827 -0.015597051 -0.021386699 -0.0092842287 -0.016120224 -407.74827 0 1096100 -407.74827 -407.74827 -0.00037437169 -1.6049368e-06 -0.00054069452 -0.00058081561 -407.74827 0 1096139 -407.74827 -407.74827 5.499693e-05 -7.3175668e-07 -2.3495195e-05 0.00018921774 -407.74827 0 Loop time of 0.2604 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.747300171 -407.748274508 -407.748274508 Force two-norm initial, final = 0.957852 1.64299e-07 Force max component initial, final = 0.816361 1.62408e-07 Final line search alpha, max atom move = 1 1.62408e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21004 | 0.21004 | 0.21004 | 0.0 | 80.66 Neigh | 0.0079679 | 0.0079679 | 0.0079679 | 0.0 | 3.06 Comm | 0.010519 | 0.010519 | 0.010519 | 0.0 | 4.04 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.17 Other | | 0.03133 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 1096139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096139 -407.70825 -407.70825 40.265355 394.15791 -489.16751 215.80566 -407.70825 0 1096200 -407.70884 -407.70884 4.499446 4.7626259 4.2526222 4.4830899 -407.70884 0 1096300 -407.70885 -407.70885 0.68466659 0.46177567 0.89760877 0.69461533 -407.70885 0 1096400 -407.70885 -407.70885 -0.18644844 -0.58809338 0.030754222 -0.002006173 -407.70885 0 1096500 -407.70885 -407.70885 0.34279672 0.16970255 -0.31554489 1.1742325 -407.70885 0 1096600 -407.70885 -407.70885 0.049401661 0.0085940872 0.014841535 0.12476936 -407.70885 0 1096696 -407.70885 -407.70885 0.0053128232 0.018809666 0.010543587 -0.013414784 -407.70885 0 Loop time of 0.234414 on 1 procs for 557 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.708245796 -407.708846431 -407.708846431 Force two-norm initial, final = 0.576442 2.2232e-05 Force max component initial, final = 0.419875 1.61404e-05 Final line search alpha, max atom move = 1 1.61404e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18711 | 0.18711 | 0.18711 | 0.0 | 79.82 Neigh | 0.0092173 | 0.0092173 | 0.0092173 | 0.0 | 3.93 Comm | 0.0096185 | 0.0096185 | 0.0096185 | 0.0 | 4.10 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.17 Other | | 0.02799 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 1096696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096696 -407.66454 -407.66454 -227.13522 -364.0894 -402.03399 84.717728 -407.66454 0 1096700 -407.6646 -407.6646 45.992545 28.376842 24.965402 84.635392 -407.6646 0 1096800 -407.66474 -407.66474 0.83501326 0.87082761 1.2909414 0.34327082 -407.66474 0 1096900 -407.66474 -407.66474 0.069682181 -0.14735534 0.2779419 0.078459983 -407.66474 0 1097000 -407.66474 -407.66474 -0.014443137 0.00070034081 -0.056662505 0.012632752 -407.66474 0 1097100 -407.66474 -407.66474 0.017190326 -0.02101904 0.0079284168 0.064661602 -407.66474 0 1097200 -407.66474 -407.66474 -0.00043474676 -0.00049384104 -0.00036109511 -0.00044930413 -407.66474 0 1097237 -407.66474 -407.66474 2.4182685e-06 -3.2260746e-06 5.9132198e-05 -4.8651318e-05 -407.66474 0 Loop time of 0.226143 on 1 procs for 541 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.664538311 -407.664736808 -407.664736808 Force two-norm initial, final = 0.474119 6.79526e-08 Force max component initial, final = 0.345101 5.07579e-08 Final line search alpha, max atom move = 1 5.07579e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18454 | 0.18454 | 0.18454 | 0.0 | 81.60 Neigh | 0.0041881 | 0.0041881 | 0.0041881 | 0.0 | 1.85 Comm | 0.0092583 | 0.0092583 | 0.0092583 | 0.0 | 4.09 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.17 Other | | 0.02769 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1097237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097237 -407.59695 -407.59695 -377.29074 -910.88016 -303.48156 82.489509 -407.59695 0 1097300 -407.59727 -407.59727 -0.022652554 0.79209525 0.003771945 -0.86382486 -407.59727 0 1097400 -407.59727 -407.59727 0.93408903 1.2619424 0.75025272 0.79007194 -407.59727 0 1097500 -407.59727 -407.59727 0.25316261 0.23084778 0.17772883 0.35091123 -407.59727 0 1097600 -407.59727 -407.59727 0.0057359224 -0.77840527 0.4032849 0.39232813 -407.59727 0 1097700 -407.59727 -407.59727 -0.23309167 -0.24319537 -0.33285215 -0.12322748 -407.59727 0 1097800 -407.59727 -407.59727 -0.00097013435 -0.0053519348 0.0015867142 0.00085481762 -407.59727 0 1097900 -407.59727 -407.59727 9.954967e-05 0.00030199011 -0.00022962269 0.00022628158 -407.59727 0 1098000 -407.59727 -407.59727 4.1038807e-08 1.3963951e-06 -1.2652167e-06 -8.0619716e-09 -407.59727 0 1098100 -407.59727 -407.59727 -1.6256634e-08 -9.4499832e-09 -1.1467747e-08 -2.7852172e-08 -407.59727 0 1098194 -407.59727 -407.59727 1.676794e-09 1.0716532e-09 6.9619129e-10 3.2625374e-09 -407.59727 0 Loop time of 0.386456 on 1 procs for 957 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.596954823 -407.597268854 -407.597268854 Force two-norm initial, final = 0.828602 4.01269e-12 Force max component initial, final = 0.781767 2.79887e-12 Final line search alpha, max atom move = 1 2.79887e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31716 | 0.31716 | 0.31716 | 0.0 | 82.07 Neigh | 0.0048411 | 0.0048411 | 0.0048411 | 0.0 | 1.25 Comm | 0.015715 | 0.015715 | 0.015715 | 0.0 | 4.07 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.18 Other | | 0.04792 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 1098194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098194 -407.50016 -407.50016 -446.78773 -1179.7496 -305.25224 144.63868 -407.50016 0 1098200 -407.50053 -407.50053 -23.276416 -125.35271 -192.36523 247.88869 -407.50053 0 1098300 -407.50067 -407.50067 -0.094794973 -1.5998962 -0.070359494 1.3858708 -407.50067 0 1098400 -407.50067 -407.50067 0.013990736 0.08186572 -0.085587598 0.045694087 -407.50067 0 1098500 -407.50067 -407.50067 -0.0012917729 0.0027838311 0.0050744022 -0.011733552 -407.50067 0 1098600 -407.50067 -407.50067 7.6865216e-05 3.7002397e-05 3.7259771e-05 0.00015633348 -407.50067 0 1098700 -407.50067 -407.50067 -2.4253061e-07 8.9918885e-07 1.4774087e-06 -3.1041894e-06 -407.50067 0 1098800 -407.50067 -407.50067 1.204557e-10 -3.7362196e-08 -4.045341e-09 4.1768904e-08 -407.50067 0 1098809 -407.50067 -407.50067 1.4993606e-08 8.1107112e-09 2.3995939e-08 1.2874169e-08 -407.50067 0 Loop time of 0.25624 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.500162867 -407.500669451 -407.500669451 Force two-norm initial, final = 1.05468 2.49338e-11 Force max component initial, final = 1.01226 2.05812e-11 Final line search alpha, max atom move = 1 2.05812e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20624 | 0.20624 | 0.20624 | 0.0 | 80.49 Neigh | 0.0077379 | 0.0077379 | 0.0077379 | 0.0 | 3.02 Comm | 0.01046 | 0.01046 | 0.01046 | 0.0 | 4.08 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.18 Other | | 0.03126 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098809 -407.53666 -407.53666 148.12237 -16.490407 578.52061 -117.66311 -407.53666 0 1098900 -407.5368 -407.5368 -0.64309437 -1.0227948 0.53997657 -1.4464648 -407.5368 0 1099000 -407.5368 -407.5368 0.12045249 0.10735288 0.11964959 0.13435499 -407.5368 0 1099100 -407.5368 -407.5368 0.0011801449 -6.5487868e-05 -0.0006268847 0.0042328074 -407.5368 0 1099200 -407.5368 -407.5368 -3.8138218e-05 -4.7218864e-05 -1.1136918e-05 -5.6058873e-05 -407.5368 0 1099223 -407.5368 -407.5368 -6.8969342e-08 -1.0715054e-07 -1.0489426e-08 -8.926806e-08 -407.5368 0 Loop time of 0.171849 on 1 procs for 414 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.536663739 -407.53679655 -407.53679655 Force two-norm initial, final = 0.50722 1.84285e-09 Force max component initial, final = 0.496242 5.51931e-10 Final line search alpha, max atom move = 1 5.51931e-10 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13854 | 0.13854 | 0.13854 | 0.0 | 80.62 Neigh | 0.0048323 | 0.0048323 | 0.0048323 | 0.0 | 2.81 Comm | 0.0070746 | 0.0070746 | 0.0070746 | 0.0 | 4.12 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.19 Other | | 0.02101 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 1099223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099223 -407.43521 -407.43521 -452.40588 -1134.2443 -388.05364 165.0803 -407.43521 0 1099300 -407.43569 -407.43569 2.467456 6.4736478 1.9431839 -1.0144637 -407.43569 0 1099400 -407.43569 -407.43569 0.12194945 -0.037996857 -0.10322203 0.50706723 -407.43569 0 1099500 -407.43569 -407.43569 -0.16468828 -0.072763268 -0.58580339 0.16450181 -407.43569 0 1099600 -407.43569 -407.43569 0.079498862 -0.014063932 -0.11790458 0.3704651 -407.43569 0 1099700 -407.43569 -407.43569 0.0014069605 -0.0027305552 0.0007167077 0.0062347289 -407.43569 0 1099790 -407.43569 -407.43569 8.1398479e-07 2.2801632e-06 3.1553468e-07 -1.5374355e-07 -407.43569 0 Loop time of 0.234723 on 1 procs for 567 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.435207509 -407.435686868 -407.435686868 Force two-norm initial, final = 1.03981 1.1769e-08 Force max component initial, final = 0.973033 2.41909e-09 Final line search alpha, max atom move = 1 2.41909e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1902 | 0.1902 | 0.1902 | 0.0 | 81.03 Neigh | 0.0058467 | 0.0058467 | 0.0058467 | 0.0 | 2.49 Comm | 0.0095274 | 0.0095274 | 0.0095274 | 0.0 | 4.06 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.18 Other | | 0.02866 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 1099790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099790 -407.33255 -407.33255 -429.49499 -1091.9921 -421.07951 224.58661 -407.33255 0 1099800 -407.33305 -407.33305 -0.089349361 -22.522118 21.372557 0.88151271 -407.33305 0 1099900 -407.33312 -407.33312 0.13035511 0.59309572 -0.62814957 0.42611919 -407.33312 0 1100000 -407.33312 -407.33312 0.2224116 0.25174805 0.17278137 0.24270539 -407.33312 0 1100100 -407.33312 -407.33312 0.012680671 -0.0028243339 0.042985449 -0.002119103 -407.33312 0 1100130 -407.33312 -407.33312 0.001044586 0.0023639752 -0.0023627378 0.0031325207 -407.33312 0 Loop time of 0.160511 on 1 procs for 340 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.332554421 -407.33312197 -407.33312197 Force two-norm initial, final = 1.0245 3.96264e-06 Force max component initial, final = 0.936507 2.68503e-06 Final line search alpha, max atom move = 1 2.68503e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12681 | 0.12681 | 0.12681 | 0.0 | 79.01 Neigh | 0.0069766 | 0.0069766 | 0.0069766 | 0.0 | 4.35 Comm | 0.006587 | 0.006587 | 0.006587 | 0.0 | 4.10 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.05 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.19 Other | | 0.01975 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100130 -407.23757 -407.23757 -291.70759 -868.26938 -349.95924 343.10586 -407.23757 0 1100200 -407.2383 -407.2383 3.8399797 5.0548878 13.917423 -7.4523713 -407.2383 0 1100300 -407.23832 -407.23832 0.57895798 1.7674597 1.2658418 -1.2964275 -407.23832 0 1100400 -407.23832 -407.23832 -0.62866769 0.073514161 -0.48900618 -1.4705111 -407.23832 0 1100500 -407.23832 -407.23832 -0.10944924 -0.53358955 -0.021249507 0.22649135 -407.23832 0 1100600 -407.23832 -407.23832 -0.0038362787 -0.010107274 0.0035370724 -0.0049386347 -407.23832 0 1100622 -407.23832 -407.23832 -0.00019191623 0.0085801642 -0.0072412384 -0.0019146745 -407.23832 0 Loop time of 0.220778 on 1 procs for 492 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.237568754 -407.238316674 -407.238316674 Force two-norm initial, final = 0.860403 1.00195e-05 Force max component initial, final = 0.744436 7.35841e-06 Final line search alpha, max atom move = 1 7.35841e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17169 | 0.17169 | 0.17169 | 0.0 | 77.77 Neigh | 0.014387 | 0.014387 | 0.014387 | 0.0 | 6.52 Comm | 0.0090935 | 0.0090935 | 0.0090935 | 0.0 | 4.12 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.16 Other | | 0.02518 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100622 -407.15305 -407.15305 -168.34562 -680.88166 -245.14378 420.9886 -407.15305 0 1100700 -407.15393 -407.15393 1.4142996 -14.336712 0.49045537 18.089155 -407.15393 0 1100800 -407.15394 -407.15394 -1.2349637 -0.60865581 -0.013742525 -3.0824928 -407.15394 0 1100900 -407.15394 -407.15394 -0.60654994 -0.3053212 -1.2856929 -0.22863569 -407.15394 0 1101000 -407.15394 -407.15394 0.28768682 0.15482334 0.37450658 0.33373055 -407.15394 0 1101100 -407.15394 -407.15394 -0.023709338 -0.086002014 0.037904709 -0.023030709 -407.15394 0 1101200 -407.15394 -407.15394 -0.0026910377 -0.016678181 -0.0023786838 0.010983751 -407.15394 0 1101300 -407.15394 -407.15394 -0.0021910186 0.0030976144 -0.016009824 0.0063391537 -407.15394 0 1101378 -407.15394 -407.15394 -0.00033725926 -0.00042268755 4.3388545e-05 -0.00063247876 -407.15394 0 Loop time of 0.325484 on 1 procs for 756 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.153049616 -407.153942652 -407.153942652 Force two-norm initial, final = 0.726577 7.0441e-07 Force max component initial, final = 0.583678 5.42005e-07 Final line search alpha, max atom move = 1 5.42005e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25914 | 0.25914 | 0.25914 | 0.0 | 79.62 Neigh | 0.014113 | 0.014113 | 0.014113 | 0.0 | 4.34 Comm | 0.013203 | 0.013203 | 0.013203 | 0.0 | 4.06 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.17 Other | | 0.03838 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101378 -407.08193 -407.08193 -84.734864 -522.06981 -154.12621 421.99143 -407.08193 0 1101400 -407.08269 -407.08269 -132.26054 -84.362846 -157.61791 -154.80086 -407.08269 0 1101500 -407.08278 -407.08278 -5.2293552 -10.173736 4.4485086 -9.9628384 -407.08278 0 1101600 -407.08278 -407.08278 -0.12215938 -0.34478594 -0.036065593 0.014373383 -407.08278 0 1101700 -407.08278 -407.08278 0.019301507 0.012685767 -0.0086834921 0.053902246 -407.08278 0 1101723 -407.08278 -407.08278 -0.00031532328 -0.0049845786 6.2728015e-05 0.0039758807 -407.08278 0 Loop time of 0.155575 on 1 procs for 345 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.081934054 -407.082780588 -407.082780588 Force two-norm initial, final = 0.601141 9.6656e-06 Force max component initial, final = 0.447509 4.27378e-06 Final line search alpha, max atom move = 1 4.27378e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12236 | 0.12236 | 0.12236 | 0.0 | 78.65 Neigh | 0.0087531 | 0.0087531 | 0.0087531 | 0.0 | 5.63 Comm | 0.0063624 | 0.0063624 | 0.0063624 | 0.0 | 4.09 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.18 Other | | 0.01777 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 34 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 : 1101723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101723 -407.02713 -407.02713 -18.170666 -354.15317 -92.335504 391.97667 -407.02713 0 1101800 -407.02782 -407.02782 -6.3616504 13.716276 -18.836061 -13.965166 -407.02782 0 1101900 -407.02784 -407.02784 -1.6998716 -2.6191268 -2.9209037 0.4404158 -407.02784 0 1102000 -407.02784 -407.02784 -0.012173375 -0.089106179 0.032964747 0.019621306 -407.02784 0 1102100 -407.02784 -407.02784 0.0038884374 0.023816311 0.037881753 -0.050032752 -407.02784 0 1102200 -407.02784 -407.02784 0.00012191596 4.1124512e-05 0.00017462088 0.00015000248 -407.02784 0 1102300 -407.02784 -407.02784 7.5970237e-08 2.923584e-07 4.1541792e-07 -4.7986561e-07 -407.02784 0 1102390 -407.02784 -407.02784 -1.337684e-09 -4.7253874e-10 -3.1696425e-09 -3.7087079e-10 -407.02784 0 Loop time of 0.295371 on 1 procs for 667 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.027128022 -407.02783639 -407.02783639 Force two-norm initial, final = 0.471531 3.38654e-12 Force max component initial, final = 0.335993 2.717e-12 Final line search alpha, max atom move = 1 2.717e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23509 | 0.23509 | 0.23509 | 0.0 | 79.59 Neigh | 0.013662 | 0.013662 | 0.013662 | 0.0 | 4.63 Comm | 0.011912 | 0.011912 | 0.011912 | 0.0 | 4.03 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.17 Other | | 0.03412 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102390 -406.99071 -406.99071 13.583506 -206.53052 -59.336756 306.61779 -406.99071 0 1102400 -406.99104 -406.99104 22.013997 121.05152 14.080055 -69.089583 -406.99104 0 1102500 -406.99115 -406.99115 -2.9097676 -9.44232 5.1862326 -4.4732155 -406.99115 0 1102600 -406.99115 -406.99115 0.83049524 2.8379071 -0.62017314 0.27375179 -406.99115 0 1102700 -406.99115 -406.99115 0.16706166 0.24251632 0.09920415 0.1594645 -406.99115 0 1102800 -406.99115 -406.99115 0.02472259 -0.061358146 0.5007399 -0.36521398 -406.99115 0 1102900 -406.99115 -406.99115 -0.052438306 0.032819322 0.010941499 -0.20107574 -406.99115 0 1103000 -406.99115 -406.99115 -0.0034975126 -0.023006382 -0.07593094 0.088444784 -406.99115 0 1103100 -406.99115 -406.99115 -0.00046574554 -0.03076124 0.027494002 0.0018700011 -406.99115 0 1103200 -406.99115 -406.99115 -0.0037682809 -0.0035912887 -0.0049457666 -0.0027677873 -406.99115 0 1103300 -406.99115 -406.99115 -6.140285e-06 1.4279419e-05 -7.2241174e-05 3.95409e-05 -406.99115 0 1103395 -406.99115 -406.99115 -7.2819104e-08 -8.1950024e-08 -8.7073779e-08 -4.943351e-08 -406.99115 0 Loop time of 0.424596 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.990707897 -406.991149981 -406.991149981 Force two-norm initial, final = 0.331654 1.38695e-10 Force max component initial, final = 0.262836 7.46437e-11 Final line search alpha, max atom move = 1 7.46437e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34604 | 0.34604 | 0.34604 | 0.0 | 81.50 Neigh | 0.010344 | 0.010344 | 0.010344 | 0.0 | 2.44 Comm | 0.016633 | 0.016633 | 0.016633 | 0.0 | 3.92 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.18 Other | | 0.05069 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103395 -406.97267 -406.97267 12.072093 -97.143165 -33.199928 166.55937 -406.97267 0 1103400 -406.97278 -406.97278 54.945548 103.65003 36.588815 24.597799 -406.97278 0 1103500 -406.97283 -406.97283 1.6424033 2.3422878 2.5702495 0.014672538 -406.97283 0 1103600 -406.97283 -406.97283 -1.855713 -1.8753467 -1.7478841 -1.943908 -406.97283 0 1103700 -406.97283 -406.97283 -0.23397926 0.48511623 -0.32934496 -0.85770905 -406.97283 0 1103800 -406.97283 -406.97283 -0.037403379 -0.037419381 -0.055384076 -0.019406681 -406.97283 0 1103900 -406.97283 -406.97283 -5.0516205e-05 0.00046601371 0.00093074568 -0.001548308 -406.97283 0 1103967 -406.97283 -406.97283 0.00061443412 0.0018649387 -0.00019666333 0.00017502696 -406.97283 0 Loop time of 0.242552 on 1 procs for 572 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.972666783 -406.972828756 -406.972828756 Force two-norm initial, final = 0.175294 1.62055e-06 Force max component initial, final = 0.142783 1.59884e-06 Final line search alpha, max atom move = 1 1.59884e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19628 | 0.19628 | 0.19628 | 0.0 | 80.92 Neigh | 0.0074151 | 0.0074151 | 0.0074151 | 0.0 | 3.06 Comm | 0.0096645 | 0.0096645 | 0.0096645 | 0.0 | 3.98 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.04 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.17 Other | | 0.02868 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 1103967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103967 -406.97171 -406.97171 1.2097943 -5.4317663 -1.7313819 10.792531 -406.97171 0 1104000 -406.97173 -406.97173 -0.82428754 -1.2885147 -1.161364 -0.022983857 -406.97173 0 1104100 -406.97173 -406.97173 -1.3053082 -2.5539365 0.18631995 -1.548308 -406.97173 0 1104200 -406.97173 -406.97173 -0.31804499 -0.39573954 -0.48788913 -0.070506294 -406.97173 0 1104300 -406.97173 -406.97173 -0.2029272 -0.14506503 -0.4231174 -0.040599161 -406.97173 0 1104400 -406.97173 -406.97173 0.16515597 0.1747103 0.2035178 0.1172398 -406.97173 0 1104500 -406.97173 -406.97173 0.011169447 0.041247654 0.0088795547 -0.016618866 -406.97173 0 1104600 -406.97173 -406.97173 0.009112293 0.006656396 0.0023112569 0.018369226 -406.97173 0 1104700 -406.97173 -406.97173 -0.00018349668 -0.00013556005 -0.00066170188 0.00024677189 -406.97173 0 1104719 -406.97173 -406.97173 -7.8966274e-05 0.00054136154 -0.00038788229 -0.00039037807 -406.97173 0 Loop time of 0.315499 on 1 procs for 752 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.971706835 -406.971734463 -406.971734463 Force two-norm initial, final = 0.0235632 3.71816e-06 Force max component initial, final = 0.00925218 7.86892e-07 Final line search alpha, max atom move = 1 7.86892e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26156 | 0.26156 | 0.26156 | 0.0 | 82.90 Neigh | 0.0034394 | 0.0034394 | 0.0034394 | 0.0 | 1.09 Comm | 0.012255 | 0.012255 | 0.012255 | 0.0 | 3.88 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.17 Other | | 0.03761 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1104719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104719 -406.98763 -406.98763 -7.7549769 86.659029 31.11695 -141.04091 -406.98763 0 1104800 -406.98776 -406.98776 -2.9255709 -3.0450716 -0.78653029 -4.9451109 -406.98776 0 1104900 -406.98776 -406.98776 -0.14233491 -0.041144031 0.51112697 -0.89698768 -406.98776 0 1105000 -406.98776 -406.98776 0.54360109 0.90507268 0.092445642 0.63328494 -406.98776 0 1105100 -406.98776 -406.98776 -0.011146573 -0.18540172 0.010850578 0.14111142 -406.98776 0 1105200 -406.98776 -406.98776 0.00012424958 2.9751429e-06 1.1254555e-05 0.00035851904 -406.98776 0 1105300 -406.98776 -406.98776 1.9662955e-05 2.4890579e-05 1.0295421e-05 2.3802864e-05 -406.98776 0 1105400 -406.98776 -406.98776 2.193865e-06 2.6852e-06 1.5519294e-06 2.3444655e-06 -406.98776 0 1105500 -406.98776 -406.98776 1.6075252e-09 5.0904161e-09 -5.5513961e-10 2.8729916e-10 -406.98776 0 1105600 -406.98776 -406.98776 -1.1044034e-09 -5.181116e-09 -2.4380038e-10 2.1117063e-09 -406.98776 0 1105613 -406.98776 -406.98776 4.8121317e-10 6.3864498e-10 3.8509451e-10 4.1990001e-10 -406.98776 0 Loop time of 0.373739 on 1 procs for 894 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.98763467 -406.987762366 -406.987762366 Force two-norm initial, final = 0.15103 1.22853e-12 Force max component initial, final = 0.120911 5.47461e-13 Final line search alpha, max atom move = 1 5.47461e-13 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30877 | 0.30877 | 0.30877 | 0.0 | 82.62 Neigh | 0.0049086 | 0.0049086 | 0.0049086 | 0.0 | 1.31 Comm | 0.01452 | 0.01452 | 0.01452 | 0.0 | 3.88 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.17 Other | | 0.0448 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1105613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105613 -407.02164 -407.02164 -12.506022 187.71496 58.834823 -284.06785 -407.02164 0 1105700 -407.02204 -407.02204 -3.1082364 -4.4553034 -2.8127704 -2.0566352 -407.02204 0 1105800 -407.02204 -407.02204 0.054236611 0.44647982 0.2140797 -0.49784969 -407.02204 0 1105900 -407.02204 -407.02204 -0.072570199 -0.006219338 -0.14377098 -0.067720282 -407.02204 0 1106000 -407.02204 -407.02204 -0.002964817 0.0086572856 0.025458307 -0.043010043 -407.02204 0 1106041 -407.02204 -407.02204 0.0024846854 -0.0024708872 0.0014020053 0.0085229383 -407.02204 0 Loop time of 0.188824 on 1 procs for 428 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.021642888 -407.022041332 -407.022041332 Force two-norm initial, final = 0.306267 7.88781e-06 Force max component initial, final = 0.243519 7.30697e-06 Final line search alpha, max atom move = 1 7.30697e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15187 | 0.15187 | 0.15187 | 0.0 | 80.43 Neigh | 0.0068841 | 0.0068841 | 0.0068841 | 0.0 | 3.65 Comm | 0.0075815 | 0.0075815 | 0.0075815 | 0.0 | 4.02 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.17 Other | | 0.02212 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1106041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106041 -407.07404 -407.07404 15.331702 326.66765 91.417884 -372.09043 -407.07404 0 1106100 -407.07467 -407.07467 -7.4589694 5.1671581 -36.861342 9.317276 -407.07467 0 1106200 -407.0747 -407.0747 -0.22809392 0.014989365 -0.2908568 -0.40841431 -407.0747 0 1106300 -407.0747 -407.0747 -0.08200146 0.30812436 -0.19115513 -0.36297361 -407.0747 0 1106400 -407.0747 -407.0747 -0.010528444 -0.01073892 -0.010433415 -0.010412995 -407.0747 0 1106434 -407.0747 -407.0747 -0.0022124274 -0.0013519846 -0.0040250725 -0.0012602252 -407.0747 0 Loop time of 0.183235 on 1 procs for 393 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.074039173 -407.074697029 -407.074697029 Force two-norm initial, final = 0.442955 4.09979e-06 Force max component initial, final = 0.318962 3.45028e-06 Final line search alpha, max atom move = 1 3.45028e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14335 | 0.14335 | 0.14335 | 0.0 | 78.23 Neigh | 0.011503 | 0.011503 | 0.011503 | 0.0 | 6.28 Comm | 0.0074897 | 0.0074897 | 0.0074897 | 0.0 | 4.09 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.15 Other | | 0.02055 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106434 -407.1431 -407.1431 80.680067 492.37245 146.75765 -397.0899 -407.1431 0 1106500 -407.14387 -407.14387 0.82984449 -6.6246814 -7.5832016 16.697416 -407.14387 0 1106600 -407.14388 -407.14388 0.97414723 1.2151165 0.7239897 0.98333553 -407.14388 0 1106700 -407.14388 -407.14388 0.0049830563 -0.0009053299 0.0029354801 0.012919019 -407.14388 0 1106800 -407.14388 -407.14388 0.00088377668 0.0033309713 0.0036813954 -0.0043610367 -407.14388 0 1106864 -407.14388 -407.14388 -4.0255581e-06 -3.7190463e-06 -4.26999e-06 -4.087638e-06 -407.14388 0 Loop time of 0.201751 on 1 procs for 430 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.14310271 -407.143883818 -407.143883818 Force two-norm initial, final = 0.566876 7.25001e-09 Force max component initial, final = 0.422052 3.66027e-09 Final line search alpha, max atom move = 1 3.66027e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15635 | 0.15635 | 0.15635 | 0.0 | 77.50 Neigh | 0.013794 | 0.013794 | 0.013794 | 0.0 | 6.84 Comm | 0.0083611 | 0.0083611 | 0.0083611 | 0.0 | 4.14 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.17 Other | | 0.02286 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106864 -407.2258 -407.2258 164.21436 651.37161 231.16772 -389.89623 -407.2258 0 1106900 -407.22656 -407.22656 -117.84457 -106.33725 -173.32058 -73.875879 -407.22656 0 1107000 -407.22661 -407.22661 1.7578847 1.2104849 4.7174343 -0.65426525 -407.22661 0 1107100 -407.22661 -407.22661 -0.77302022 -0.0876764 -1.3723878 -0.85899648 -407.22661 0 1107200 -407.22661 -407.22661 -0.32723872 -0.64038765 0.091773544 -0.43310207 -407.22661 0 1107300 -407.22661 -407.22661 -0.004745022 -0.0053895238 -0.0022610839 -0.0065844584 -407.22661 0 1107400 -407.22661 -407.22661 0.0020580777 0.0020836552 0.0019721119 0.002118466 -407.22661 0 1107500 -407.22661 -407.22661 -1.5487222e-07 -1.0605463e-05 1.4732155e-05 -4.5913083e-06 -407.22661 0 1107600 -407.22661 -407.22661 3.7577214e-07 3.5420562e-07 3.9947533e-07 3.7363548e-07 -407.22661 0 1107685 -407.22661 -407.22661 7.0049448e-09 -4.054132e-09 2.3974491e-08 1.0944753e-09 -407.22661 0 Loop time of 0.365288 on 1 procs for 821 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.225802999 -407.226608755 -407.226608755 Force two-norm initial, final = 0.688605 2.35361e-11 Force max component initial, final = 0.558347 2.05523e-11 Final line search alpha, max atom move = 1 2.05523e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29743 | 0.29743 | 0.29743 | 0.0 | 81.42 Neigh | 0.010456 | 0.010456 | 0.010456 | 0.0 | 2.86 Comm | 0.014106 | 0.014106 | 0.014106 | 0.0 | 3.86 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.17 Other | | 0.04255 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 41 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107685 -407.31931 -407.31931 280.22706 836.30528 336.41562 -332.03972 -407.31931 0 1107700 -407.31993 -407.31993 57.355945 175.59373 -9.6531177 6.1272207 -407.31993 0 1107800 -407.32 -407.32 -12.784179 -22.427212 -0.95330149 -14.972023 -407.32 0 1107900 -407.32 -407.32 0.023462762 -0.082395129 -0.33825483 0.49103825 -407.32 0 1108000 -407.32 -407.32 -0.0052452055 -0.023023341 -0.038359483 0.045647207 -407.32 0 1108100 -407.32 -407.32 7.2964428e-05 1.8948219e-05 0.000131461 6.8484068e-05 -407.32 0 1108200 -407.32 -407.32 -1.5301494e-08 -1.3030092e-08 -3.6959477e-08 4.0850863e-09 -407.32 0 1108300 -407.32 -407.32 1.5421538e-08 1.7185237e-08 1.9729474e-08 9.3499029e-09 -407.32 0 1108321 -407.32 -407.32 2.2083423e-09 4.6824253e-09 6.8163274e-10 1.2609688e-09 -407.32 0 Loop time of 0.272567 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.319305947 -407.320000796 -407.320000796 Force two-norm initial, final = 0.828757 5.41362e-12 Force max component initial, final = 0.71692 4.01298e-12 Final line search alpha, max atom move = 1 4.01298e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21871 | 0.21871 | 0.21871 | 0.0 | 80.24 Neigh | 0.010421 | 0.010421 | 0.010421 | 0.0 | 3.82 Comm | 0.01103 | 0.01103 | 0.01103 | 0.0 | 4.05 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.16 Other | | 0.03189 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108321 -407.42129 -407.42129 412.33905 1061.7672 415.48199 -240.23204 -407.42129 0 1108400 -407.42183 -407.42183 -3.6551211 -2.1413602 -5.3798539 -3.4441492 -407.42183 0 1108500 -407.42184 -407.42184 -0.31925797 -0.22446352 -0.24623021 -0.48708018 -407.42184 0 1108600 -407.42184 -407.42184 -0.081135214 -0.50879969 -0.12911968 0.39451372 -407.42184 0 1108700 -407.42184 -407.42184 -0.28063845 -0.24573009 -0.32005712 -0.27612814 -407.42184 0 1108800 -407.42184 -407.42184 -0.0010854879 -0.0007375153 -0.0055337502 0.0030148017 -407.42184 0 1108900 -407.42184 -407.42184 2.5504913e-06 2.8894509e-06 2.9460091e-06 1.816014e-06 -407.42184 0 1109000 -407.42184 -407.42184 3.7055992e-08 3.7801136e-08 4.8833888e-08 2.4532952e-08 -407.42184 0 1109061 -407.42184 -407.42184 -1.7665361e-08 -3.3742294e-08 -1.3613885e-08 -5.6399049e-09 -407.42184 0 Loop time of 0.307079 on 1 procs for 740 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.4212918 -407.421836791 -407.421836791 Force two-norm initial, final = 1.00136 3.25743e-11 Force max component initial, final = 0.910343 2.89224e-11 Final line search alpha, max atom move = 1 2.89224e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24807 | 0.24807 | 0.24807 | 0.0 | 80.78 Neigh | 0.0085638 | 0.0085638 | 0.0085638 | 0.0 | 2.79 Comm | 0.012507 | 0.012507 | 0.012507 | 0.0 | 4.07 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.19 Other | | 0.03728 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109061 -407.52365 -407.52365 427.27456 1115.2748 390.75056 -224.20165 -407.52365 0 1109100 -407.52417 -407.52417 15.314282 45.440672 -0.10564308 0.60781753 -407.52417 0 1109200 -407.52418 -407.52418 0.42296178 1.7155986 -3.3244956 2.8777824 -407.52418 0 1109300 -407.52418 -407.52418 0.21784169 0.22951874 0.011410321 0.41259602 -407.52418 0 1109400 -407.52418 -407.52418 0.26681259 0.51746369 0.26992044 0.013053635 -407.52418 0 1109500 -407.52418 -407.52418 0.01884648 0.039556738 0.036847508 -0.019864806 -407.52418 0 1109600 -407.52418 -407.52418 -0.00094055779 -0.0015444866 -0.0020177602 0.00074057347 -407.52418 0 1109700 -407.52418 -407.52418 4.8659358e-05 5.4361915e-05 5.4127862e-05 3.7488296e-05 -407.52418 0 1109755 -407.52418 -407.52418 -7.2881348e-07 -4.312165e-07 -9.9225918e-09 -1.7453014e-06 -407.52418 0 Loop time of 0.30063 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.523649037 -407.524176094 -407.524176094 Force two-norm initial, final = 1.03336 2.72077e-09 Force max component initial, final = 0.956474 1.49763e-09 Final line search alpha, max atom move = 1 1.49763e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23847 | 0.23847 | 0.23847 | 0.0 | 79.32 Neigh | 0.012583 | 0.012583 | 0.012583 | 0.0 | 4.19 Comm | 0.012473 | 0.012473 | 0.012473 | 0.0 | 4.15 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.04 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.18 Other | | 0.03646 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109755 -407.60965 -407.60965 347.42407 992.5397 299.03408 -249.30158 -407.60965 0 1109800 -407.61016 -407.61016 -3.0183332 -1.8832414 -2.7387612 -4.4329971 -407.61016 0 1109900 -407.61018 -407.61018 -0.54374009 -4.9688453 2.3950751 0.94254998 -407.61018 0 1110000 -407.61018 -407.61018 -0.3233194 -0.28054683 -0.2450299 -0.44438148 -407.61018 0 1110100 -407.61018 -407.61018 -0.14329167 -0.12761079 -0.19504766 -0.10721658 -407.61018 0 1110200 -407.61018 -407.61018 -0.0025435395 -0.0023435779 -0.00095073275 -0.0043363077 -407.61018 0 1110300 -407.61018 -407.61018 -1.7836437e-05 -2.0392738e-05 -1.8508253e-06 -3.1265747e-05 -407.61018 0 Loop time of 0.254695 on 1 procs for 545 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.609654596 -407.610175989 -407.610175989 Force two-norm initial, final = 0.91691 3.92769e-08 Force max component initial, final = 0.85146 2.6835e-08 Final line search alpha, max atom move = 1 2.6835e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20195 | 0.20195 | 0.20195 | 0.0 | 79.29 Neigh | 0.010812 | 0.010812 | 0.010812 | 0.0 | 4.25 Comm | 0.010275 | 0.010275 | 0.010275 | 0.0 | 4.03 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.03 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.18 Other | | 0.03112 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110300 -407.66514 -407.66514 354.9324 901.40103 314.44711 -151.05094 -407.66514 0 1110400 -407.66548 -407.66548 0.2827886 -1.1804424 3.2869882 -1.25818 -407.66548 0 1110500 -407.66549 -407.66549 -0.60479201 -0.6875214 0.46393395 -1.5907886 -407.66549 0 1110600 -407.66549 -407.66549 -0.018065442 -0.22142818 -0.040448701 0.20768056 -407.66549 0 1110700 -407.66549 -407.66549 0.0078090218 -0.058406796 0.055800158 0.026033704 -407.66549 0 1110800 -407.66549 -407.66549 0.0014208805 0.00063736635 0.0020285374 0.0015967379 -407.66549 0 1110900 -407.66549 -407.66549 3.3242248e-06 -6.851614e-06 1.0590915e-05 6.2333731e-06 -407.66549 0 1111000 -407.66549 -407.66549 -5.2363611e-06 -7.922933e-06 -1.5118661e-06 -6.2742841e-06 -407.66549 0 1111100 -407.66549 -407.66549 -1.380076e-07 -2.1963905e-07 -1.5027759e-07 -4.4106173e-08 -407.66549 0 1111200 -407.66549 -407.66549 4.5891835e-09 -4.150577e-09 2.1250061e-08 -3.3319336e-09 -407.66549 0 1111275 -407.66549 -407.66549 -3.3301726e-09 -1.5699334e-09 -4.3577e-09 -4.0628845e-09 -407.66549 0 Loop time of 0.421072 on 1 procs for 975 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.665141534 -407.665487448 -407.665487448 Force two-norm initial, final = 0.830742 5.5686e-12 Force max component initial, final = 0.77346 3.74019e-12 Final line search alpha, max atom move = 1 3.74019e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34513 | 0.34513 | 0.34513 | 0.0 | 81.96 Neigh | 0.006573 | 0.006573 | 0.006573 | 0.0 | 1.56 Comm | 0.01672 | 0.01672 | 0.01672 | 0.0 | 3.97 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.17 Other | | 0.0518 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111275 -407.69549 -407.69549 289.15665 561.13763 399.48868 -93.156374 -407.69549 0 1111300 -407.69563 -407.69563 25.061742 8.9355636 44.056081 22.193582 -407.69563 0 1111400 -407.69563 -407.69563 1.3933558 -2.4956039 -1.4934409 8.1691122 -407.69563 0 1111500 -407.69563 -407.69563 -1.1560901 -3.7869967 -0.79318706 1.1119135 -407.69563 0 1111600 -407.69564 -407.69564 0.034681091 -0.082716325 0.066246082 0.12051352 -407.69564 0 1111700 -407.69564 -407.69564 0.0028138603 0.0044653264 0.0046281478 -0.0006518932 -407.69564 0 1111800 -407.69564 -407.69564 0.00037405929 0.00057816983 0.0021470234 -0.0016030154 -407.69564 0 1111900 -407.69564 -407.69564 -2.6824513e-06 -6.505892e-05 3.0309895e-05 2.6701672e-05 -407.69564 0 1111938 -407.69564 -407.69564 -1.0481166e-08 3.3711657e-06 -1.7114543e-06 -1.6911548e-06 -407.69564 0 Loop time of 0.301314 on 1 procs for 663 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.695493894 -407.695635158 -407.695635158 Force two-norm initial, final = 0.59703 9.71343e-09 Force max component initial, final = 0.481612 2.89325e-09 Final line search alpha, max atom move = 1 2.89325e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24368 | 0.24368 | 0.24368 | 0.0 | 80.87 Neigh | 0.007508 | 0.007508 | 0.007508 | 0.0 | 2.49 Comm | 0.012125 | 0.012125 | 0.012125 | 0.0 | 4.02 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.19 Other | | 0.03733 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111938 -407.72135 -407.72135 7.765324 -158.08933 414.87856 -233.49326 -407.72135 0 1112000 -407.72178 -407.72178 -4.5081676 22.195424 -10.833973 -24.885954 -407.72178 0 1112100 -407.7218 -407.7218 -3.2748297 0.19657601 -1.3156349 -8.7054302 -407.7218 0 1112200 -407.7218 -407.7218 -0.362027 -0.6124411 -0.41395924 -0.059680664 -407.7218 0 1112300 -407.7218 -407.7218 0.00068812728 -0.0079445022 -0.0062872653 0.016296149 -407.7218 0 1112400 -407.7218 -407.7218 -0.063816728 -0.072962765 -0.057191748 -0.061295672 -407.7218 0 1112500 -407.7218 -407.7218 0.0031869121 0.0059246512 6.3057098e-05 0.003573028 -407.7218 0 1112600 -407.7218 -407.7218 8.5838791e-06 -0.00016255038 0.00026385915 -7.555714e-05 -407.7218 0 1112700 -407.7218 -407.7218 1.2599554e-08 -1.0401351e-07 -1.1103744e-07 2.5284962e-07 -407.7218 0 1112800 -407.7218 -407.7218 -2.4244629e-08 -1.1018712e-08 -2.0308465e-08 -4.1406709e-08 -407.7218 0 1112850 -407.7218 -407.7218 -1.1062106e-09 -6.8541685e-09 -2.1931154e-09 5.7286522e-09 -407.7218 0 Loop time of 0.425062 on 1 procs for 912 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.721353505 -407.721798988 -407.721798988 Force two-norm initial, final = 0.434928 9.11312e-12 Force max component initial, final = 0.35615 5.88474e-12 Final line search alpha, max atom move = 1 5.88474e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34042 | 0.34042 | 0.34042 | 0.0 | 80.09 Neigh | 0.013504 | 0.013504 | 0.013504 | 0.0 | 3.18 Comm | 0.017014 | 0.017014 | 0.017014 | 0.0 | 4.00 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.18 Other | | 0.05323 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112850 -407.75063 -407.75063 -257.12259 -805.70022 381.05678 -346.72432 -407.75063 0 1112900 -407.75146 -407.75146 25.73536 12.160815 -0.64375242 65.689017 -407.75146 0 1113000 -407.75149 -407.75149 -1.9512261 -1.565473 -5.0778084 0.7896032 -407.75149 0 1113100 -407.75149 -407.75149 -0.049419524 -0.0034084857 0.04521575 -0.19006584 -407.75149 0 1113200 -407.75149 -407.75149 -0.089753962 -0.13840501 0.034167432 -0.16502431 -407.75149 0 1113300 -407.75149 -407.75149 -0.01540235 -0.011851085 -0.0020894911 -0.032266474 -407.75149 0 1113400 -407.75149 -407.75149 -7.6281243e-05 -0.00018018083 -8.3798655e-05 3.513576e-05 -407.75149 0 1113425 -407.75149 -407.75149 0.00025726616 0.00057753618 0.00035920818 -0.00016494587 -407.75149 0 Loop time of 0.25663 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.750633721 -407.751492808 -407.751492808 Force two-norm initial, final = 0.825069 6.03039e-07 Force max component initial, final = 0.691626 4.95913e-07 Final line search alpha, max atom move = 1 4.95913e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2021 | 0.2021 | 0.2021 | 0.0 | 78.75 Neigh | 0.012856 | 0.012856 | 0.012856 | 0.0 | 5.01 Comm | 0.010606 | 0.010606 | 0.010606 | 0.0 | 4.13 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.16 Other | | 0.03056 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113425 -407.76935 -407.76935 -303.31551 -1051.2413 387.03558 -245.74077 -407.76935 0 1113500 -407.77005 -407.77005 10.635154 11.445776 20.142266 0.31742147 -407.77005 0 1113600 -407.77005 -407.77005 0.32194676 -2.9387859 1.8422015 2.0624248 -407.77005 0 1113700 -407.77006 -407.77006 -0.031533949 -0.25490495 -0.015356746 0.17565984 -407.77006 0 1113800 -407.77006 -407.77006 0.017513049 0.017035532 0.0164334 0.019070214 -407.77006 0 1113900 -407.77006 -407.77006 7.9969761e-08 3.2234865e-08 1.4153504e-07 6.6139378e-08 -407.77006 0 1114000 -407.77006 -407.77006 -2.8830009e-08 -2.6189649e-08 -3.5543392e-08 -2.4756987e-08 -407.77006 0 1114076 -407.77006 -407.77006 -2.0010375e-09 -2.188478e-09 -8.992431e-10 -2.9153914e-09 -407.77006 0 Loop time of 0.291659 on 1 procs for 651 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.76934917 -407.770055384 -407.770055384 Force two-norm initial, final = 0.98634 3.5246e-12 Force max component initial, final = 0.902212 2.50164e-12 Final line search alpha, max atom move = 1 2.50164e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22653 | 0.22653 | 0.22653 | 0.0 | 77.67 Neigh | 0.013633 | 0.013633 | 0.013633 | 0.0 | 4.67 Comm | 0.013047 | 0.013047 | 0.013047 | 0.0 | 4.47 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.19 Other | | 0.03781 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114076 -407.76358 -407.76358 -114.44189 -843.34913 451.42482 48.598625 -407.76358 0 1114100 -407.76417 -407.76417 -0.40717252 -5.3986095 -3.7208154 7.8979073 -407.76417 0 1114200 -407.7642 -407.7642 1.7804527 1.1736427 1.1229798 3.0447356 -407.7642 0 1114300 -407.7642 -407.7642 -2.6455121 -0.38389685 -3.587515 -3.9651243 -407.7642 0 1114400 -407.7642 -407.7642 -0.19060004 -0.13078328 -0.61017272 0.16915589 -407.7642 0 1114500 -407.7642 -407.7642 -0.024691145 0.057882781 -0.043796465 -0.088159751 -407.7642 0 1114600 -407.7642 -407.7642 -0.10001922 -0.082734185 -0.12986595 -0.087457515 -407.7642 0 1114700 -407.7642 -407.7642 -0.029598036 -0.046567817 -0.0036195838 -0.038606706 -407.7642 0 1114800 -407.7642 -407.7642 0.057401072 0.068688309 0.015559332 0.087955575 -407.7642 0 1114900 -407.7642 -407.7642 0.00031621486 0.00017110854 0.00042457011 0.00035296593 -407.7642 0 1115000 -407.7642 -407.7642 1.5734736e-07 -2.6822125e-06 2.3541218e-06 8.0013277e-07 -407.7642 0 1115100 -407.7642 -407.7642 5.6662354e-08 4.388301e-08 -1.14e-07 2.4010405e-07 -407.7642 0 1115128 -407.7642 -407.7642 4.6151485e-08 -2.2721393e-08 -5.4874891e-08 2.1605074e-07 -407.7642 0 Loop time of 0.43933 on 1 procs for 1052 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.763579014 -407.764204746 -407.764204746 Force two-norm initial, final = 0.824556 1.9868e-10 Force max component initial, final = 0.723645 1.85363e-10 Final line search alpha, max atom move = 1 1.85363e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34926 | 0.34926 | 0.34926 | 0.0 | 79.50 Neigh | 0.010995 | 0.010995 | 0.010995 | 0.0 | 2.50 Comm | 0.018746 | 0.018746 | 0.018746 | 0.0 | 4.27 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.04 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.19 Other | | 0.05936 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115128 -407.7316 -407.7316 194.53368 -372.55325 538.36719 417.78711 -407.7316 0 1115200 -407.73306 -407.73306 4.4455536 0.83436678 7.7158475 4.7864465 -407.73306 0 1115300 -407.73309 -407.73309 -0.20569382 -0.072525203 -0.43918882 -0.10536744 -407.73309 0 1115400 -407.73309 -407.73309 -0.15033661 -1.1201941 0.72915409 -0.059969781 -407.73309 0 1115500 -407.73309 -407.73309 -0.053296515 -0.035549862 -0.073630613 -0.050709071 -407.73309 0 1115600 -407.73309 -407.73309 2.4516283e-05 2.0278183e-05 3.7684315e-05 1.5586351e-05 -407.73309 0 1115700 -407.73309 -407.73309 9.1655227e-07 6.3323619e-07 1.2440455e-07 1.9920161e-06 -407.73309 0 1115800 -407.73309 -407.73309 -1.4248456e-08 -2.3341492e-08 -1.3973737e-08 -5.4301387e-09 -407.73309 0 1115808 -407.73309 -407.73309 -1.8951024e-09 -1.8535897e-08 1.3639358e-08 -7.8876831e-10 -407.73309 0 Loop time of 0.29389 on 1 procs for 680 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.731600215 -407.73308767 -407.73308767 Force two-norm initial, final = 0.680531 2.0112e-11 Force max component initial, final = 0.461934 1.59144e-11 Final line search alpha, max atom move = 1 1.59144e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22869 | 0.22869 | 0.22869 | 0.0 | 77.81 Neigh | 0.012643 | 0.012643 | 0.012643 | 0.0 | 4.30 Comm | 0.012963 | 0.012963 | 0.012963 | 0.0 | 4.41 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.04 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.20 Other | | 0.0389 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115808 -407.67991 -407.67991 310.71512 -109.6537 448.95648 592.84259 -407.67991 0 1115900 -407.68194 -407.68194 26.199878 32.233409 2.928169 43.438055 -407.68194 0 1116000 -407.68197 -407.68197 1.8640214 -0.27638604 4.1090445 1.7594057 -407.68197 0 1116100 -407.68197 -407.68197 -0.16673726 -0.1577158 -0.13979026 -0.20270572 -407.68197 0 1116200 -407.68197 -407.68197 -0.0061628944 -0.0058239376 -0.006051657 -0.0066130887 -407.68197 0 1116289 -407.68197 -407.68197 6.7270541e-05 5.628374e-05 7.1985572e-05 7.3542312e-05 -407.68197 0 Loop time of 0.250623 on 1 procs for 481 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679907186 -407.681965769 -407.681965769 Force two-norm initial, final = 0.667073 1.09194e-07 Force max component initial, final = 0.508779 6.31182e-08 Final line search alpha, max atom move = 1 6.31182e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18724 | 0.18724 | 0.18724 | 0.0 | 74.71 Neigh | 0.019153 | 0.019153 | 0.019153 | 0.0 | 7.64 Comm | 0.011312 | 0.011312 | 0.011312 | 0.0 | 4.51 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.17 Other | | 0.03241 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116289 -407.61615 -407.61615 96.088999 -267.28834 102.87691 452.67842 -407.61615 0 1116300 -407.61718 -407.61718 37.395081 16.626027 289.64958 -194.09037 -407.61718 0 1116400 -407.61748 -407.61748 11.787116 29.441249 7.0291017 -1.1090013 -407.61748 0 1116500 -407.61749 -407.61749 -2.8126998 -7.9820123 2.0646679 -2.5207551 -407.61749 0 1116600 -407.61749 -407.61749 0.30739273 0.66022015 0.1288413 0.13311673 -407.61749 0 1116700 -407.61749 -407.61749 0.14473888 0.045680128 0.71321702 -0.32468051 -407.61749 0 1116744 -407.61749 -407.61749 -0.031040454 -0.03497839 -0.033292733 -0.024850238 -407.61749 0 Loop time of 0.260673 on 1 procs for 455 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.616148884 -407.617487156 -407.617487156 Force two-norm initial, final = 0.479417 5.45711e-05 Force max component initial, final = 0.388603 3.00379e-05 Final line search alpha, max atom move = 1 3.00379e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19051 | 0.19051 | 0.19051 | 0.0 | 73.08 Neigh | 0.024427 | 0.024427 | 0.024427 | 0.0 | 9.37 Comm | 0.012018 | 0.012018 | 0.012018 | 0.0 | 4.61 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.19 Other | | 0.03315 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116744 -407.54785 -407.54785 -299.39669 -678.13747 -331.42425 111.37167 -407.54785 0 1116800 -407.54821 -407.54821 9.5800349 14.943845 9.6409987 4.1552609 -407.54821 0 1116900 -407.54823 -407.54823 1.9606741 -0.024433707 1.8707391 4.0357169 -407.54823 0 1117000 -407.54823 -407.54823 0.43045616 0.61215888 0.512147 0.16706259 -407.54823 0 1117100 -407.54823 -407.54823 0.017325169 0.11330399 -0.32990457 0.26857609 -407.54823 0 1117200 -407.54823 -407.54823 0.24534113 0.13347941 0.43483595 0.16770802 -407.54823 0 1117300 -407.54823 -407.54823 0.064928978 0.1676441 0.030830122 -0.0036872869 -407.54823 0 1117400 -407.54823 -407.54823 0.02201715 0.015332791 0.019081574 0.031637085 -407.54823 0 1117500 -407.54823 -407.54823 0.015955539 0.017784887 0.013988155 0.016093575 -407.54823 0 1117508 -407.54823 -407.54823 0.00019047317 -6.5773292e-05 0.00071180193 -7.4609113e-05 -407.54823 0 Loop time of 0.397237 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.547852313 -407.548230704 -407.548230704 Force two-norm initial, final = 0.657938 2.73426e-06 Force max component initial, final = 0.582221 6.35498e-07 Final line search alpha, max atom move = 1 6.35498e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31151 | 0.31151 | 0.31151 | 0.0 | 78.42 Neigh | 0.013161 | 0.013161 | 0.013161 | 0.0 | 3.31 Comm | 0.01713 | 0.01713 | 0.01713 | 0.0 | 4.31 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.04 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.19 Other | | 0.05453 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 1117508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117508 -407.48245 -407.48245 -491.28651 -855.33047 -539.48134 -79.047727 -407.48245 0 1117600 -407.48264 -407.48264 -11.410894 -10.114304 -11.898146 -12.220232 -407.48264 0 1117700 -407.48264 -407.48264 0.16895087 0.17369109 0.45920796 -0.12604643 -407.48264 0 1117800 -407.48264 -407.48264 0.043141381 -0.02361756 0.15476077 -0.001719061 -407.48264 0 1117900 -407.48264 -407.48264 -0.00066419127 0.0067590342 0.006274713 -0.015026321 -407.48264 0 1118000 -407.48264 -407.48264 0.0027794804 0.010236357 0.0057524027 -0.0076503185 -407.48264 0 1118100 -407.48264 -407.48264 3.5923386e-05 0.00015876376 -0.0002481057 0.0001971121 -407.48264 0 1118200 -407.48264 -407.48264 9.7081106e-05 0.00015024759 0.00019403472 -5.303899e-05 -407.48264 0 1118231 -407.48264 -407.48264 6.5845199e-06 1.0682063e-05 9.191116e-06 -1.1961966e-07 -407.48264 0 Loop time of 0.34979 on 1 procs for 723 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.482445935 -407.482641543 -407.482641543 Force two-norm initial, final = 0.870986 2.05424e-08 Force max component initial, final = 0.734207 9.16944e-09 Final line search alpha, max atom move = 1 9.16944e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27915 | 0.27915 | 0.27915 | 0.0 | 79.80 Neigh | 0.0070581 | 0.0070581 | 0.0070581 | 0.0 | 2.02 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 4.26 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.20 Other | | 0.04789 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 1118231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118231 -407.42551 -407.42551 -451.13125 -766.58282 -502.89932 -83.911603 -407.42551 0 1118300 -407.42568 -407.42568 2.1178143 5.5189777 -6.4652219 7.2996871 -407.42568 0 1118400 -407.42568 -407.42568 0.052877726 0.02176332 0.33550549 -0.19863563 -407.42568 0 1118500 -407.42568 -407.42568 0.0023022259 -0.0080535217 0.0068496321 0.0081105672 -407.42568 0 1118533 -407.42568 -407.42568 -0.0010562334 -0.00034426576 -0.0045584456 0.0017340113 -407.42568 0 Loop time of 0.144788 on 1 procs for 302 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.425510798 -407.425678705 -407.425678705 Force two-norm initial, final = 0.790355 4.70642e-06 Force max component initial, final = 0.657794 3.91077e-06 Final line search alpha, max atom move = 1 3.91077e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11398 | 0.11398 | 0.11398 | 0.0 | 78.72 Neigh | 0.0057065 | 0.0057065 | 0.0057065 | 0.0 | 3.94 Comm | 0.0060148 | 0.0060148 | 0.0060148 | 0.0 | 4.15 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.17 Other | | 0.01879 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 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 : 1118533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118533 -407.38004 -407.38004 -346.66797 -595.99632 -401.04884 -42.958746 -407.38004 0 1118600 -407.38013 -407.38013 -1.152055 -2.3632587 -0.16389015 -0.92901604 -407.38013 0 1118700 -407.38013 -407.38013 -0.55245915 -0.33582324 -1.1009763 -0.22057796 -407.38013 0 1118800 -407.38013 -407.38013 -0.34524594 -0.11797834 0.31807751 -1.235837 -407.38013 0 1118900 -407.38013 -407.38013 -0.074084445 -0.057904053 -0.048034697 -0.11631459 -407.38013 0 1119000 -407.38013 -407.38013 -0.0014562329 -0.0066899101 -0.0050052696 0.007326481 -407.38013 0 1119059 -407.38013 -407.38013 0.0024763224 -4.7696568e-07 0.011587279 -0.0041578351 -407.38013 0 Loop time of 0.20816 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.380039763 -407.380134869 -407.380134869 Force two-norm initial, final = 0.617515 1.70492e-05 Force max component initial, final = 0.511251 9.9383e-06 Final line search alpha, max atom move = 1 9.9383e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16911 | 0.16911 | 0.16911 | 0.0 | 81.24 Neigh | 0.0034461 | 0.0034461 | 0.0034461 | 0.0 | 1.66 Comm | 0.008647 | 0.008647 | 0.008647 | 0.0 | 4.15 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.18 Other | | 0.0265 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 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 : 1119059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119059 -407.34957 -407.34957 -214.6445 -377.77032 -275.823 9.6598365 -407.34957 0 1119100 -407.34961 -407.34961 -3.4264336 -0.43524166 -5.6959621 -4.148097 -407.34961 0 1119200 -407.34961 -407.34961 -0.74047023 -0.38712186 -0.84159994 -0.99268888 -407.34961 0 1119300 -407.34961 -407.34961 0.00067990654 0.026010914 -0.0024030712 -0.021568123 -407.34961 0 1119400 -407.34961 -407.34961 -0.0038280705 -0.015896471 -0.027112378 0.031524638 -407.34961 0 1119427 -407.34961 -407.34961 -0.0079340988 -0.007497313 -0.0068593191 -0.0094456644 -407.34961 0 Loop time of 0.200031 on 1 procs for 368 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.34956836 -407.349610864 -407.349610864 Force two-norm initial, final = 0.40134 1.34523e-05 Force max component initial, final = 0.323975 8.09869e-06 Final line search alpha, max atom move = 1 8.09869e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16081 | 0.16081 | 0.16081 | 0.0 | 80.39 Neigh | 0.0039649 | 0.0039649 | 0.0039649 | 0.0 | 1.98 Comm | 0.0092559 | 0.0092559 | 0.0092559 | 0.0 | 4.63 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.04 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.20 Other | | 0.02553 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 1119427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119427 -407.33778 -407.33778 -67.006433 -136.75155 -109.30681 45.039057 -407.33778 0 1119500 -407.33779 -407.33779 6.3679616 5.5094327 6.6571769 6.937275 -407.33779 0 1119600 -407.33779 -407.33779 -0.029353744 -0.063908631 0.073932145 -0.098084747 -407.33779 0 1119700 -407.33779 -407.33779 -0.031806909 0.062162757 -0.16861434 0.011030856 -407.33779 0 1119800 -407.33779 -407.33779 0.00044100884 0.030513026 0.0091497361 -0.038339735 -407.33779 0 1119900 -407.33779 -407.33779 -0.0012814504 -0.0022538574 -0.0014034312 -0.00018706274 -407.33779 0 1120000 -407.33779 -407.33779 6.8303092e-05 0.0002971184 0.00053643985 -0.00062864897 -407.33779 0 1120100 -407.33779 -407.33779 2.8828164e-05 -4.6052604e-06 2.3527442e-05 6.7562311e-05 -407.33779 0 1120200 -407.33779 -407.33779 1.9372226e-08 -2.1974381e-09 2.2131445e-08 3.8182672e-08 -407.33779 0 1120249 -407.33779 -407.33779 6.3339779e-10 2.5668837e-09 1.0365933e-08 -1.1032623e-08 -407.33779 0 Loop time of 0.377306 on 1 procs for 822 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.337781118 -407.337791642 -407.337791642 Force two-norm initial, final = 0.155103 1.49689e-11 Force max component initial, final = 0.11726 9.45925e-12 Final line search alpha, max atom move = 1 9.45925e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31223 | 0.31223 | 0.31223 | 0.0 | 82.75 Neigh | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.26 Comm | 0.015026 | 0.015026 | 0.015026 | 0.0 | 3.98 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.19 Other | | 0.04825 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1120249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120249 -407.34641 -407.34641 85.921559 105.0318 85.379166 67.35371 -407.34641 0 1120300 -407.34642 -407.34642 1.9503594 3.2091856 0.6976268 1.9442659 -407.34642 0 1120400 -407.34642 -407.34642 0.11585727 0.12498656 0.086697232 0.13588803 -407.34642 0 1120500 -407.34642 -407.34642 0.015866064 0.018722253 0.018584503 0.010291435 -407.34642 0 1120544 -407.34642 -407.34642 0.018439786 0.012237309 0.031267683 0.011814368 -407.34642 0 Loop time of 0.132513 on 1 procs for 295 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.346411819 -407.346421579 -407.346421579 Force two-norm initial, final = 0.129812 3.08816e-05 Force max component initial, final = 0.0900574 2.68109e-05 Final line search alpha, max atom move = 1 2.68109e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10713 | 0.10713 | 0.10713 | 0.0 | 80.84 Neigh | 0.0020673 | 0.0020673 | 0.0020673 | 0.0 | 1.56 Comm | 0.0053883 | 0.0053883 | 0.0053883 | 0.0 | 4.07 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.04 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.22 Other | | 0.01759 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1120544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120544 -407.37408 -407.37408 231.52898 344.49804 256.21317 93.875742 -407.37408 0 1120600 -407.37413 -407.37413 6.2019501 2.873887 0.41450495 15.317458 -407.37413 0 1120700 -407.37413 -407.37413 -1.1979257 -0.67969829 -1.5447041 -1.3693747 -407.37413 0 1120800 -407.37413 -407.37413 -0.020766022 0.027070773 -0.13613422 0.04676538 -407.37413 0 1120900 -407.37413 -407.37413 0.1223379 0.3306062 0.21719361 -0.1807861 -407.37413 0 1120996 -407.37413 -407.37413 -0.0072666683 -0.00081537299 -0.012997662 -0.00798697 -407.37413 0 Loop time of 0.202267 on 1 procs for 452 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.37408364 -407.3741282 -407.3741282 Force two-norm initial, final = 0.377067 1.46939e-05 Force max component initial, final = 0.295401 1.11463e-05 Final line search alpha, max atom move = 1 1.11463e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16204 | 0.16204 | 0.16204 | 0.0 | 80.11 Neigh | 0.0045211 | 0.0045211 | 0.0045211 | 0.0 | 2.24 Comm | 0.0085413 | 0.0085413 | 0.0085413 | 0.0 | 4.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.19 Other | | 0.02672 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1120996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120996 -407.41732 -407.41732 363.73538 568.78799 387.44745 134.9707 -407.41732 0 1121000 -407.41738 -407.41738 -0.10508972 -19.248019 43.772649 -24.8399 -407.41738 0 1121100 -407.41743 -407.41743 -1.2496276 -0.66042403 -3.5926174 0.50415868 -407.41743 0 1121200 -407.41743 -407.41743 -0.018083872 0.061598145 0.053269927 -0.16911969 -407.41743 0 1121300 -407.41743 -407.41743 -0.049099761 -0.072331335 -0.046584092 -0.028383857 -407.41743 0 1121400 -407.41743 -407.41743 -0.00041106908 -0.0013027734 -0.00092569209 0.00099525822 -407.41743 0 1121500 -407.41743 -407.41743 9.6454253e-07 -8.4629978e-06 -3.2639059e-06 1.4620531e-05 -407.41743 0 1121510 -407.41743 -407.41743 1.9567575e-05 2.7480575e-05 1.5609343e-05 1.5612807e-05 -407.41743 0 Loop time of 0.213602 on 1 procs for 514 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.417316854 -407.417428467 -407.417428467 Force two-norm initial, final = 0.601857 3.06934e-08 Force max component initial, final = 0.487805 2.35687e-08 Final line search alpha, max atom move = 1 2.35687e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16946 | 0.16946 | 0.16946 | 0.0 | 79.34 Neigh | 0.0074158 | 0.0074158 | 0.0074158 | 0.0 | 3.47 Comm | 0.0090578 | 0.0090578 | 0.0090578 | 0.0 | 4.24 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.04 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.18 Other | | 0.02719 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 1121510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121510 -407.47245 -407.47245 465.37802 743.91549 491.46194 160.75663 -407.47245 0 1121600 -407.47264 -407.47264 -0.96563181 0.12094867 -1.8331441 -1.1847 -407.47264 0 1121700 -407.47264 -407.47264 0.17430699 0.025590316 0.25936279 0.23796786 -407.47264 0 1121800 -407.47264 -407.47264 0.11666322 0.043385226 0.17465107 0.13195335 -407.47264 0 1121900 -407.47264 -407.47264 0.0032185379 0.0092460418 -0.00038214416 0.00079171619 -407.47264 0 1122000 -407.47264 -407.47264 8.7395088e-05 0.00026804697 0.00015684765 -0.00016270936 -407.47264 0 1122100 -407.47264 -407.47264 6.5975847e-05 5.8141394e-05 0.00015272458 -1.2938428e-05 -407.47264 0 1122138 -407.47264 -407.47264 -2.7894074e-07 2.010146e-07 -7.3286678e-07 -3.0497003e-07 -407.47264 0 Loop time of 0.260354 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.472454644 -407.472642707 -407.472642707 Force two-norm initial, final = 0.777724 2.62752e-09 Force max component initial, final = 0.638161 6.28815e-10 Final line search alpha, max atom move = 1 6.28815e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20824 | 0.20824 | 0.20824 | 0.0 | 79.98 Neigh | 0.0070577 | 0.0070577 | 0.0070577 | 0.0 | 2.71 Comm | 0.011072 | 0.011072 | 0.011072 | 0.0 | 4.25 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.18 Other | | 0.03343 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122138 -407.53672 -407.53672 521.76761 854.27058 550.13532 160.89692 -407.53672 0 1122200 -407.53695 -407.53695 -5.2047251 -3.0900823 -10.331964 -2.1921287 -407.53695 0 1122300 -407.53696 -407.53696 0.36372991 0.5031581 0.48979169 0.098239939 -407.53696 0 1122400 -407.53696 -407.53696 0.30790228 0.30629949 -0.087092358 0.70449969 -407.53696 0 1122500 -407.53696 -407.53696 -0.044817952 0.38650039 -0.32236552 -0.19858872 -407.53696 0 1122600 -407.53696 -407.53696 -0.04555345 -0.059535728 -0.041062649 -0.036061973 -407.53696 0 1122684 -407.53696 -407.53696 -0.00064325751 -0.00043421337 -0.00014985308 -0.0013457061 -407.53696 0 Loop time of 0.270881 on 1 procs for 546 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.536721662 -407.536955359 -407.536955359 Force two-norm initial, final = 0.883336 1.46079e-06 Force max component initial, final = 0.73307 1.15534e-06 Final line search alpha, max atom move = 1 1.15534e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21927 | 0.21927 | 0.21927 | 0.0 | 80.95 Neigh | 0.0078964 | 0.0078964 | 0.0078964 | 0.0 | 2.92 Comm | 0.0098052 | 0.0098052 | 0.0098052 | 0.0 | 3.62 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.16 Other | | 0.03341 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122684 -407.60525 -407.60525 349.09126 691.13067 375.6624 -19.519284 -407.60525 0 1122700 -407.60551 -407.60551 4.1477218 1.4972887 0.59625323 10.349623 -407.60551 0 1122800 -407.60554 -407.60554 0.49873115 0.20903413 0.20564164 1.0815177 -407.60554 0 1122900 -407.60554 -407.60554 -3.2575169 -0.85400649 -6.2713645 -2.6471795 -407.60554 0 1123000 -407.60554 -407.60554 1.7697137 2.0800616 0.67098053 2.558099 -407.60554 0 1123074 -407.60554 -407.60554 0.0059312424 0.024460915 -0.059500695 0.052833507 -407.60554 0 Loop time of 0.163745 on 1 procs for 390 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.605253325 -407.605540577 -407.605540577 Force two-norm initial, final = 0.677528 7.71319e-05 Force max component initial, final = 0.593296 5.10871e-05 Final line search alpha, max atom move = 1 5.10871e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12932 | 0.12932 | 0.12932 | 0.0 | 78.98 Neigh | 0.0069137 | 0.0069137 | 0.0069137 | 0.0 | 4.22 Comm | 0.006983 | 0.006983 | 0.006983 | 0.0 | 4.26 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.04 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.15 Other | | 0.02022 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123074 -407.66882 -407.66882 -44.502101 264.33906 -35.08916 -362.75621 -407.66882 0 1123100 -407.66967 -407.66967 -2.4573242 -1.8535215 -16.379349 10.860898 -407.66967 0 1123200 -407.66974 -407.66974 2.0817762 -0.49658288 5.8354651 0.90644633 -407.66974 0 1123300 -407.66974 -407.66974 0.77676101 3.2433333 -1.2713528 0.35830251 -407.66974 0 1123400 -407.66974 -407.66974 -0.0070030556 0.0017994025 -0.0096451782 -0.013163391 -407.66974 0 1123469 -407.66974 -407.66974 0.00046213266 0.001218105 -0.00089420075 0.0010624937 -407.66974 0 Loop time of 0.168332 on 1 procs for 395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.668815005 -407.669740632 -407.669740632 Force two-norm initial, final = 0.404093 3.07145e-06 Force max component initial, final = 0.311482 1.04566e-06 Final line search alpha, max atom move = 1 1.04566e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12678 | 0.12678 | 0.12678 | 0.0 | 75.31 Neigh | 0.013696 | 0.013696 | 0.013696 | 0.0 | 8.14 Comm | 0.0074646 | 0.0074646 | 0.0074646 | 0.0 | 4.43 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.04 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.17 Other | | 0.02004 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123469 -407.71926 -407.71926 -293.04496 66.539541 -391.24334 -554.43107 -407.71926 0 1123500 -407.72081 -407.72081 -22.595502 -34.273757 -17.558602 -15.954146 -407.72081 0 1123600 -407.7209 -407.7209 -10.400823 -13.991792 1.8454588 -19.056136 -407.7209 0 1123700 -407.7209 -407.7209 -0.22471424 -0.086255652 -0.80242721 0.21454014 -407.7209 0 1123800 -407.7209 -407.7209 0.033197156 0.30590933 0.11050265 -0.31682051 -407.7209 0 1123900 -407.7209 -407.7209 0.089032262 0.059451164 0.069163656 0.13848197 -407.7209 0 1124000 -407.7209 -407.7209 0.1173046 0.014740422 0.15728502 0.17988837 -407.7209 0 1124100 -407.7209 -407.7209 0.15182924 0.15360609 -0.21940584 0.52128747 -407.7209 0 1124200 -407.7209 -407.7209 -0.0011342242 -0.044923203 0.014732789 0.026787742 -407.7209 0 1124214 -407.7209 -407.7209 0.0027092908 0.01275987 0.0028899842 -0.0075219821 -407.7209 0 Loop time of 0.311802 on 1 procs for 745 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.719258032 -407.720901363 -407.720901363 Force two-norm initial, final = 0.605325 3.51804e-05 Force max component initial, final = 0.476041 1.09508e-05 Final line search alpha, max atom move = 1 1.09508e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24341 | 0.24341 | 0.24341 | 0.0 | 78.07 Neigh | 0.014124 | 0.014124 | 0.014124 | 0.0 | 4.53 Comm | 0.013895 | 0.013895 | 0.013895 | 0.0 | 4.46 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.18 Other | | 0.03967 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124214 -407.75199 -407.75199 -226.75565 305.71379 -524.44311 -461.53765 -407.75199 0 1124300 -407.7533 -407.7533 14.369708 38.691642 8.0556039 -3.6381205 -407.7533 0 1124400 -407.75331 -407.75331 -0.16461846 -3.6394526 5.9693704 -2.8237732 -407.75331 0 1124500 -407.75332 -407.75332 -0.23036394 -0.19766167 -0.1611287 -0.33230145 -407.75332 0 1124600 -407.75332 -407.75332 0.18476513 0.16676768 0.15387385 0.23365385 -407.75332 0 1124700 -407.75332 -407.75332 0.049340968 0.043430617 0.055634957 0.048957331 -407.75332 0 1124800 -407.75332 -407.75332 0.0002381248 0.00038504424 0.00019120861 0.00013812156 -407.75332 0 1124900 -407.75332 -407.75332 -1.816884e-06 1.144056e-06 2.6475612e-07 -6.8594642e-06 -407.75332 0 1124940 -407.75332 -407.75332 1.1064743e-08 6.1406908e-07 -6.077276e-07 2.6852747e-08 -407.75332 0 Loop time of 0.287622 on 1 procs for 726 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.751987338 -407.753315803 -407.753315803 Force two-norm initial, final = 0.66735 2.28001e-09 Force max component initial, final = 0.450185 5.26813e-10 Final line search alpha, max atom move = 1 5.26813e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22482 | 0.22482 | 0.22482 | 0.0 | 78.16 Neigh | 0.012671 | 0.012671 | 0.012671 | 0.0 | 4.41 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 4.38 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.04 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.18 Other | | 0.03691 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124940 -407.76204 -407.76204 35.82563 775.4753 -483.42727 -184.57115 -407.76204 0 1125000 -407.76265 -407.76265 5.735696 15.121348 -3.9743662 6.0601064 -407.76265 0 1125100 -407.76266 -407.76266 0.11026248 -2.7675271 1.5590343 1.5392803 -407.76266 0 1125200 -407.76266 -407.76266 0.16233246 0.18597094 0.15395902 0.14706743 -407.76266 0 1125300 -407.76266 -407.76266 -0.00016512824 -0.0001920663 -0.00013283555 -0.00017048285 -407.76266 0 1125309 -407.76266 -407.76266 8.059167e-05 0.00090629366 -0.0007065969 4.2078251e-05 -407.76266 0 Loop time of 0.153811 on 1 procs for 369 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.76204157 -407.762663745 -407.762663745 Force two-norm initial, final = 0.802908 9.97786e-07 Force max component initial, final = 0.665536 7.77341e-07 Final line search alpha, max atom move = 1 7.77341e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11768 | 0.11768 | 0.11768 | 0.0 | 76.51 Neigh | 0.010373 | 0.010373 | 0.010373 | 0.0 | 6.74 Comm | 0.0067844 | 0.0067844 | 0.0067844 | 0.0 | 4.41 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.04 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.18 Other | | 0.01863 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125309 -407.7478 -407.7478 234.01217 1034.3056 -408.27214 76.003047 -407.7478 0 1125400 -407.74836 -407.74836 3.9208911 10.688514 -5.5887577 6.6629167 -407.74836 0 1125500 -407.74836 -407.74836 -0.15651212 -0.29822972 -0.28799131 0.11668467 -407.74836 0 1125600 -407.74836 -407.74836 -0.21725806 -0.19867102 0.017121536 -0.47022468 -407.74836 0 1125700 -407.74836 -407.74836 0.14551276 0.42021048 -0.17332252 0.18965033 -407.74836 0 1125800 -407.74836 -407.74836 0.0003743375 0.0015133125 0.0017540466 -0.0021443466 -407.74836 0 1125900 -407.74836 -407.74836 1.1048333e-07 -1.6177065e-05 2.4122502e-05 -7.6139876e-06 -407.74836 0 1126000 -407.74836 -407.74836 -1.7357986e-08 -2.8733986e-07 1.1194546e-07 1.2332044e-07 -407.74836 0 1126012 -407.74836 -407.74836 -8.9125367e-08 -2.2214212e-07 -1.7622926e-07 1.3099529e-07 -407.74836 0 Loop time of 0.293453 on 1 procs for 703 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.747795748 -407.748364285 -407.748364285 Force two-norm initial, final = 0.957846 4.76925e-10 Force max component initial, final = 0.887665 1.90546e-10 Final line search alpha, max atom move = 1 1.90546e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2374 | 0.2374 | 0.2374 | 0.0 | 80.90 Neigh | 0.0083218 | 0.0083218 | 0.0083218 | 0.0 | 2.84 Comm | 0.011802 | 0.011802 | 0.011802 | 0.0 | 4.02 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.17 Other | | 0.03533 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126012 -407.72066 -407.72066 215.15781 843.82727 -385.5044 187.15058 -407.72066 0 1126100 -407.7213 -407.7213 -2.9569936 -6.1865852 4.1619786 -6.8463743 -407.7213 0 1126200 -407.72131 -407.72131 -0.017205934 0.42747345 0.12114979 -0.60024104 -407.72131 0 1126300 -407.72131 -407.72131 -0.033035142 -0.20034489 0.13245265 -0.031213186 -407.72131 0 1126400 -407.72131 -407.72131 0.030768622 0.029134374 0.05053126 0.012640232 -407.72131 0 1126500 -407.72131 -407.72131 0.0031266728 -0.00062589859 0.0014324121 0.0085735049 -407.72131 0 1126600 -407.72131 -407.72131 1.4681395e-06 2.6016801e-06 -1.0095422e-06 2.8122806e-06 -407.72131 0 1126700 -407.72131 -407.72131 2.8685886e-07 1.6810274e-07 4.7099013e-07 2.2148372e-07 -407.72131 0 1126759 -407.72131 -407.72131 -6.926943e-09 -1.1543763e-08 7.0723802e-10 -9.9443041e-09 -407.72131 0 Loop time of 0.314039 on 1 procs for 747 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.72065681 -407.7213056 -407.7213056 Force two-norm initial, final = 0.815411 1.92004e-11 Force max component initial, final = 0.72431 9.90471e-12 Final line search alpha, max atom move = 1 9.90471e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25341 | 0.25341 | 0.25341 | 0.0 | 80.69 Neigh | 0.0092854 | 0.0092854 | 0.0092854 | 0.0 | 2.96 Comm | 0.012677 | 0.012677 | 0.012677 | 0.0 | 4.04 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.18 Other | | 0.03801 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9386 Ave neighs/atom = 80.9138 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 : 1126759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126759 -407.69617 -407.69617 -25.586416 244.55265 -416.64424 95.332348 -407.69617 0 1126800 -407.69646 -407.69646 -2.0807123 -1.2776112 -3.596921 -1.3676047 -407.69646 0 1126900 -407.69647 -407.69647 -3.5655571 -0.52542436 -2.4204605 -7.7507865 -407.69647 0 1127000 -407.69647 -407.69647 0.18898906 0.23343139 0.14653741 0.18699837 -407.69647 0 1127100 -407.69647 -407.69647 -0.00016897696 -0.00064454972 -0.003558393 0.0036960118 -407.69647 0 1127140 -407.69647 -407.69647 0.000800032 0.0011970195 0.00037542525 0.00082765124 -407.69647 0 Loop time of 0.157232 on 1 procs for 381 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.69616829 -407.696471485 -407.696471485 Force two-norm initial, final = 0.4263 1.3024e-06 Force max component initial, final = 0.357699 1.02742e-06 Final line search alpha, max atom move = 1 1.02742e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12761 | 0.12761 | 0.12761 | 0.0 | 81.16 Neigh | 0.0039339 | 0.0039339 | 0.0039339 | 0.0 | 2.50 Comm | 0.0063291 | 0.0063291 | 0.0063291 | 0.0 | 4.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.04 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.18 Other | | 0.01903 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 1127140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127140 -407.66927 -407.66927 -324.11155 -498.2666 -412.88663 -61.181423 -407.66927 0 1127200 -407.66936 -407.66936 3.7586084 1.8810803 -1.6005072 10.995252 -407.66936 0 1127300 -407.66936 -407.66936 0.46222405 1.6105604 -0.31892775 0.095039464 -407.66936 0 1127400 -407.66936 -407.66936 -1.3430308 -0.73278577 -0.2904136 -3.005893 -407.66936 0 1127500 -407.66936 -407.66936 -0.090620332 -0.069977467 -0.040128107 -0.16175542 -407.66936 0 1127600 -407.66936 -407.66936 0.0027852294 -0.0065029979 0.018448746 -0.0035900598 -407.66936 0 1127700 -407.66936 -407.66936 -0.0012461612 -0.012651111 0.0077136468 0.0011989804 -407.66936 0 1127800 -407.66936 -407.66936 -5.7695917e-05 -0.00021262006 -0.00060853696 0.00064806927 -407.66936 0 1127900 -407.66936 -407.66936 1.7761386e-05 1.7440554e-05 1.7060373e-05 1.8783231e-05 -407.66936 0 1127960 -407.66936 -407.66936 -8.957852e-09 1.7788939e-07 -8.371258e-08 -1.2105037e-07 -407.66936 0 Loop time of 0.332729 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.669270457 -407.669361757 -407.669361757 Force two-norm initial, final = 0.558432 2.77501e-10 Force max component initial, final = 0.427777 1.52717e-10 Final line search alpha, max atom move = 1 1.52717e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27438 | 0.27438 | 0.27438 | 0.0 | 82.47 Neigh | 0.0033884 | 0.0033884 | 0.0033884 | 0.0 | 1.02 Comm | 0.013321 | 0.013321 | 0.013321 | 0.0 | 4.00 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.04 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.17 Other | | 0.04094 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 1127960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127960 -407.61886 -407.61886 -411.93922 -899.05397 -329.21041 -7.5532733 -407.61886 0 1128000 -407.61912 -407.61912 0.76281727 4.1396412 -6.744291 4.8931016 -407.61912 0 1128100 -407.61913 -407.61913 0.11391505 0.17521045 0.72244682 -0.55591212 -407.61913 0 1128185 -407.61913 -407.61913 0.094457795 0.12629892 0.064242269 0.092832195 -407.61913 0 Loop time of 0.0973568 on 1 procs for 225 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.618862244 -407.619128115 -407.619128115 Force two-norm initial, final = 0.822875 0.000153255 Force max component initial, final = 0.771692 0.000108425 Final line search alpha, max atom move = 1 0.000108425 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07589 | 0.07589 | 0.07589 | 0.0 | 77.95 Neigh | 0.0058126 | 0.0058126 | 0.0058126 | 0.0 | 5.97 Comm | 0.0040648 | 0.0040648 | 0.0040648 | 0.0 | 4.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.03 Modify | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.16 Other | | 0.01141 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128185 -407.53686 -407.53686 -393.99204 -1012.7022 -302.61178 133.33786 -407.53686 0 1128200 -407.53725 -407.53725 -74.200787 -96.191928 -34.555337 -91.855096 -407.53725 0 1128300 -407.53727 -407.53727 -1.9754686 -3.350394 -1.8010281 -0.77498384 -407.53727 0 1128400 -407.53727 -407.53727 -0.49941535 -0.33637594 0.058594826 -1.2204649 -407.53727 0 1128500 -407.53727 -407.53727 -0.13760923 -0.19796804 -0.13907556 -0.075784082 -407.53727 0 1128600 -407.53727 -407.53727 0.023962801 0.029111979 0.60560395 -0.56282752 -407.53727 0 1128700 -407.53727 -407.53727 -0.0056736979 -0.0077710087 -0.013643829 0.0043937443 -407.53727 0 1128800 -407.53727 -407.53727 -2.3975897e-06 -4.0467668e-06 -7.06177e-06 3.9157677e-06 -407.53727 0 1128900 -407.53727 -407.53727 -3.6542642e-09 1.4099365e-07 9.5193665e-08 -2.4715011e-07 -407.53727 0 1128973 -407.53727 -407.53727 1.5194787e-09 -1.0796549e-10 2.7884993e-09 1.8779024e-09 -407.53727 0 Loop time of 0.340933 on 1 procs for 788 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.536862322 -407.537268221 -407.537268221 Force two-norm initial, final = 0.915949 3.11284e-12 Force max component initial, final = 0.868996 2.39203e-12 Final line search alpha, max atom move = 1 2.39203e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27685 | 0.27685 | 0.27685 | 0.0 | 81.20 Neigh | 0.00577 | 0.00577 | 0.00577 | 0.0 | 1.69 Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 4.06 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.04 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.18 Other | | 0.04373 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128973 -407.57437 -407.57437 171.42738 -66.192423 686.91657 -106.44202 -407.57437 0 1129000 -407.57453 -407.57453 8.0288209 0.097013684 13.573468 10.415981 -407.57453 0 1129100 -407.57453 -407.57453 -0.014423587 -0.61996809 -0.51771179 1.0944091 -407.57453 0 1129200 -407.57453 -407.57453 0.063182384 0.071332609 0.13047871 -0.012264169 -407.57453 0 1129300 -407.57453 -407.57453 -0.011492362 -0.015349938 -0.011388639 -0.0077385093 -407.57453 0 1129368 -407.57453 -407.57453 -0.0012412609 0.0072100021 0.0039059225 -0.014839707 -407.57453 0 Loop time of 0.170964 on 1 procs for 395 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.574368247 -407.574534981 -407.574534981 Force two-norm initial, final = 0.599427 1.46066e-05 Force max component initial, final = 0.589285 1.27336e-05 Final line search alpha, max atom move = 1 1.27336e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1387 | 0.1387 | 0.1387 | 0.0 | 81.13 Neigh | 0.0038941 | 0.0038941 | 0.0038941 | 0.0 | 2.28 Comm | 0.0068722 | 0.0068722 | 0.0068722 | 0.0 | 4.02 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.04 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.19 Other | | 0.02111 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9394 Ave neighs/atom = 80.9828 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 : 1129368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129368 -407.48422 -407.48422 -360.01883 -917.58733 -359.74794 197.27877 -407.48422 0 1129400 -407.48466 -407.48466 0.53858637 -0.057266505 2.53332 -0.86029437 -407.48466 0 1129500 -407.48467 -407.48467 -1.3547092 -1.174032 -2.8131393 -0.076956192 -407.48467 0 1129600 -407.48467 -407.48467 0.083493542 0.043815298 0.18701239 0.019652937 -407.48467 0 1129700 -407.48467 -407.48467 0.043053826 -0.0010878967 0.090755899 0.039493475 -407.48467 0 1129800 -407.48467 -407.48467 -0.011237638 -0.023114102 -0.011604066 0.0010052526 -407.48467 0 1129900 -407.48467 -407.48467 -0.00012019739 -0.00012398434 -0.00018855384 -4.8053992e-05 -407.48467 0 1130000 -407.48467 -407.48467 -4.769457e-06 -4.5580937e-06 -7.3844345e-06 -2.3658428e-06 -407.48467 0 1130100 -407.48467 -407.48467 2.379388e-07 2.5041512e-07 2.6230973e-07 2.0109153e-07 -407.48467 0 1130200 -407.48467 -407.48467 3.7472938e-09 5.129212e-09 7.5071315e-09 -1.3944621e-09 -407.48467 0 1130228 -407.48467 -407.48467 2.1728694e-09 6.5697674e-09 2.385297e-09 -2.4364562e-09 -407.48467 0 Loop time of 0.361782 on 1 procs for 860 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.484221899 -407.48466796 -407.48466796 Force two-norm initial, final = 0.864974 6.56003e-12 Force max component initial, final = 0.787272 5.63803e-12 Final line search alpha, max atom move = 1 5.63803e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28818 | 0.28818 | 0.28818 | 0.0 | 79.66 Neigh | 0.013718 | 0.013718 | 0.013718 | 0.0 | 3.79 Comm | 0.014711 | 0.014711 | 0.014711 | 0.0 | 4.07 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.17 Other | | 0.04443 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130228 -407.38791 -407.38791 -413.73841 -997.91309 -441.00002 197.69788 -407.38791 0 1130300 -407.38834 -407.38834 -0.21639172 1.468491 0.1196171 -2.2372833 -407.38834 0 1130400 -407.38834 -407.38834 -0.20459695 -0.20544732 -0.21636442 -0.19197911 -407.38834 0 1130500 -407.38834 -407.38834 -0.035637318 -0.00013091124 0.012081998 -0.11886304 -407.38834 0 1130572 -407.38834 -407.38834 -0.016699379 -0.00062247388 0.011774329 -0.061249993 -407.38834 0 Loop time of 0.147278 on 1 procs for 344 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.387906564 -407.388344312 -407.388344312 Force two-norm initial, final = 0.952975 6.42754e-05 Force max component initial, final = 0.855989 5.25116e-05 Final line search alpha, max atom move = 1 5.25116e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11634 | 0.11634 | 0.11634 | 0.0 | 78.99 Neigh | 0.0073605 | 0.0073605 | 0.0073605 | 0.0 | 5.00 Comm | 0.0060477 | 0.0060477 | 0.0060477 | 0.0 | 4.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.17 Other | | 0.01724 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 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 : 1130572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130572 -407.29649 -407.29649 -355.14066 -902.82943 -416.11523 253.52268 -407.29649 0 1130600 -407.29697 -407.29697 -28.122448 -38.293564 -47.719907 1.6461258 -407.29697 0 1130700 -407.29699 -407.29699 -0.47607705 -0.79542899 0.077105281 -0.70990743 -407.29699 0 1130800 -407.29699 -407.29699 0.58894641 0.21887729 0.68317069 0.86479124 -407.29699 0 1130900 -407.29699 -407.29699 0.36805036 0.52622549 0.42294593 0.15497965 -407.29699 0 1131000 -407.29699 -407.29699 -0.65487677 -1.466772 -0.046703554 -0.45115476 -407.29699 0 1131100 -407.29699 -407.29699 -0.076121115 -0.15657696 -0.03275339 -0.039032998 -407.29699 0 1131200 -407.29699 -407.29699 -0.095276569 -0.23017481 0.017249664 -0.072904558 -407.29699 0 1131300 -407.29699 -407.29699 0.086057563 0.085164415 0.13314508 0.039863198 -407.29699 0 1131400 -407.29699 -407.29699 0.0099747993 0.012763969 0.010140736 0.0070196928 -407.29699 0 1131437 -407.29699 -407.29699 -0.018847301 -0.027693819 -0.0046083926 -0.02423969 -407.29699 0 Loop time of 0.39065 on 1 procs for 865 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.296489313 -407.296994155 -407.296994155 Force two-norm initial, final = 0.882763 3.56151e-05 Force max component initial, final = 0.774221 2.37539e-05 Final line search alpha, max atom move = 1 2.37539e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31748 | 0.31748 | 0.31748 | 0.0 | 81.27 Neigh | 0.0096884 | 0.0096884 | 0.0096884 | 0.0 | 2.48 Comm | 0.01534 | 0.01534 | 0.01534 | 0.0 | 3.93 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.17 Other | | 0.04735 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131437 -407.21389 -407.21389 -242.99915 -737.19687 -317.09052 325.28995 -407.21389 0 1131500 -407.21447 -407.21447 1.3199072 3.4239617 2.9798085 -2.4440486 -407.21447 0 1131600 -407.21448 -407.21448 -0.12093867 1.6436928 -2.9296404 0.92313155 -407.21448 0 1131700 -407.21448 -407.21448 -0.075012355 -0.037226513 -0.12745472 -0.060355833 -407.21448 0 1131800 -407.21448 -407.21448 -0.0032303894 0.15849154 0.0092875845 -0.1774703 -407.21448 0 1131900 -407.21448 -407.21448 -0.00015926809 -0.00062287611 -0.00054721489 0.00069228673 -407.21448 0 1131992 -407.21448 -407.21448 -2.5804182e-05 -1.9998459e-05 -2.5063224e-05 -3.2350864e-05 -407.21448 0 Loop time of 0.250147 on 1 procs for 555 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.213886875 -407.214481205 -407.214481205 Force two-norm initial, final = 0.747548 5.57536e-08 Force max component initial, final = 0.632044 2.77258e-08 Final line search alpha, max atom move = 1 2.77258e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19567 | 0.19567 | 0.19567 | 0.0 | 78.22 Neigh | 0.01457 | 0.01457 | 0.01457 | 0.0 | 5.82 Comm | 0.010299 | 0.010299 | 0.010299 | 0.0 | 4.12 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.17 Other | | 0.02911 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131992 -407.14302 -407.14302 -154.83526 -583.67329 -217.62783 336.79534 -407.14302 0 1132000 -407.14347 -407.14347 -85.472503 -125.94853 -17.783987 -112.685 -407.14347 0 1132100 -407.1436 -407.1436 -0.64385985 -1.6500115 -0.18550767 -0.096060365 -407.1436 0 1132200 -407.1436 -407.1436 0.078019803 0.14154243 0.21451556 -0.12199858 -407.1436 0 1132300 -407.1436 -407.1436 0.026860072 0.027299911 0.027390473 0.02588983 -407.1436 0 1132400 -407.1436 -407.1436 -0.0010321375 -0.006418348 0.0044226262 -0.0011006905 -407.1436 0 1132500 -407.1436 -407.1436 -7.6261016e-06 -9.2040833e-06 -1.0592532e-05 -3.0816889e-06 -407.1436 0 1132574 -407.1436 -407.1436 -4.7146389e-09 7.224629e-08 3.9703077e-08 -1.2609328e-07 -407.1436 0 Loop time of 0.266994 on 1 procs for 582 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.143024866 -407.143601792 -407.143601792 Force two-norm initial, final = 0.613751 3.0002e-10 Force max component initial, final = 0.500352 1.08062e-10 Final line search alpha, max atom move = 1 1.08062e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21225 | 0.21225 | 0.21225 | 0.0 | 79.50 Neigh | 0.011822 | 0.011822 | 0.011822 | 0.0 | 4.43 Comm | 0.010768 | 0.010768 | 0.010768 | 0.0 | 4.03 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.17 Other | | 0.0316 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1132574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132574 -407.08716 -407.08716 -71.889473 -411.43378 -129.31088 325.07623 -407.08716 0 1132600 -407.08762 -407.08762 -12.805216 -4.0573245 -10.318535 -24.039787 -407.08762 0 1132700 -407.08766 -407.08766 -1.877966 -1.7747554 -1.5671666 -2.2919759 -407.08766 0 1132800 -407.08767 -407.08767 -0.27867898 -0.29827529 -0.086615997 -0.45114566 -407.08767 0 1132900 -407.08767 -407.08767 -0.026883735 -0.059583932 0.0032829873 -0.024350261 -407.08767 0 1133000 -407.08767 -407.08767 4.7171252e-05 0.00023661069 0.00019443007 -0.00028952701 -407.08767 0 1133076 -407.08767 -407.08767 -5.1083781e-06 -4.7153405e-05 8.3176377e-05 -5.1348106e-05 -407.08767 0 Loop time of 0.222683 on 1 procs for 502 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.087163543 -407.08766946 -407.08766946 Force two-norm initial, final = 0.471079 9.3401e-08 Force max component initial, final = 0.352677 7.12969e-08 Final line search alpha, max atom move = 1 7.12969e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17604 | 0.17604 | 0.17604 | 0.0 | 79.06 Neigh | 0.011169 | 0.011169 | 0.011169 | 0.0 | 5.02 Comm | 0.0089955 | 0.0089955 | 0.0089955 | 0.0 | 4.04 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.04 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.16 Other | | 0.02602 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133076 -407.04915 -407.04915 -15.48995 -244.22582 -72.590241 270.34622 -407.04915 0 1133100 -407.04946 -407.04946 3.7729527 6.5194308 16.388206 -11.588778 -407.04946 0 1133200 -407.04949 -407.04949 -0.020745211 -0.031998845 0.42617452 -0.4564113 -407.04949 0 1133300 -407.0495 -407.0495 -0.30538246 -0.29833364 -1.3686665 0.75085274 -407.0495 0 1133400 -407.0495 -407.0495 0.0090190239 0.011757743 0.0032048566 0.012094472 -407.0495 0 1133460 -407.0495 -407.0495 -0.001826752 0.0010527509 0.0015545875 -0.0080875944 -407.0495 0 Loop time of 0.167005 on 1 procs for 384 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.049148854 -407.049495258 -407.049495258 Force two-norm initial, final = 0.326779 7.70668e-06 Force max component initial, final = 0.231737 6.93179e-06 Final line search alpha, max atom move = 1 6.93179e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13478 | 0.13478 | 0.13478 | 0.0 | 80.70 Neigh | 0.0054305 | 0.0054305 | 0.0054305 | 0.0 | 3.25 Comm | 0.0066216 | 0.0066216 | 0.0066216 | 0.0 | 3.96 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.19 Other | | 0.01979 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 1133460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133460 -407.02989 -407.02989 -2.1497272 -116.1938 -42.134629 151.87925 -407.02989 0 1133500 -407.03002 -407.03002 -2.6124019 -6.0028963 1.0914826 -2.9257919 -407.03002 0 1133600 -407.03002 -407.03002 0.81965606 -0.073620758 1.0132871 1.5193018 -407.03002 0 1133700 -407.03003 -407.03003 -0.026540343 0.047392414 0.10199506 -0.2290085 -407.03003 0 1133800 -407.03003 -407.03003 -0.026625151 -0.093401516 0.029744595 -0.016218533 -407.03003 0 1133900 -407.03003 -407.03003 -0.043533175 0.014765269 -0.11225604 -0.033108755 -407.03003 0 1134000 -407.03003 -407.03003 -0.10096339 -0.21792041 -0.0024715102 -0.082498249 -407.03003 0 1134100 -407.03003 -407.03003 -0.048495526 -0.034459635 -0.072671213 -0.038355728 -407.03003 0 1134194 -407.03003 -407.03003 -0.0029683008 0.0020006662 -0.006087217 -0.0048183516 -407.03003 0 Loop time of 0.305005 on 1 procs for 734 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.0298862 -407.030025091 -407.030025091 Force two-norm initial, final = 0.174277 7.88542e-06 Force max component initial, final = 0.130192 5.2181e-06 Final line search alpha, max atom move = 1 5.2181e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2496 | 0.2496 | 0.2496 | 0.0 | 81.83 Neigh | 0.0058959 | 0.0058959 | 0.0058959 | 0.0 | 1.93 Comm | 0.011997 | 0.011997 | 0.011997 | 0.0 | 3.93 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.17 Other | | 0.0369 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134194 -407.02876 -407.02876 -0.075630026 -7.4540052 -2.8118752 10.03899 -407.02876 0 1134200 -407.02878 -407.02878 2.8622073 2.4251467 3.7616911 2.399784 -407.02878 0 1134300 -407.02878 -407.02878 1.3861748 0.56296581 2.8022787 0.79327984 -407.02878 0 1134400 -407.02878 -407.02878 -0.29209709 -0.75517278 -1.1464183 1.0252998 -407.02878 0 1134500 -407.02878 -407.02878 -0.041797342 0.46639895 -0.15112953 -0.44066145 -407.02878 0 1134600 -407.02878 -407.02878 0.010826555 0.11214596 -0.32950769 0.2498414 -407.02878 0 1134700 -407.02878 -407.02878 0.063556295 0.23806468 -0.074354167 0.026958366 -407.02878 0 1134800 -407.02878 -407.02878 0.02247144 0.020154657 0.031173082 0.01608658 -407.02878 0 1134900 -407.02878 -407.02878 0.013536254 0.010014917 0.01795345 0.012640396 -407.02878 0 1135000 -407.02878 -407.02878 -1.6530624e-06 -2.784173e-05 -5.8020043e-06 2.8684547e-05 -407.02878 0 1135033 -407.02878 -407.02878 -3.3535566e-06 -1.7793289e-06 -4.1313498e-06 -4.1499911e-06 -407.02878 0 Loop time of 0.347978 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.028761184 -407.028783123 -407.028783123 Force two-norm initial, final = 0.021731 8.50184e-09 Force max component initial, final = 0.00860562 3.55744e-09 Final line search alpha, max atom move = 1 3.55744e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28992 | 0.28992 | 0.28992 | 0.0 | 83.31 Neigh | 0.0019522 | 0.0019522 | 0.0019522 | 0.0 | 0.56 Comm | 0.013349 | 0.013349 | 0.013349 | 0.0 | 3.84 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.17 Other | | 0.04203 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1135033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135033 -407.04557 -407.04557 3.5370892 101.10161 38.627133 -129.11748 -407.04557 0 1135100 -407.04568 -407.04568 1.5513627 2.2009581 0.70412221 1.7490079 -407.04568 0 1135200 -407.04568 -407.04568 0.11850163 -0.46676345 -0.54111291 1.3633813 -407.04568 0 1135300 -407.04568 -407.04568 0.1836198 0.26100258 0.052494873 0.23736194 -407.04568 0 1135400 -407.04568 -407.04568 0.0011056483 -0.00025171364 0.010249282 -0.0066806238 -407.04568 0 1135500 -407.04568 -407.04568 -0.0010202139 -0.0021470126 -0.003218519 0.0023048897 -407.04568 0 1135544 -407.04568 -407.04568 -0.00089790233 -0.00094287142 -0.00077278428 -0.0009780513 -407.04568 0 Loop time of 0.220665 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.04557185 -407.04568227 -407.04568227 Force two-norm initial, final = 0.150139 1.88018e-06 Force max component initial, final = 0.110682 8.38447e-07 Final line search alpha, max atom move = 1 8.38447e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18006 | 0.18006 | 0.18006 | 0.0 | 81.60 Neigh | 0.0055325 | 0.0055325 | 0.0055325 | 0.0 | 2.51 Comm | 0.0086272 | 0.0086272 | 0.0086272 | 0.0 | 3.91 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.04 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.16 Other | | 0.02602 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1135544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135544 -407.08097 -407.08097 15.790084 222.89682 70.953718 -246.48029 -407.08097 0 1135600 -407.08126 -407.08126 -1.0810506 -2.8937742 0.39786376 -0.74724127 -407.08126 0 1135700 -407.08127 -407.08127 -0.53886963 -3.2063737 2.2281286 -0.6383637 -407.08127 0 1135800 -407.08127 -407.08127 0.017729621 0.095775734 0.010687692 -0.053274564 -407.08127 0 1135900 -407.08127 -407.08127 -2.1780058e-05 -3.7252665e-05 6.8964084e-06 -3.4983916e-05 -407.08127 0 1136000 -407.08127 -407.08127 3.6484215e-07 -9.9315457e-08 1.3684809e-07 1.0569938e-06 -407.08127 0 1136100 -407.08127 -407.08127 1.1193814e-08 8.1973084e-09 2.6784542e-09 2.2705679e-08 -407.08127 0 1136122 -407.08127 -407.08127 -7.9599702e-09 -1.0116567e-08 -1.3396286e-08 -3.6705702e-10 -407.08127 0 Loop time of 0.256624 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.080967901 -407.081268983 -407.081268983 Force two-norm initial, final = 0.299108 1.51175e-11 Force max component initial, final = 0.211285 1.14832e-11 Final line search alpha, max atom move = 1 1.14832e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20604 | 0.20604 | 0.20604 | 0.0 | 80.29 Neigh | 0.009671 | 0.009671 | 0.009671 | 0.0 | 3.77 Comm | 0.010276 | 0.010276 | 0.010276 | 0.0 | 4.00 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.04 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.16 Other | | 0.03013 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136122 -407.13438 -407.13438 65.814393 379.89427 120.98703 -303.43812 -407.13438 0 1136200 -407.13483 -407.13483 -8.6785005 -17.115984 -3.2479699 -5.6715477 -407.13483 0 1136300 -407.13484 -407.13484 -0.42194767 -1.5790853 0.011289786 0.30195253 -407.13484 0 1136400 -407.13484 -407.13484 0.37330124 0.15344552 0.92059387 0.045864312 -407.13484 0 1136500 -407.13484 -407.13484 -0.0015643709 -0.051146815 0.01675685 0.029696852 -407.13484 0 1136600 -407.13484 -407.13484 -0.00053815777 0.0017894283 -0.00088188385 -0.0025220177 -407.13484 0 1136700 -407.13484 -407.13484 -1.9310435e-07 -2.9338562e-05 1.6642457e-05 1.2116792e-05 -407.13484 0 1136800 -407.13484 -407.13484 5.0313617e-09 6.5368302e-07 -4.2310871e-07 -2.1548023e-07 -407.13484 0 1136815 -407.13484 -407.13484 1.8941375e-08 -5.4628243e-08 -2.4166702e-07 3.5311939e-07 -407.13484 0 Loop time of 0.308274 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.134377595 -407.134836002 -407.134836002 Force two-norm initial, final = 0.437459 3.80403e-10 Force max component initial, final = 0.325641 3.02743e-10 Final line search alpha, max atom move = 1 3.02743e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24467 | 0.24467 | 0.24467 | 0.0 | 79.37 Neigh | 0.015907 | 0.015907 | 0.015907 | 0.0 | 5.16 Comm | 0.012233 | 0.012233 | 0.012233 | 0.0 | 3.97 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.04 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.15 Other | | 0.03488 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136815 -407.20321 -407.20321 149.74774 552.37828 203.0987 -306.23375 -407.20321 0 1136900 -407.20371 -407.20371 -1.5120667 0.87254798 -1.9807278 -3.4280202 -407.20371 0 1137000 -407.20371 -407.20371 0.38789623 -1.0230938 0.55977007 1.6270124 -407.20371 0 1137100 -407.20371 -407.20371 -0.021264101 -0.46157616 0.3006454 0.09713845 -407.20371 0 1137200 -407.20371 -407.20371 0.027383696 -0.014791883 0.2074345 -0.11049152 -407.20371 0 1137250 -407.20371 -407.20371 0.0099247197 0.017707329 -0.0031395791 0.01520641 -407.20371 0 Loop time of 0.202668 on 1 procs for 435 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 = -407.203205171 -407.203713163 -407.203713163 Force two-norm initial, final = 0.575127 2.12523e-05 Force max component initial, final = 0.473496 1.51757e-05 Final line search alpha, max atom move = 1 1.51757e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16051 | 0.16051 | 0.16051 | 0.0 | 79.20 Neigh | 0.01039 | 0.01039 | 0.01039 | 0.0 | 5.13 Comm | 0.0081823 | 0.0081823 | 0.0081823 | 0.0 | 4.04 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.16 Other | | 0.0232 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 1137250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137250 -407.28406 -407.28406 242.15485 709.01737 303.52165 -286.07448 -407.28406 0 1137300 -407.28455 -407.28455 5.9110853 19.924386 -6.0610853 3.8699552 -407.28455 0 1137400 -407.28457 -407.28457 -6.4613616 -12.80162 1.2125214 -7.7949857 -407.28457 0 1137500 -407.28457 -407.28457 -0.22626637 -0.25915063 -0.32561419 -0.094034297 -407.28457 0 1137600 -407.28457 -407.28457 0.029742402 -0.0088047209 0.014669099 0.083362829 -407.28457 0 1137700 -407.28457 -407.28457 0.00024973719 -0.0013440907 9.7647893e-05 0.0019956543 -407.28457 0 1137800 -407.28457 -407.28457 7.7777614e-06 1.5171081e-05 2.3790226e-05 -1.5628022e-05 -407.28457 0 1137844 -407.28457 -407.28457 1.9884218e-07 -1.098923e-06 -1.7465699e-06 3.4420194e-06 -407.28457 0 Loop time of 0.276766 on 1 procs for 594 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.284061388 -407.284568223 -407.284568223 Force two-norm initial, final = 0.709906 4.8813e-09 Force max component initial, final = 0.607809 2.95175e-09 Final line search alpha, max atom move = 1 2.95175e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21888 | 0.21888 | 0.21888 | 0.0 | 79.09 Neigh | 0.014103 | 0.014103 | 0.014103 | 0.0 | 5.10 Comm | 0.011109 | 0.011109 | 0.011109 | 0.0 | 4.01 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.04 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.17 Other | | 0.0321 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137844 -407.37408 -407.37408 348.97346 875.62135 404.0555 -232.75646 -407.37408 0 1137900 -407.37452 -407.37452 -5.3222307 0.27004568 -2.0438656 -14.192872 -407.37452 0 1138000 -407.37452 -407.37452 1.0168569 -1.4630251 1.9495466 2.5640492 -407.37452 0 1138100 -407.37452 -407.37452 -0.21860385 -0.68076598 -0.11423589 0.13919031 -407.37452 0 1138200 -407.37452 -407.37452 0.015841802 -0.4056404 0.040802605 0.4123632 -407.37452 0 1138300 -407.37452 -407.37452 -0.053791427 -0.056075121 -0.025042627 -0.080256532 -407.37452 0 1138400 -407.37452 -407.37452 -0.082913847 -0.15338171 -0.020832171 -0.074527664 -407.37452 0 1138500 -407.37452 -407.37452 -0.031231258 -0.048936752 -0.024000467 -0.020756556 -407.37452 0 1138574 -407.37452 -407.37452 0.00064789983 0.0048690196 0.0055072788 -0.0084325988 -407.37452 0 Loop time of 0.311086 on 1 procs for 730 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.374078169 -407.374523977 -407.374523977 Force two-norm initial, final = 0.853273 1.15893e-05 Force max component initial, final = 0.750736 7.23321e-06 Final line search alpha, max atom move = 1 7.23321e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25093 | 0.25093 | 0.25093 | 0.0 | 80.66 Neigh | 0.01042 | 0.01042 | 0.01042 | 0.0 | 3.35 Comm | 0.012418 | 0.012418 | 0.012418 | 0.0 | 3.99 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.17 Other | | 0.03668 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138574 -407.47004 -407.47004 401.39101 970.80455 437.74115 -204.37269 -407.47004 0 1138600 -407.47044 -407.47044 -10.063899 -12.029861 -5.463863 -12.697972 -407.47044 0 1138700 -407.47045 -407.47045 -0.5238911 -0.26491727 -0.15492747 -1.1518286 -407.47045 0 1138800 -407.47045 -407.47045 -0.67174496 -0.72129613 -1.2142087 -0.07973004 -407.47045 0 1138900 -407.47045 -407.47045 -0.31759483 -0.59108696 0.12126091 -0.48295845 -407.47045 0 1139000 -407.47045 -407.47045 0.034998709 0.031739675 0.043176141 0.03008031 -407.47045 0 1139100 -407.47045 -407.47045 -0.00050790077 -0.00038789262 -0.00091534151 -0.00022046816 -407.47045 0 1139200 -407.47045 -407.47045 4.1618335e-05 2.8917486e-05 0.0001015857 -5.648183e-06 -407.47045 0 1139300 -407.47045 -407.47045 -3.3712233e-07 -3.8810978e-07 -5.0746563e-07 -1.1579156e-07 -407.47045 0 1139359 -407.47045 -407.47045 -4.6326627e-09 -5.5069518e-09 -3.6932752e-09 -4.6977611e-09 -407.47045 0 Loop time of 0.339261 on 1 procs for 785 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.470037457 -407.470454077 -407.470454077 Force two-norm initial, final = 0.931701 9.18707e-12 Force max component initial, final = 0.832529 4.7216e-12 Final line search alpha, max atom move = 1 4.7216e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27471 | 0.27471 | 0.27471 | 0.0 | 80.97 Neigh | 0.0079052 | 0.0079052 | 0.0079052 | 0.0 | 2.33 Comm | 0.013793 | 0.013793 | 0.013793 | 0.0 | 4.07 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.04 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.18 Other | | 0.0421 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139359 -407.56175 -407.56175 339.59811 899.58527 364.2175 -245.00844 -407.56175 0 1139400 -407.56222 -407.56222 -2.5337891 -1.2026913 -4.0668612 -2.3318147 -407.56222 0 1139500 -407.56223 -407.56223 -0.12717247 -0.087797462 -0.104924 -0.18879596 -407.56223 0 1139600 -407.56223 -407.56223 0.015765942 0.7006499 -0.071533141 -0.58181893 -407.56223 0 1139700 -407.56223 -407.56223 -0.0078271052 0.011600325 -0.040629545 0.0055479048 -407.56223 0 1139800 -407.56223 -407.56223 -2.2395343e-07 1.8557222e-07 3.1182672e-08 -8.8861518e-07 -407.56223 0 1139892 -407.56223 -407.56223 5.0464841e-08 4.0610923e-08 2.8048547e-08 8.2735052e-08 -407.56223 0 Loop time of 0.230345 on 1 procs for 533 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.56174723 -407.562225649 -407.562225649 Force two-norm initial, final = 0.861251 8.62348e-11 Force max component initial, final = 0.771661 7.1004e-11 Final line search alpha, max atom move = 1 7.1004e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18595 | 0.18595 | 0.18595 | 0.0 | 80.73 Neigh | 0.0059912 | 0.0059912 | 0.0059912 | 0.0 | 2.60 Comm | 0.0093021 | 0.0093021 | 0.0093021 | 0.0 | 4.04 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.03 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.17 Other | | 0.02862 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 1139892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139892 -407.63207 -407.63207 303.5943 843.69665 290.17432 -223.08808 -407.63207 0 1139900 -407.63242 -407.63242 37.980432 48.687376 31.429061 33.824857 -407.63242 0 1140000 -407.63248 -407.63248 -0.33091494 0.25874041 -0.24396338 -1.0075218 -407.63248 0 1140100 -407.63248 -407.63248 -0.32073635 -1.2372385 -0.22407856 0.49910804 -407.63248 0 1140200 -407.63248 -407.63248 0.08736008 -0.13158439 0.30625425 0.087410387 -407.63248 0 1140300 -407.63248 -407.63248 -0.16399271 0.027211615 -0.29585508 -0.22333467 -407.63248 0 1140400 -407.63248 -407.63248 -0.000935706 -0.0041335119 -0.00039600737 0.0017224013 -407.63248 0 1140500 -407.63248 -407.63248 -3.9491263e-05 0.00013242747 -5.0076039e-05 -0.00020082522 -407.63248 0 1140600 -407.63248 -407.63248 -3.1738788e-07 -1.8565209e-05 4.7058161e-06 1.2907229e-05 -407.63248 0 1140700 -407.63248 -407.63248 -3.1644715e-08 -1.1373405e-07 -7.0548865e-08 8.9348774e-08 -407.63248 0 1140782 -407.63248 -407.63248 -1.8680286e-09 4.1268528e-09 -7.9461395e-09 -1.7847992e-09 -407.63248 0 Loop time of 0.383918 on 1 procs for 890 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.632074237 -407.632484247 -407.632484247 Force two-norm initial, final = 0.791378 8.09826e-12 Force max component initial, final = 0.72389 6.81934e-12 Final line search alpha, max atom move = 1 6.81934e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31035 | 0.31035 | 0.31035 | 0.0 | 80.84 Neigh | 0.011246 | 0.011246 | 0.011246 | 0.0 | 2.93 Comm | 0.015312 | 0.015312 | 0.015312 | 0.0 | 3.99 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.17 Other | | 0.04621 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140782 -407.67013 -407.67013 368.4616 901.78299 276.51413 -72.912323 -407.67013 0 1140800 -407.67039 -407.67039 -19.935307 -28.30596 -35.427913 3.9279506 -407.67039 0 1140900 -407.6704 -407.6704 0.19152757 0.67224987 -0.030950899 -0.06671627 -407.6704 0 1141000 -407.6704 -407.6704 -0.11669941 0.053458288 0.60305817 -1.0066147 -407.6704 0 1141100 -407.6704 -407.6704 0.28357041 0.85169836 0.10515387 -0.10614099 -407.6704 0 1141200 -407.6704 -407.6704 -0.0069465223 -0.0061517448 -0.0060279426 -0.0086598794 -407.6704 0 1141300 -407.6704 -407.6704 -0.00024070453 -0.00036750663 -0.00022954638 -0.00012506056 -407.6704 0 1141319 -407.6704 -407.6704 3.3749338e-05 2.4521794e-05 2.9001936e-05 4.7724285e-05 -407.6704 0 Loop time of 0.231035 on 1 procs for 537 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.6701294 -407.670403849 -407.670403849 Force two-norm initial, final = 0.812702 5.26765e-08 Force max component initial, final = 0.773891 4.09739e-08 Final line search alpha, max atom move = 1 4.09739e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18292 | 0.18292 | 0.18292 | 0.0 | 79.17 Neigh | 0.011002 | 0.011002 | 0.011002 | 0.0 | 4.76 Comm | 0.0094273 | 0.0094273 | 0.0094273 | 0.0 | 4.08 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.04 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.18 Other | | 0.02717 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141319 -407.68433 -407.68433 309.04806 659.83183 276.92468 -9.6123139 -407.68433 0 1141400 -407.68445 -407.68445 -0.39971555 -0.10215032 0.49562167 -1.592618 -407.68445 0 1141500 -407.68445 -407.68445 -0.011967656 0.051907568 -0.083733786 -0.004076751 -407.68445 0 1141600 -407.68445 -407.68445 -1.8930932e-05 -0.00014648287 -2.7035513e-05 0.00011672558 -407.68445 0 1141700 -407.68445 -407.68445 1.3076561e-06 1.9753277e-05 2.1469333e-05 -3.7299642e-05 -407.68445 0 1141705 -407.68445 -407.68445 1.7688815e-07 1.2066691e-05 5.8683157e-06 -1.7404342e-05 -407.68445 0 Loop time of 0.162788 on 1 procs for 386 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.684330992 -407.684453283 -407.684453283 Force two-norm initial, final = 0.614597 2.16187e-08 Force max component initial, final = 0.566402 1.4945e-08 Final line search alpha, max atom move = 1 1.4945e-08 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13147 | 0.13147 | 0.13147 | 0.0 | 80.76 Neigh | 0.0050471 | 0.0050471 | 0.0050471 | 0.0 | 3.10 Comm | 0.0065296 | 0.0065296 | 0.0065296 | 0.0 | 4.01 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.18 Other | | 0.0194 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 1141705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141705 -407.69698 -407.69698 29.244552 -21.512623 257.26269 -148.01641 -407.69698 0 1141800 -407.69719 -407.69719 -0.23634795 -2.7003365 -5.1009973 7.0922899 -407.69719 0 1141900 -407.6972 -407.6972 1.2750351 2.2274438 2.2247542 -0.62709289 -407.6972 0 1142000 -407.6972 -407.6972 0.56987182 0.80387068 0.5834242 0.32232058 -407.6972 0 1142100 -407.6972 -407.6972 -0.27291038 -0.69894396 0.072629939 -0.19241712 -407.6972 0 1142200 -407.6972 -407.6972 0.44919612 0.54514049 0.11059137 0.6918565 -407.6972 0 1142300 -407.6972 -407.6972 -0.010297787 0.08352346 -0.039009725 -0.075407095 -407.6972 0 1142400 -407.6972 -407.6972 -0.010936389 -0.002087861 -0.042657625 0.011936319 -407.6972 0 1142500 -407.6972 -407.6972 0.0011567183 0.0049331673 -0.0073830065 0.005919994 -407.6972 0 1142600 -407.6972 -407.6972 0.0006341875 0.0013611489 0.0014239655 -0.00088255181 -407.6972 0 1142643 -407.6972 -407.6972 -1.9075215e-05 0.00013835389 -0.00024560422 5.0024686e-05 -407.6972 0 Loop time of 0.403424 on 1 procs for 938 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.696980275 -407.697199819 -407.697199819 Force two-norm initial, final = 0.258721 2.76996e-07 Force max component initial, final = 0.220883 2.10839e-07 Final line search alpha, max atom move = 1 2.10839e-07 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32852 | 0.32852 | 0.32852 | 0.0 | 81.43 Neigh | 0.0077093 | 0.0077093 | 0.0077093 | 0.0 | 1.91 Comm | 0.016058 | 0.016058 | 0.016058 | 0.0 | 3.98 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.18 Other | | 0.05028 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 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 : 1142643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142643 -407.71687 -407.71687 -238.45273 -686.64444 244.51594 -273.22968 -407.71687 0 1142700 -407.71739 -407.71739 16.709223 26.385689 -10.984536 34.726516 -407.71739 0 1142800 -407.71741 -407.71741 -3.0422077 -2.9932304 2.032369 -8.1657616 -407.71741 0 1142900 -407.71741 -407.71741 0.69755715 1.5556189 0.26813841 0.26891414 -407.71741 0 1143000 -407.71741 -407.71741 0.43541899 -0.36648709 0.32598957 1.3467545 -407.71741 0 1143100 -407.71741 -407.71741 0.077207026 0.074265776 0.090671583 0.066683717 -407.71741 0 1143200 -407.71741 -407.71741 4.5807422e-05 9.305569e-05 0.00026765166 -0.00022328508 -407.71741 0 1143300 -407.71741 -407.71741 9.41704e-07 -4.5229856e-06 2.8872488e-06 4.4608488e-06 -407.71741 0 1143312 -407.71741 -407.71741 6.1460062e-06 7.4333956e-06 7.1460005e-06 3.8586224e-06 -407.71741 0 Loop time of 0.280928 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.716867044 -407.717408712 -407.717408712 Force two-norm initial, final = 0.671222 1.0391e-08 Force max component initial, final = 0.58954 6.38346e-09 Final line search alpha, max atom move = 1 6.38346e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22861 | 0.22861 | 0.22861 | 0.0 | 81.38 Neigh | 0.0065143 | 0.0065143 | 0.0065143 | 0.0 | 2.32 Comm | 0.011262 | 0.011262 | 0.011262 | 0.0 | 4.01 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.04 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.18 Other | | 0.03392 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 1143312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143312 -407.72928 -407.72928 -311.88342 -992.9711 266.93487 -209.61404 -407.72928 0 1143400 -407.72979 -407.72979 -0.30149241 0.010107973 -0.7758695 -0.13871569 -407.72979 0 1143500 -407.7298 -407.7298 0.89264274 -1.4253188 -0.35866921 4.4619162 -407.7298 0 1143600 -407.7298 -407.7298 0.026412385 0.021620997 -0.034173061 0.091789218 -407.7298 0 1143674 -407.7298 -407.7298 -0.00028910448 -0.0015561304 0.001353801 -0.00066498407 -407.7298 0 Loop time of 0.156187 on 1 procs for 362 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.72927545 -407.729799518 -407.729799518 Force two-norm initial, final = 0.902212 3.74343e-06 Force max component initial, final = 0.852367 1.33629e-06 Final line search alpha, max atom move = 1 1.33629e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12077 | 0.12077 | 0.12077 | 0.0 | 77.32 Neigh | 0.0099242 | 0.0099242 | 0.0099242 | 0.0 | 6.35 Comm | 0.0066035 | 0.0066035 | 0.0066035 | 0.0 | 4.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.18 Other | | 0.01857 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143674 -407.71845 -407.71845 -142.0644 -830.29127 343.62782 60.470262 -407.71845 0 1143700 -407.71901 -407.71901 -4.349037 -17.632124 2.377366 2.2076467 -407.71901 0 1143800 -407.71904 -407.71904 -19.854291 -14.386386 -36.910325 -8.2661616 -407.71904 0 1143900 -407.71905 -407.71905 -1.4276281 -2.3023101 -1.670506 -0.31006814 -407.71905 0 1144000 -407.71905 -407.71905 -0.083939296 -0.045448202 -0.041372725 -0.16499696 -407.71905 0 1144100 -407.71905 -407.71905 0.015804424 0.016636058 0.039997746 -0.0092205312 -407.71905 0 1144139 -407.71905 -407.71905 -0.0019753998 -0.0011344092 -0.0040241363 -0.00076765393 -407.71905 0 Loop time of 0.217782 on 1 procs for 465 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.718446505 -407.71904803 -407.71904803 Force two-norm initial, final = 0.776019 5.95853e-06 Force max component initial, final = 0.712568 3.45188e-06 Final line search alpha, max atom move = 1 3.45188e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16756 | 0.16756 | 0.16756 | 0.0 | 76.94 Neigh | 0.0114 | 0.0114 | 0.0114 | 0.0 | 5.23 Comm | 0.0096242 | 0.0096242 | 0.0096242 | 0.0 | 4.42 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.04 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.18 Other | | 0.02871 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144139 -407.68135 -407.68135 108.76415 -405.67311 350.11671 381.84884 -407.68135 0 1144200 -407.68246 -407.68246 14.629758 16.182513 25.385674 2.3210849 -407.68246 0 1144300 -407.68249 -407.68249 0.59993075 0.24043951 1.1267058 0.43264689 -407.68249 0 1144400 -407.68249 -407.68249 -0.16091008 -0.044139834 -0.28780193 -0.15078847 -407.68249 0 1144500 -407.68249 -407.68249 -0.13115976 0.04289201 -0.50944714 0.073075864 -407.68249 0 1144600 -407.68249 -407.68249 0.00013274812 0.00044576749 -0.0011224578 0.0010749347 -407.68249 0 1144665 -407.68249 -407.68249 -0.00024159272 -0.00052864283 -0.00018997353 -6.1617842e-06 -407.68249 0 Loop time of 0.223432 on 1 procs for 526 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.681351081 -407.682491775 -407.682491775 Force two-norm initial, final = 0.577918 8.51753e-07 Force max component initial, final = 0.348133 4.53898e-07 Final line search alpha, max atom move = 1 4.53898e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.169 | 0.169 | 0.169 | 0.0 | 75.64 Neigh | 0.016916 | 0.016916 | 0.016916 | 0.0 | 7.57 Comm | 0.01003 | 0.01003 | 0.01003 | 0.0 | 4.49 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.18 Other | | 0.02701 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144665 -407.62326 -407.62326 116.68746 -258.15293 142.34991 465.8654 -407.62326 0 1144700 -407.62442 -407.62442 8.187453 -3.6011747 30.804344 -2.6408103 -407.62442 0 1144800 -407.6245 -407.6245 -0.42775385 -0.67168784 -0.67712267 0.06554896 -407.6245 0 1144900 -407.6245 -407.6245 -0.012275296 -0.04128106 0.0060185722 -0.0015633986 -407.6245 0 1145000 -407.6245 -407.6245 0.0014041397 0.0045028074 0.00083627785 -0.0011266661 -407.6245 0 1145077 -407.6245 -407.6245 -5.1964119e-05 -6.083228e-05 -4.1774275e-05 -5.3285802e-05 -407.6245 0 Loop time of 0.175574 on 1 procs for 412 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.623262571 -407.624501189 -407.624501189 Force two-norm initial, final = 0.491929 1.26248e-07 Force max component initial, final = 0.39984 5.22302e-08 Final line search alpha, max atom move = 1 5.22302e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13118 | 0.13118 | 0.13118 | 0.0 | 74.71 Neigh | 0.014763 | 0.014763 | 0.014763 | 0.0 | 8.41 Comm | 0.0078828 | 0.0078828 | 0.0078828 | 0.0 | 4.49 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.17 Other | | 0.0214 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145077 -407.55256 -407.55256 -153.13115 -506.73931 -231.71501 279.06086 -407.55256 0 1145100 -407.55313 -407.55313 -15.510962 -32.869448 7.9182799 -21.581717 -407.55313 0 1145200 -407.5532 -407.5532 -1.1648988 -8.24287 4.0939912 0.65418222 -407.5532 0 1145300 -407.5532 -407.5532 2.0156605 2.6665002 1.7136364 1.666845 -407.5532 0 1145400 -407.55321 -407.55321 0.34833825 -0.069514026 0.76940307 0.34512571 -407.55321 0 1145500 -407.55321 -407.55321 -0.0021865518 0.025688186 -0.031685717 -0.00056212511 -407.55321 0 1145596 -407.55321 -407.55321 -0.0017910139 -0.0015101866 -0.0020220142 -0.0018408409 -407.55321 0 Loop time of 0.214235 on 1 procs for 519 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.552561036 -407.553205326 -407.553205326 Force two-norm initial, final = 0.542755 2.68616e-06 Force max component initial, final = 0.434975 1.73557e-06 Final line search alpha, max atom move = 1 1.73557e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16703 | 0.16703 | 0.16703 | 0.0 | 77.97 Neigh | 0.01148 | 0.01148 | 0.01148 | 0.0 | 5.36 Comm | 0.0092404 | 0.0092404 | 0.0092404 | 0.0 | 4.31 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.03 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.19 Other | | 0.02602 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 Neighbor list builds = 46 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 : 1145596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145596 -407.47912 -407.47912 -416.16432 -807.91452 -493.77005 53.19163 -407.47912 0 1145600 -407.47927 -407.47927 16.553768 13.687377 25.078239 10.895689 -407.47927 0 1145700 -407.47932 -407.47932 1.2144393 3.184133 -0.21457055 0.67375536 -407.47932 0 1145800 -407.47932 -407.47932 -3.5949631 -2.0074689 -5.6989865 -3.0784338 -407.47932 0 1145900 -407.47932 -407.47932 -0.050376795 -0.050043938 -0.10416097 0.003074523 -407.47932 0 1146000 -407.47932 -407.47932 0.00031796823 -0.00097192414 0.0052148713 -0.0032890425 -407.47932 0 1146100 -407.47932 -407.47932 4.4098048e-05 0.00012593947 -9.1944967e-05 9.8299641e-05 -407.47932 0 1146200 -407.47932 -407.47932 2.2045229e-08 4.1469955e-08 1.0328075e-08 1.4337656e-08 -407.47932 0 1146300 -407.47932 -407.47932 3.4623376e-09 -3.09342e-09 1.9417139e-08 -5.9367057e-09 -407.47932 0 1146335 -407.47932 -407.47932 8.2780748e-09 1.5734826e-08 4.4104218e-09 4.6889763e-09 -407.47932 0 Loop time of 0.291546 on 1 procs for 739 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.479117841 -407.479317697 -407.479317697 Force two-norm initial, final = 0.814418 1.48473e-11 Force max component initial, final = 0.693441 1.35062e-11 Final line search alpha, max atom move = 1 1.35062e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23309 | 0.23309 | 0.23309 | 0.0 | 79.95 Neigh | 0.00845 | 0.00845 | 0.00845 | 0.0 | 2.90 Comm | 0.012486 | 0.012486 | 0.012486 | 0.0 | 4.28 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.17 Other | | 0.0369 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 Neighbor list builds = 34 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 : 1146335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146335 -407.41058 -407.41058 -461.42723 -852.40535 -518.09031 -13.786019 -407.41058 0 1146400 -407.41074 -407.41074 -0.84791794 -1.4676829 -0.32878638 -0.74728458 -407.41074 0 1146500 -407.41074 -407.41074 -0.57112657 -0.95108318 0.076292858 -0.8385894 -407.41074 0 1146600 -407.41074 -407.41074 -0.11620899 -0.37211262 -0.12387459 0.14736025 -407.41074 0 1146700 -407.41074 -407.41074 0.076004242 -0.060371866 0.34386299 -0.055478402 -407.41074 0 1146753 -407.41074 -407.41074 -0.0025722923 -0.004482776 -0.00058919299 -0.0026449079 -407.41074 0 Loop time of 0.167209 on 1 procs for 418 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.410576734 -407.410741004 -407.410741004 Force two-norm initial, final = 0.856036 1.43256e-05 Force max component initial, final = 0.731417 3.84666e-06 Final line search alpha, max atom move = 1 3.84666e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13718 | 0.13718 | 0.13718 | 0.0 | 82.04 Neigh | 0.0019741 | 0.0019741 | 0.0019741 | 0.0 | 1.18 Comm | 0.0067809 | 0.0067809 | 0.0067809 | 0.0 | 4.06 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.19 Other | | 0.02089 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 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 : 1146753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146753 -407.35132 -407.35132 -374.25372 -711.15962 -426.55403 14.952481 -407.35132 0 1146800 -407.35143 -407.35143 -0.11320583 0.0037237989 -0.31252645 -0.030814847 -407.35143 0 1146900 -407.35143 -407.35143 -0.03305099 -0.015953325 -0.045209799 -0.037989847 -407.35143 0 1147000 -407.35143 -407.35143 -0.0049366646 -0.016920106 -0.00075900438 0.0028691165 -407.35143 0 1147100 -407.35143 -407.35143 -0.00033564666 -0.00035103343 -0.00021078876 -0.00044511778 -407.35143 0 1147192 -407.35143 -407.35143 -2.7379341e-08 -7.967244e-08 2.9452656e-08 -3.1918237e-08 -407.35143 0 Loop time of 0.182774 on 1 procs for 439 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.351315535 -407.351427541 -407.351427541 Force two-norm initial, final = 0.711469 4.75297e-10 Force max component initial, final = 0.610022 1.0121e-10 Final line search alpha, max atom move = 1 1.0121e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15183 | 0.15183 | 0.15183 | 0.0 | 83.07 Neigh | 0.001467 | 0.001467 | 0.001467 | 0.0 | 0.80 Comm | 0.0070491 | 0.0070491 | 0.0070491 | 0.0 | 3.86 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.17 Other | | 0.02204 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 1147192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147192 -407.30417 -407.30417 -281.70279 -542.66666 -331.44633 29.004632 -407.30417 0 1147200 -407.30424 -407.30424 15.068778 36.707237 11.982565 -3.4834686 -407.30424 0 1147300 -407.30424 -407.30424 -0.16687184 -0.19165718 -0.02990158 -0.27905678 -407.30424 0 1147400 -407.30424 -407.30424 -0.013058482 -0.016828019 0.014448219 -0.036795647 -407.30424 0 1147500 -407.30424 -407.30424 -0.00040090384 -0.00056651222 -0.0007758577 0.00013965841 -407.30424 0 1147503 -407.30424 -407.30424 0.0024815872 0.0040421105 0.0025714669 0.00083118437 -407.30424 0 Loop time of 0.131101 on 1 procs for 311 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.304172981 -407.304240958 -407.304240958 Force two-norm initial, final = 0.545922 4.23618e-06 Force max component initial, final = 0.465371 3.46649e-06 Final line search alpha, max atom move = 1 3.46649e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10821 | 0.10821 | 0.10821 | 0.0 | 82.54 Neigh | 0.0015931 | 0.0015931 | 0.0015931 | 0.0 | 1.22 Comm | 0.0050764 | 0.0050764 | 0.0050764 | 0.0 | 3.87 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.04 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.18 Other | | 0.01593 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 1147503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147503 -407.27269 -407.27269 -166.08044 -334.00806 -219.94181 55.70855 -407.27269 0 1147600 -407.27272 -407.27272 0.75744993 -0.92569441 2.3247219 0.87332227 -407.27272 0 1147700 -407.27272 -407.27272 0.056686168 -0.087430803 0.11762789 0.13986142 -407.27272 0 1147800 -407.27272 -407.27272 0.0055847135 0.0175582 0.0065290745 -0.0073331341 -407.27272 0 1147900 -407.27272 -407.27272 0.00020861002 0.00031551526 0.00027941259 3.0902219e-05 -407.27272 0 1147990 -407.27272 -407.27272 1.5726966e-08 1.6208728e-08 -6.2036968e-09 3.7175868e-08 -407.27272 0 Loop time of 0.202777 on 1 procs for 487 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.272686433 -407.272724422 -407.272724422 Force two-norm initial, final = 0.346432 5.12739e-10 Force max component initial, final = 0.286378 9.40244e-11 Final line search alpha, max atom move = 1 9.40244e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16635 | 0.16635 | 0.16635 | 0.0 | 82.04 Neigh | 0.0035095 | 0.0035095 | 0.0035095 | 0.0 | 1.73 Comm | 0.0079541 | 0.0079541 | 0.0079541 | 0.0 | 3.92 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.16 Other | | 0.02456 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 1147990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147990 -407.26051 -407.26051 -48.965312 -116.32731 -83.658733 53.090103 -407.26051 0 1148000 -407.26051 -407.26051 -2.1769554 -3.6277899 -2.8901503 -0.012926094 -407.26051 0 1148100 -407.26052 -407.26052 0.32830738 0.43628848 0.41409053 0.13454314 -407.26052 0 1148200 -407.26052 -407.26052 -0.007589493 0.016976197 -0.0055375776 -0.034207098 -407.26052 0 1148300 -407.26052 -407.26052 -0.0012532309 -0.0016337254 -0.0026932063 0.00056723894 -407.26052 0 1148400 -407.26052 -407.26052 -1.8838381e-06 0.00012167532 -0.00010450695 -2.2819885e-05 -407.26052 0 1148414 -407.26052 -407.26052 7.5947773e-09 4.5615367e-06 1.1555468e-06 -5.6942992e-06 -407.26052 0 Loop time of 0.174643 on 1 procs for 424 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.260505001 -407.260517366 -407.260517366 Force two-norm initial, final = 0.131425 6.65761e-09 Force max component initial, final = 0.0997281 4.8814e-09 Final line search alpha, max atom move = 1 4.8814e-09 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14375 | 0.14375 | 0.14375 | 0.0 | 82.31 Neigh | 0.0024533 | 0.0024533 | 0.0024533 | 0.0 | 1.40 Comm | 0.0068674 | 0.0068674 | 0.0068674 | 0.0 | 3.93 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.04 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.18 Other | | 0.02118 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 1148414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148414 -407.26946 -407.26946 56.551917 85.514901 62.507544 21.633306 -407.26946 0 1148500 -407.26947 -407.26947 -0.022769881 0.024652058 0.018434655 -0.11139636 -407.26947 0 1148600 -407.26947 -407.26947 -0.0050826097 -0.0056044033 -0.0053196054 -0.0043238204 -407.26947 0 1148664 -407.26947 -407.26947 0.0021615635 0.002579148 0.0014376145 0.0024679278 -407.26947 0 Loop time of 0.103487 on 1 procs for 250 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.269462409 -407.269466917 -407.269466917 Force two-norm initial, final = 0.0930152 3.30329e-06 Force max component initial, final = 0.0733103 2.21107e-06 Final line search alpha, max atom move = 1 2.21107e-06 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085772 | 0.085772 | 0.085772 | 0.0 | 82.88 Neigh | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.97 Comm | 0.0040164 | 0.0040164 | 0.0040164 | 0.0 | 3.88 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.03 Modify | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.17 Other | | 0.01249 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 1148664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148664 -407.29808 -407.29808 174.94159 301.57956 202.92604 20.319185 -407.29808 0 1148700 -407.2981 -407.2981 1.5609074 3.2795847 -0.47302697 1.8761644 -407.2981 0 1148800 -407.2981 -407.2981 0.21474188 0.27818139 0.19967757 0.16636668 -407.2981 0 1148900 -407.2981 -407.2981 0.15078765 0.053552415 0.19028412 0.20852641 -407.2981 0 1149000 -407.2981 -407.2981 0.0042200841 -0.035771051 0.043991547 0.0044397555 -407.2981 0 1149091 -407.2981 -407.2981 -0.00067322406 -0.0065331498 0.0020487593 0.0024647183 -407.2981 0 Loop time of 0.175319 on 1 procs for 427 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.298081688 -407.29810434 -407.29810434 Force two-norm initial, final = 0.312232 6.84877e-06 Force max component initial, final = 0.258548 5.60097e-06 Final line search alpha, max atom move = 1 5.60097e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14641 | 0.14641 | 0.14641 | 0.0 | 83.51 Neigh | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.28 Comm | 0.0067246 | 0.0067246 | 0.0067246 | 0.0 | 3.84 Output | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.04 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.17 Other | | 0.02132 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 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 : 1149091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149091 -407.34285 -407.34285 290.28596 512.59149 317.27779 40.988601 -407.34285 0 1149100 -407.3429 -407.3429 -23.10711 -8.2919072 -20.141622 -40.887802 -407.3429 0 1149200 -407.34291 -407.34291 0.20494146 0.18798526 0.18491 0.24192912 -407.34291 0 1149300 -407.34291 -407.34291 0.027866661 -0.025713567 0.045594783 0.063718766 -407.34291 0 1149305 -407.34291 -407.34291 -0.039145401 -0.039122353 -0.051059739 -0.02725411 -407.34291 0 Loop time of 0.102635 on 1 procs for 214 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.342848536 -407.342905654 -407.342905654 Force two-norm initial, final = 0.518106 6.08884e-05 Force max component initial, final = 0.439504 4.37849e-05 Final line search alpha, max atom move = 1 4.37849e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08392 | 0.08392 | 0.08392 | 0.0 | 81.77 Neigh | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 1.48 Comm | 0.0040257 | 0.0040257 | 0.0040257 | 0.0 | 3.92 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.04 Modify | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.19 Other | | 0.01293 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 1149305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149305 -407.40015 -407.40015 384.73165 685.43617 414.3943 54.364478 -407.40015 0 1149400 -407.40025 -407.40025 -1.4007119 -1.3605993 -1.3391429 -1.5023934 -407.40025 0 1149500 -407.40025 -407.40025 0.34795547 0.90061945 0.10221299 0.041033972 -407.40025 0 1149600 -407.40025 -407.40025 -0.086868224 0.29056252 0.091729077 -0.64289627 -407.40025 0 1149700 -407.40025 -407.40025 0.24523933 0.28789342 0.61685762 -0.16903305 -407.40025 0 1149800 -407.40025 -407.40025 -0.015683518 -0.03595319 -0.020269036 0.0091716708 -407.40025 0 1149900 -407.40025 -407.40025 0.0062601358 0.0090696691 0.015270891 -0.0055601524 -407.40025 0 1150000 -407.40025 -407.40025 -0.0039983089 -0.007772928 -0.0032927585 -0.00092924004 -407.40025 0 1150100 -407.40025 -407.40025 -9.4749742e-06 -7.1982412e-06 -8.9928753e-06 -1.2233806e-05 -407.40025 0 1150200 -407.40025 -407.40025 3.1388837e-09 2.0285415e-08 5.5616388e-09 -1.6430403e-08 -407.40025 0 1150280 -407.40025 -407.40025 -5.1539213e-10 4.0883285e-09 5.525141e-10 -6.187019e-09 -407.40025 0 Loop time of 0.431503 on 1 procs for 975 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.40014988 -407.400252425 -407.400252425 Force two-norm initial, final = 0.688498 7.20177e-12 Force max component initial, final = 0.58782 5.3079e-12 Final line search alpha, max atom move = 1 5.3079e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35741 | 0.35741 | 0.35741 | 0.0 | 82.83 Neigh | 0.0022161 | 0.0022161 | 0.0022161 | 0.0 | 0.51 Comm | 0.017002 | 0.017002 | 0.017002 | 0.0 | 3.94 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.18 Other | | 0.05395 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1150280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150280 -407.46713 -407.46713 470.89521 830.67661 506.77356 75.235452 -407.46713 0 1150300 -407.46729 -407.46729 3.3902204 2.7830772 2.734036 4.6535479 -407.46729 0 1150400 -407.46729 -407.46729 0.12554237 0.12716338 0.1241024 0.12536133 -407.46729 0 1150500 -407.46729 -407.46729 -0.004214075 -0.033539743 -0.030848114 0.051745633 -407.46729 0 1150600 -407.46729 -407.46729 0.0072637933 0.0026671752 0.0044687881 0.014655417 -407.46729 0 1150700 -407.46729 -407.46729 -8.0690901e-08 1.2372123e-07 1.2240115e-08 -3.7803405e-07 -407.46729 0 1150709 -407.46729 -407.46729 -1.3245429e-07 2.1100214e-06 -2.6881262e-06 1.8074198e-07 -407.46729 0 Loop time of 0.170041 on 1 procs for 429 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.467131379 -407.467290715 -407.467290715 Force two-norm initial, final = 0.837268 2.95049e-09 Force max component initial, final = 0.712566 2.30641e-09 Final line search alpha, max atom move = 1 2.30641e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13708 | 0.13708 | 0.13708 | 0.0 | 80.62 Neigh | 0.0039144 | 0.0039144 | 0.0039144 | 0.0 | 2.30 Comm | 0.0071177 | 0.0071177 | 0.0071177 | 0.0 | 4.19 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.18 Other | | 0.02157 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1150709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150709 -407.54026 -407.54026 449.94024 815.31958 513.44344 21.05769 -407.54026 0 1150800 -407.54043 -407.54043 0.020898436 0.063645777 -0.03429855 0.033348079 -407.54043 0 1150900 -407.54043 -407.54043 0.088799281 0.11840004 0.09419447 0.053803334 -407.54043 0 1151000 -407.54043 -407.54043 -0.081179976 -0.13172214 -0.069606317 -0.042211467 -407.54043 0 1151100 -407.54043 -407.54043 -0.001056195 -0.00044147239 0.0014517304 -0.0041788429 -407.54043 0 1151200 -407.54043 -407.54043 -9.6480248e-05 -9.0986998e-05 -8.7578416e-05 -0.00011087533 -407.54043 0 1151300 -407.54043 -407.54043 6.8980491e-09 1.0577049e-08 -1.861475e-09 1.1978573e-08 -407.54043 0 1151400 -407.54043 -407.54043 1.9921479e-08 -1.0677981e-09 3.255182e-08 2.8280416e-08 -407.54043 0 1151432 -407.54043 -407.54043 -7.6958559e-10 -8.2883755e-10 2.6624836e-10 -1.7461676e-09 -407.54043 0 Loop time of 0.282449 on 1 procs for 723 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.540257394 -407.540425646 -407.540425646 Force two-norm initial, final = 0.827169 2.31881e-12 Force max component initial, final = 0.699624 1.49909e-12 Final line search alpha, max atom move = 1 1.49909e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22996 | 0.22996 | 0.22996 | 0.0 | 81.41 Neigh | 0.0039022 | 0.0039022 | 0.0039022 | 0.0 | 1.38 Comm | 0.01171 | 0.01171 | 0.01171 | 0.0 | 4.15 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.19 Other | | 0.03627 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1151432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151432 -407.61143 -407.61143 207.88082 520.74153 297.46685 -194.56592 -407.61143 0 1151500 -407.61187 -407.61187 -7.4750472 0.98602638 3.1221661 -26.533334 -407.61187 0 1151600 -407.61187 -407.61187 -2.4378969 -1.0459491 -2.9952577 -3.2724838 -407.61187 0 1151700 -407.61187 -407.61187 0.065058963 1.6914278 -0.87539318 -0.62085772 -407.61187 0 1151800 -407.61187 -407.61187 0.0015334247 -0.0063812494 0.013308854 -0.0023273302 -407.61187 0 1151900 -407.61187 -407.61187 0.0026520693 0.0042681709 0.002220426 0.0014676109 -407.61187 0 1152000 -407.61187 -407.61187 -4.2910269e-07 -1.6399683e-06 -5.5575386e-07 9.0841414e-07 -407.61187 0 1152100 -407.61187 -407.61187 3.3821047e-08 7.5300618e-08 2.6088728e-08 7.3794787e-11 -407.61187 0 1152166 -407.61187 -407.61187 -9.9612805e-09 2.256383e-09 -7.9076328e-09 -2.4232592e-08 -407.61187 0 Loop time of 0.297061 on 1 procs for 734 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.611430519 -407.611874363 -407.611874363 Force two-norm initial, final = 0.546562 2.21505e-11 Force max component initial, final = 0.446989 2.0807e-11 Final line search alpha, max atom move = 1 2.0807e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23832 | 0.23832 | 0.23832 | 0.0 | 80.22 Neigh | 0.0072601 | 0.0072601 | 0.0072601 | 0.0 | 2.44 Comm | 0.012501 | 0.012501 | 0.012501 | 0.0 | 4.21 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.18 Other | | 0.03835 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152166 -407.67007 -407.67007 -78.591395 227.77344 -46.290756 -417.25687 -407.67007 0 1152200 -407.67098 -407.67098 -25.830885 -21.518385 -63.735291 7.7610232 -407.67098 0 1152300 -407.67103 -407.67103 5.1768393 7.6174055 6.6369086 1.2762036 -407.67103 0 1152400 -407.67103 -407.67103 0.094334808 0.46744223 -0.024585521 -0.15985229 -407.67103 0 1152500 -407.67103 -407.67103 -0.22809949 -0.06585452 -0.22555439 -0.39288955 -407.67103 0 1152600 -407.67103 -407.67103 0.00010728412 0.0013997474 -0.00043988826 -0.00063800679 -407.67103 0 1152700 -407.67103 -407.67103 5.547422e-05 5.3752295e-05 6.2098311e-05 5.0572053e-05 -407.67103 0 1152800 -407.67103 -407.67103 1.0238128e-07 -2.8577487e-08 -1.2847334e-07 4.6419468e-07 -407.67103 0 1152817 -407.67103 -407.67103 -1.3355398e-08 5.7599423e-08 -5.0734252e-08 -4.6931364e-08 -407.67103 0 Loop time of 0.265158 on 1 procs for 651 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 = -407.670074869 -407.671028231 -407.671028231 Force two-norm initial, final = 0.426479 7.81617e-11 Force max component initial, final = 0.358211 4.94343e-11 Final line search alpha, max atom move = 1 4.94343e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20817 | 0.20817 | 0.20817 | 0.0 | 78.51 Neigh | 0.0097375 | 0.0097375 | 0.0097375 | 0.0 | 3.67 Comm | 0.011687 | 0.011687 | 0.011687 | 0.0 | 4.41 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.05 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.19 Other | | 0.03494 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152817 -407.70893 -407.70893 -107.08802 343.36217 -265.12097 -399.50527 -407.70893 0 1152900 -407.70988 -407.70988 6.338072 4.7229046 13.809183 0.48212783 -407.70988 0 1153000 -407.7099 -407.7099 -0.47543987 -2.1583907 -1.3955664 2.1276374 -407.7099 0 1153100 -407.7099 -407.7099 -0.0065029247 0.064520213 0.078996883 -0.16302587 -407.7099 0 1153200 -407.7099 -407.7099 -0.010526522 -0.014070623 -0.014534529 -0.0029744123 -407.7099 0 1153300 -407.7099 -407.7099 0.0065904948 0.0078676223 0.0062410009 0.0056628611 -407.7099 0 1153374 -407.7099 -407.7099 -2.7284494e-05 -2.3661311e-05 -2.8565052e-05 -2.962712e-05 -407.7099 0 Loop time of 0.232753 on 1 procs for 557 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.708932262 -407.709895739 -407.709895739 Force two-norm initial, final = 0.518243 5.15333e-08 Force max component initial, final = 0.342944 2.54337e-08 Final line search alpha, max atom move = 1 2.54337e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18129 | 0.18129 | 0.18129 | 0.0 | 77.89 Neigh | 0.010045 | 0.010045 | 0.010045 | 0.0 | 4.32 Comm | 0.010206 | 0.010206 | 0.010206 | 0.0 | 4.38 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.17 Other | | 0.03073 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153374 -407.72389 -407.72389 94.752468 770.53006 -316.68481 -169.58785 -407.72389 0 1153400 -407.72437 -407.72437 -63.074874 -44.724817 -24.181312 -120.31849 -407.72437 0 1153500 -407.7244 -407.7244 0.59737939 7.0968311 0.73175136 -6.0364443 -407.7244 0 1153600 -407.7244 -407.7244 -1.2715341 -1.1653126 -0.22393772 -2.4253521 -407.7244 0 1153700 -407.7244 -407.7244 -0.09510629 -0.14903105 -0.10931629 -0.026971525 -407.7244 0 1153800 -407.7244 -407.7244 0.00041402303 -0.0022831193 0.0019887918 0.0015363965 -407.7244 0 1153892 -407.7244 -407.7244 2.2182752e-05 1.084267e-05 1.3639562e-05 4.2066023e-05 -407.7244 0 Loop time of 0.211313 on 1 procs for 518 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.723885092 -407.724404245 -407.724404245 Force two-norm initial, final = 0.732158 3.926e-08 Force max component initial, final = 0.661362 3.61116e-08 Final line search alpha, max atom move = 1 3.61116e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16289 | 0.16289 | 0.16289 | 0.0 | 77.08 Neigh | 0.012687 | 0.012687 | 0.012687 | 0.0 | 6.00 Comm | 0.0094259 | 0.0094259 | 0.0094259 | 0.0 | 4.46 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.04 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.18 Other | | 0.02587 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153892 -407.7154 -407.7154 246.38703 979.43322 -286.88727 46.615128 -407.7154 0 1153900 -407.7158 -407.7158 28.01394 7.6048561 57.204826 19.232136 -407.7158 0 1154000 -407.71583 -407.71583 -0.92277114 -1.5497172 -3.0260445 1.8074483 -407.71583 0 1154100 -407.71583 -407.71583 -0.026868864 0.95686763 0.49116427 -1.5286385 -407.71583 0 1154200 -407.71583 -407.71583 0.11217964 0.13123451 0.12778737 0.077517018 -407.71583 0 1154300 -407.71583 -407.71583 1.0462496e-05 0.00019549488 -5.5503762e-05 -0.00010860363 -407.71583 0 1154400 -407.71583 -407.71583 2.9940068e-08 -1.3065032e-07 7.3720168e-08 1.4675036e-07 -407.71583 0 1154416 -407.71583 -407.71583 -3.679176e-07 -1.7686329e-06 2.8950179e-07 3.7537834e-07 -407.71583 0 Loop time of 0.21747 on 1 procs for 524 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.715397187 -407.715833978 -407.715833978 Force two-norm initial, final = 0.877781 1.5924e-09 Force max component initial, final = 0.84069 1.51739e-09 Final line search alpha, max atom move = 1 1.51739e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17845 | 0.17845 | 0.17845 | 0.0 | 82.06 Neigh | 0.0033972 | 0.0033972 | 0.0033972 | 0.0 | 1.56 Comm | 0.0086863 | 0.0086863 | 0.0086863 | 0.0 | 3.99 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.04 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.17 Other | | 0.02649 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 1154416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154416 -407.69672 -407.69672 208.08655 744.37673 -249.11349 128.99642 -407.69672 0 1154500 -407.69713 -407.69713 -0.90941196 -0.6459726 -1.3532339 -0.7290294 -407.69713 0 1154600 -407.69714 -407.69714 0.0012958787 -0.1521053 0.049867309 0.10612563 -407.69714 0 1154700 -407.69714 -407.69714 0.0050413 -0.0017661445 0.020608412 -0.0037183675 -407.69714 0 1154703 -407.69714 -407.69714 0.0042329376 -0.0055596427 0.0079803686 0.010278087 -407.69714 0 Loop time of 0.130054 on 1 procs for 287 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.696716612 -407.697136198 -407.697136198 Force two-norm initial, final = 0.684954 1.22786e-05 Force max component initial, final = 0.639045 8.82539e-06 Final line search alpha, max atom move = 1 8.82539e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10049 | 0.10049 | 0.10049 | 0.0 | 77.27 Neigh | 0.0085385 | 0.0085385 | 0.0085385 | 0.0 | 6.57 Comm | 0.0053911 | 0.0053911 | 0.0053911 | 0.0 | 4.15 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.04 Modify | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.15 Other | | 0.01538 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154703 -407.68455 -407.68455 -47.434218 105.60981 -261.05056 13.138093 -407.68455 0 1154800 -407.68469 -407.68469 0.47744312 2.6920268 -6.8811052 5.6214077 -407.68469 0 1154900 -407.68469 -407.68469 0.42390211 0.34385758 -0.81179396 1.7396427 -407.68469 0 1155000 -407.68469 -407.68469 -0.15938545 -0.12343944 -0.091907965 -0.26280896 -407.68469 0 1155100 -407.68469 -407.68469 6.6998957e-06 -0.00083944357 -0.0029942353 0.0038537786 -407.68469 0 1155200 -407.68469 -407.68469 1.0532727e-05 -6.731417e-06 2.3586477e-05 1.4743121e-05 -407.68469 0 1155300 -407.68469 -407.68469 7.9865309e-08 2.407985e-06 -2.8749299e-06 7.0654082e-07 -407.68469 0 1155400 -407.68469 -407.68469 -6.2534851e-08 -5.3681473e-08 -7.8495929e-08 -5.5427152e-08 -407.68469 0 1155426 -407.68469 -407.68469 -1.4915388e-10 8.0737022e-10 -1.7219286e-10 -1.082639e-09 -407.68469 0 Loop time of 0.296242 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.684548471 -407.684694145 -407.684694145 Force two-norm initial, final = 0.24475 4.44497e-12 Force max component initial, final = 0.224154 1.28654e-12 Final line search alpha, max atom move = 1 1.28654e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24139 | 0.24139 | 0.24139 | 0.0 | 81.49 Neigh | 0.005964 | 0.005964 | 0.005964 | 0.0 | 2.01 Comm | 0.011966 | 0.011966 | 0.011966 | 0.0 | 4.04 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.04 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.17 Other | | 0.0363 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 1155426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155426 -407.67318 -407.67318 -351.8809 -619.32777 -287.41508 -148.89985 -407.67318 0 1155500 -407.67332 -407.67332 0.69083971 5.4222604 0.48314147 -3.8328827 -407.67332 0 1155600 -407.67332 -407.67332 0.22338154 -0.71901734 0.070169345 1.3189926 -407.67332 0 1155700 -407.67332 -407.67332 0.1088613 -0.41497462 0.67634505 0.065213463 -407.67332 0 1155800 -407.67332 -407.67332 -0.0017732499 -0.0088584062 -0.0079367107 0.011475367 -407.67332 0 1155900 -407.67332 -407.67332 9.3736722e-07 -1.4156902e-06 5.7716131e-06 -1.5438212e-06 -407.67332 0 1156000 -407.67332 -407.67332 1.923372e-07 1.4331684e-07 3.674198e-07 6.6274973e-08 -407.67332 0 1156100 -407.67332 -407.67332 1.5253783e-08 1.6849989e-08 1.4701148e-08 1.4210211e-08 -407.67332 0 1156101 -407.67332 -407.67332 -7.8025989e-10 2.0901023e-09 -6.2886767e-10 -3.8020143e-09 -407.67332 0 Loop time of 0.275433 on 1 procs for 675 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.673176279 -407.673324363 -407.673324363 Force two-norm initial, final = 0.600769 6.57837e-12 Force max component initial, final = 0.531788 3.26365e-12 Final line search alpha, max atom move = 1 3.26365e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22639 | 0.22639 | 0.22639 | 0.0 | 82.19 Neigh | 0.0038803 | 0.0038803 | 0.0038803 | 0.0 | 1.41 Comm | 0.010839 | 0.010839 | 0.010839 | 0.0 | 3.94 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.18 Other | | 0.03375 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 1156101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156101 -407.6403 -407.6403 -431.78011 -919.47017 -287.11623 -88.753937 -407.6403 0 1156200 -407.64057 -407.64057 0.2629993 2.1306086 -1.0331076 -0.30850317 -407.64057 0 1156300 -407.64057 -407.64057 3.7392939 2.3562749 2.1791309 6.6824758 -407.64057 0 1156400 -407.64057 -407.64057 0.31250563 0.21271556 0.3195642 0.40523713 -407.64057 0 1156486 -407.64057 -407.64057 0.0023216092 0.11493759 -0.035394596 -0.072578168 -407.64057 0 Loop time of 0.159335 on 1 procs for 385 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.640302942 -407.640574165 -407.640574165 Force two-norm initial, final = 0.831293 0.000129437 Force max component initial, final = 0.789311 9.86825e-05 Final line search alpha, max atom move = 1 9.86825e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12803 | 0.12803 | 0.12803 | 0.0 | 80.35 Neigh | 0.0053458 | 0.0053458 | 0.0053458 | 0.0 | 3.36 Comm | 0.0065117 | 0.0065117 | 0.0065117 | 0.0 | 4.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.17 Other | | 0.01914 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 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 : 1156486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156486 -407.5746 -407.5746 -357.04419 -883.44365 -293.02471 105.33579 -407.5746 0 1156500 -407.57492 -407.57492 -74.001865 -27.884387 -43.513834 -150.60737 -407.57492 0 1156600 -407.57494 -407.57494 -0.37654654 -0.79703329 0.73376674 -1.0663731 -407.57494 0 1156700 -407.57494 -407.57494 -1.3858219 -1.0919873 -0.50150628 -2.5639721 -407.57494 0 1156800 -407.57494 -407.57494 0.067451268 -0.18636805 0.26234009 0.12638176 -407.57494 0 1156900 -407.57494 -407.57494 0.35115471 0.0086767213 0.2813176 0.76346982 -407.57494 0 1157000 -407.57494 -407.57494 0.024491129 0.022461024 0.01018021 0.040832152 -407.57494 0 1157100 -407.57494 -407.57494 0.035056918 0.049203128 -0.0019163312 0.057883957 -407.57494 0 1157200 -407.57494 -407.57494 0.001793699 -0.022288631 0.027697852 -2.8124269e-05 -407.57494 0 1157300 -407.57494 -407.57494 1.7012466e-05 -0.00024232376 0.00030678897 -1.342781e-05 -407.57494 0 1157400 -407.57494 -407.57494 2.2844948e-08 7.361328e-08 4.9820224e-08 -5.4898661e-08 -407.57494 0 1157500 -407.57494 -407.57494 4.1281012e-08 5.7389151e-08 -2.6245563e-08 9.2699447e-08 -407.57494 0 1157503 -407.57494 -407.57494 -2.2428252e-08 -9.2923779e-08 6.5526659e-08 -3.9887636e-08 -407.57494 0 Loop time of 0.417971 on 1 procs for 1017 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.57460128 -407.574943295 -407.574943295 Force two-norm initial, final = 0.805758 1.0403e-10 Force max component initial, final = 0.75816 7.97634e-11 Final line search alpha, max atom move = 1 7.97634e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3402 | 0.3402 | 0.3402 | 0.0 | 81.39 Neigh | 0.0082493 | 0.0082493 | 0.0082493 | 0.0 | 1.97 Comm | 0.01695 | 0.01695 | 0.01695 | 0.0 | 4.06 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.04 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.17 Other | | 0.0517 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9394 Ave neighs/atom = 80.9828 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157503 -407.61155 -407.61155 197.71327 -94.167791 769.53557 -82.227981 -407.61155 0 1157600 -407.61174 -407.61174 0.085782933 0.08791073 0.052108218 0.11732985 -407.61174 0 1157700 -407.61174 -407.61174 -0.094201972 -0.20002814 0.0039016444 -0.086479417 -407.61174 0 1157800 -407.61174 -407.61174 -0.065160978 -0.13909228 0.0042269837 -0.060617643 -407.61174 0 1157900 -407.61174 -407.61174 0.023117443 0.0062271269 -0.0013718741 0.064497076 -407.61174 0 1158000 -407.61174 -407.61174 6.9388208e-06 -3.6886849e-06 1.1406993e-05 1.3098155e-05 -407.61174 0 1158075 -407.61174 -407.61174 1.2277735e-06 2.4121249e-06 2.137389e-06 -8.661935e-07 -407.61174 0 Loop time of 0.253225 on 1 procs for 572 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.611550301 -407.611739567 -407.611739567 Force two-norm initial, final = 0.669089 2.87965e-09 Force max component initial, final = 0.660247 2.07032e-09 Final line search alpha, max atom move = 1 2.07032e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2082 | 0.2082 | 0.2082 | 0.0 | 82.22 Neigh | 0.0024409 | 0.0024409 | 0.0024409 | 0.0 | 0.96 Comm | 0.010005 | 0.010005 | 0.010005 | 0.0 | 3.95 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.18 Other | | 0.03203 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 1158075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158075 -407.53467 -407.53467 -253.88753 -701.25047 -296.62338 236.21126 -407.53467 0 1158100 -407.5351 -407.5351 6.418104 -1.9194595 6.8688732 14.304898 -407.5351 0 1158200 -407.53513 -407.53513 1.3254238 6.6870303 -5.5416772 2.8309183 -407.53513 0 1158300 -407.53513 -407.53513 0.26555707 1.4307217 -0.48493583 -0.14911466 -407.53513 0 1158400 -407.53513 -407.53513 0.069681688 0.21842234 -0.022277467 0.012900192 -407.53513 0 1158500 -407.53513 -407.53513 0.097980316 0.076881497 0.048744857 0.1683146 -407.53513 0 1158545 -407.53513 -407.53513 -0.0027805961 -0.0027259657 -0.0030077668 -0.0026080558 -407.53513 0 Loop time of 0.203819 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.534674464 -407.535127512 -407.535127512 Force two-norm initial, final = 0.688217 4.59625e-06 Force max component initial, final = 0.601752 2.58064e-06 Final line search alpha, max atom move = 1 2.58064e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16011 | 0.16011 | 0.16011 | 0.0 | 78.55 Neigh | 0.010213 | 0.010213 | 0.010213 | 0.0 | 5.01 Comm | 0.0084996 | 0.0084996 | 0.0084996 | 0.0 | 4.17 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.18 Other | | 0.02458 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158545 -407.44606 -407.44606 -371.86426 -863.31972 -440.80815 188.53509 -407.44606 0 1158600 -407.44643 -407.44643 4.0251282 5.9968927 9.3892626 -3.3107706 -407.44643 0 1158700 -407.44643 -407.44643 -0.037546025 -0.33808156 0.31383179 -0.08838831 -407.44643 0 1158800 -407.44643 -407.44643 -0.32509075 -0.032497534 -0.48850892 -0.4542658 -407.44643 0 1158900 -407.44643 -407.44643 0.040299867 0.11286899 0.00049687241 0.0075337403 -407.44643 0 1159000 -407.44643 -407.44643 -0.10558685 -0.11942497 -0.11117911 -0.086156455 -407.44643 0 1159100 -407.44643 -407.44643 0.0017549527 0.0091679639 -0.0061512966 0.0022481907 -407.44643 0 1159124 -407.44643 -407.44643 0.00061969235 -0.0023724588 0.0041023135 0.00012922235 -407.44643 0 Loop time of 0.246786 on 1 procs for 579 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.446058939 -407.446432566 -407.446432566 Force two-norm initial, final = 0.849221 1.24664e-05 Force max component initial, final = 0.740704 3.51906e-06 Final line search alpha, max atom move = 1 3.51906e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19876 | 0.19876 | 0.19876 | 0.0 | 80.54 Neigh | 0.0070121 | 0.0070121 | 0.0070121 | 0.0 | 2.84 Comm | 0.010006 | 0.010006 | 0.010006 | 0.0 | 4.05 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.19 Other | | 0.03044 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159124 -407.35881 -407.35881 -394.7465 -900.16229 -466.37081 182.29359 -407.35881 0 1159200 -407.35915 -407.35915 2.1373294 1.3358598 1.1530765 3.923052 -407.35915 0 1159300 -407.35916 -407.35916 -1.2774293 -0.4628503 -1.7633066 -1.6061309 -407.35916 0 1159400 -407.35916 -407.35916 0.32520938 0.04510921 0.39689475 0.53362419 -407.35916 0 1159500 -407.35916 -407.35916 -0.0055160806 0.0150421 -0.0046002305 -0.026990112 -407.35916 0 1159600 -407.35916 -407.35916 0.0016952286 -0.0037929201 0.0052523628 0.003626243 -407.35916 0 1159700 -407.35916 -407.35916 0.00016392553 0.0002531262 0.0029232253 -0.0026845749 -407.35916 0 1159800 -407.35916 -407.35916 -9.6329749e-05 -2.3393661e-06 -0.00074814479 0.00046149491 -407.35916 0 1159816 -407.35916 -407.35916 -1.3645321e-05 0.00080223446 -0.00044217131 -0.00040099912 -407.35916 0 Loop time of 0.309375 on 1 procs for 692 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.358811124 -407.359156098 -407.359156098 Force two-norm initial, final = 0.885001 8.67227e-07 Force max component initial, final = 0.772125 6.88238e-07 Final line search alpha, max atom move = 1 6.88238e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24946 | 0.24946 | 0.24946 | 0.0 | 80.64 Neigh | 0.0095692 | 0.0095692 | 0.0095692 | 0.0 | 3.09 Comm | 0.0124 | 0.0124 | 0.0124 | 0.0 | 4.01 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.19 Other | | 0.03726 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159816 -407.27885 -407.27885 -319.59992 -792.90681 -389.27612 223.38316 -407.27885 0 1159900 -407.27922 -407.27922 -4.2430168 -5.6719318 -2.4837892 -4.5733294 -407.27922 0 1160000 -407.27922 -407.27922 0.19779489 0.29208893 0.29562255 0.0056731916 -407.27922 0 1160100 -407.27922 -407.27922 0.15708809 0.18572063 0.07969274 0.20585089 -407.27922 0 1160200 -407.27922 -407.27922 0.26961556 0.19439239 0.35843205 0.25602224 -407.27922 0 1160300 -407.27922 -407.27922 -0.26261538 -0.47613816 -0.1955284 -0.11617959 -407.27922 0 1160333 -407.27922 -407.27922 -0.00044133645 0.0015058813 -0.0057047151 0.0028748244 -407.27922 0 Loop time of 0.224121 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.278854112 -407.279219829 -407.279219829 Force two-norm initial, final = 0.783628 1.90215e-05 Force max component initial, final = 0.679951 4.89135e-06 Final line search alpha, max atom move = 1 4.89135e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18171 | 0.18171 | 0.18171 | 0.0 | 81.08 Neigh | 0.0059988 | 0.0059988 | 0.0059988 | 0.0 | 2.68 Comm | 0.0088708 | 0.0088708 | 0.0088708 | 0.0 | 3.96 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.18 Other | | 0.02706 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160333 -407.20915 -407.20915 -232.23222 -646.58191 -292.63588 242.52112 -407.20915 0 1160400 -407.2095 -407.2095 6.540227 10.536365 -17.609401 26.693717 -407.2095 0 1160500 -407.20951 -407.20951 2.8862518 2.5549189 4.5078081 1.5960284 -407.20951 0 1160600 -407.20951 -407.20951 0.13777423 0.038982861 0.15217491 0.22216491 -407.20951 0 1160700 -407.20951 -407.20951 -0.050623501 -0.056466461 -0.062794839 -0.032609204 -407.20951 0 1160800 -407.20951 -407.20951 -0.0019969338 0.00098390862 -0.0035141734 -0.0034605366 -407.20951 0 1160821 -407.20951 -407.20951 0.00071583393 0.00049885402 0.00042787822 0.0012207696 -407.20951 0 Loop time of 0.213595 on 1 procs for 488 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 = -407.209154315 -407.209507484 -407.209507484 Force two-norm initial, final = 0.646326 2.3091e-06 Force max component initial, final = 0.554361 1.0463e-06 Final line search alpha, max atom move = 1 1.0463e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17022 | 0.17022 | 0.17022 | 0.0 | 79.70 Neigh | 0.0094788 | 0.0094788 | 0.0094788 | 0.0 | 4.44 Comm | 0.0085793 | 0.0085793 | 0.0085793 | 0.0 | 4.02 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.17 Other | | 0.02487 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1160821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160821 -407.15293 -407.15293 -142.96827 -476.72035 -194.76243 242.57796 -407.15293 0 1160900 -407.15324 -407.15324 -0.67642891 -0.36971008 -0.13441114 -1.5251655 -407.15324 0 1161000 -407.15324 -407.15324 -0.27085814 -0.18087439 -0.17345654 -0.45824348 -407.15324 0 1161100 -407.15324 -407.15324 -0.11531243 -0.095101682 -0.23895503 -0.01188056 -407.15324 0 1161200 -407.15324 -407.15324 -0.17009155 -0.19675354 -0.1858682 -0.1276529 -407.15324 0 1161300 -407.15324 -407.15324 0.00093868915 0.00016163498 -0.001102597 0.0037570295 -407.15324 0 1161400 -407.15324 -407.15324 3.0018936e-05 -2.3293882e-06 5.4040514e-05 3.8345681e-05 -407.15324 0 1161500 -407.15324 -407.15324 1.0303469e-07 2.2265272e-07 -8.4393691e-08 1.7084503e-07 -407.15324 0 1161600 -407.15324 -407.15324 -2.4353784e-08 -2.69157e-08 -4.7779575e-08 1.6339233e-09 -407.15324 0 1161619 -407.15324 -407.15324 3.2091308e-09 4.1494749e-09 -4.9928914e-11 5.5278464e-09 -407.15324 0 Loop time of 0.338638 on 1 procs for 798 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.152929456 -407.153240465 -407.153240465 Force two-norm initial, final = 0.492309 7.66302e-12 Force max component initial, final = 0.408673 4.73767e-12 Final line search alpha, max atom move = 1 4.73767e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27459 | 0.27459 | 0.27459 | 0.0 | 81.09 Neigh | 0.009752 | 0.009752 | 0.009752 | 0.0 | 2.88 Comm | 0.013498 | 0.013498 | 0.013498 | 0.0 | 3.99 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.16 Other | | 0.04015 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161619 -407.11348 -407.11348 -62.595264 -294.07985 -110.22407 216.51813 -407.11348 0 1161700 -407.1137 -407.1137 -7.756352 -8.7641057 -7.2649138 -7.2400366 -407.1137 0 1161800 -407.11371 -407.11371 0.63007188 0.087422127 0.2703367 1.5324568 -407.11371 0 1161900 -407.11371 -407.11371 -0.07473028 -0.059260913 -0.030990501 -0.13393943 -407.11371 0 1162000 -407.11371 -407.11371 -0.039490741 0.032009193 -0.018218159 -0.13226326 -407.11371 0 1162100 -407.11371 -407.11371 -0.019360102 -0.053750003 0.010769318 -0.015099619 -407.11371 0 1162118 -407.11371 -407.11371 -0.0038196285 -0.0016971155 -0.0049782623 -0.0047835076 -407.11371 0 Loop time of 0.211571 on 1 procs for 499 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.113476245 -407.113706758 -407.113706758 Force two-norm initial, final = 0.332158 8.23845e-06 Force max component initial, final = 0.252085 4.26734e-06 Final line search alpha, max atom move = 1 4.26734e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17087 | 0.17087 | 0.17087 | 0.0 | 80.76 Neigh | 0.0068815 | 0.0068815 | 0.0068815 | 0.0 | 3.25 Comm | 0.0084233 | 0.0084233 | 0.0084233 | 0.0 | 3.98 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.03 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.17 Other | | 0.02498 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162118 -407.09288 -407.09288 -18.482401 -137.72763 -51.171249 133.45168 -407.09288 0 1162200 -407.09298 -407.09298 -5.789907 -12.903804 -5.5916626 1.125745 -407.09298 0 1162300 -407.09299 -407.09299 0.78306433 1.4603018 0.25700734 0.63188387 -407.09299 0 1162400 -407.09299 -407.09299 0.22833368 0.13268067 -0.11229091 0.66461127 -407.09299 0 1162500 -407.09299 -407.09299 0.074731089 0.13119302 0.096217296 -0.0032170443 -407.09299 0 1162600 -407.09299 -407.09299 -0.29688067 -0.34995661 -0.31813512 -0.22255027 -407.09299 0 1162700 -407.09299 -407.09299 -0.0026462505 0.0077570192 -0.018656312 0.0029605416 -407.09299 0 1162800 -407.09299 -407.09299 0.00024683179 0.00015614586 -0.00018280785 0.00076715736 -407.09299 0 1162900 -407.09299 -407.09299 2.1954674e-06 -9.5978055e-06 1.3508131e-05 2.6760768e-06 -407.09299 0 1163000 -407.09299 -407.09299 2.1267232e-08 1.3999992e-09 2.5541138e-08 3.6860559e-08 -407.09299 0 1163100 -407.09299 -407.09299 1.0466333e-09 2.2204025e-09 -8.6751575e-10 1.787013e-09 -407.09299 0 1163101 -407.09299 -407.09299 -1.978287e-09 -2.2499328e-09 -3.1063423e-09 -5.7858601e-10 -407.09299 0 Loop time of 0.421853 on 1 procs for 983 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.092878847 -407.092985668 -407.092985668 Force two-norm initial, final = 0.174906 3.72377e-12 Force max component initial, final = 0.118058 2.66274e-12 Final line search alpha, max atom move = 1 2.66274e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3453 | 0.3453 | 0.3453 | 0.0 | 81.85 Neigh | 0.0068951 | 0.0068951 | 0.0068951 | 0.0 | 1.63 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 3.97 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.04 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.18 Other | | 0.05198 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9343 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9343 Ave neighs/atom = 80.5431 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163101 -407.09155 -407.09155 -1.4495569 -9.6154635 -4.0429291 9.309722 -407.09155 0 1163200 -407.09157 -407.09157 -0.45827369 0.021151092 -2.7716911 1.3757189 -407.09157 0 1163300 -407.09157 -407.09157 0.83284647 0.72313198 0.28782456 1.4875829 -407.09157 0 1163400 -407.09157 -407.09157 0.053046491 0.0054699209 0.090219622 0.06344993 -407.09157 0 1163500 -407.09157 -407.09157 0.00079794808 0.0017778605 0.0038784815 -0.0032624978 -407.09157 0 1163600 -407.09157 -407.09157 6.4858837e-06 7.6116386e-05 -1.1613782e-05 -4.5044953e-05 -407.09157 0 1163700 -407.09157 -407.09157 1.8813921e-06 3.5026846e-06 2.3334074e-06 -1.9191562e-07 -407.09157 0 1163800 -407.09157 -407.09157 9.5289931e-07 -3.2287197e-07 1.9986534e-06 1.1829165e-06 -407.09157 0 1163813 -407.09157 -407.09157 1.6085225e-06 1.5809694e-06 1.8555811e-06 1.3890171e-06 -407.09157 0 Loop time of 0.295225 on 1 procs for 712 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.091551199 -407.091571695 -407.091571695 Force two-norm initial, final = 0.0216498 2.41172e-09 Force max component initial, final = 0.0082423 1.59059e-09 Final line search alpha, max atom move = 1 1.59059e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24621 | 0.24621 | 0.24621 | 0.0 | 83.40 Neigh | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.50 Comm | 0.011264 | 0.011264 | 0.011264 | 0.0 | 3.82 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.17 Other | | 0.03569 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 1163813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163813 -407.10935 -407.10935 18.111272 116.9585 45.737625 -108.36231 -407.10935 0 1163900 -407.10943 -407.10943 2.3689532 0.221276 1.7075616 5.1780219 -407.10943 0 1164000 -407.10943 -407.10943 0.35449326 0.66693824 0.59066918 -0.19412763 -407.10943 0 1164100 -407.10943 -407.10943 -0.18938443 0.086138896 -0.96691855 0.31262638 -407.10943 0 1164200 -407.10943 -407.10943 -0.015749888 -0.072166403 0.13304714 -0.1081304 -407.10943 0 1164257 -407.10943 -407.10943 0.0040661421 0.0040657016 0.0040978607 0.0040348641 -407.10943 0 Loop time of 0.193063 on 1 procs for 444 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 = -407.109350608 -407.109430029 -407.109430029 Force two-norm initial, final = 0.146548 7.59886e-06 Force max component initial, final = 0.100256 3.51263e-06 Final line search alpha, max atom move = 1 3.51263e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15643 | 0.15643 | 0.15643 | 0.0 | 81.02 Neigh | 0.0057948 | 0.0057948 | 0.0057948 | 0.0 | 3.00 Comm | 0.007648 | 0.007648 | 0.007648 | 0.0 | 3.96 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.18 Other | | 0.02279 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1164257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164257 -407.14603 -407.14603 59.651994 266.61145 101.32523 -188.9807 -407.14603 0 1164300 -407.14621 -407.14621 -4.6412678 -6.8203445 -1.561196 -5.5422631 -407.14621 0 1164400 -407.14622 -407.14622 0.86056406 1.6574102 0.51500777 0.40927415 -407.14622 0 1164500 -407.14622 -407.14622 -0.16884949 -0.014703432 -0.46724123 -0.024603818 -407.14622 0 1164600 -407.14622 -407.14622 -0.077091698 -0.14383479 -0.16465714 0.077216834 -407.14622 0 1164700 -407.14622 -407.14622 -0.000436631 -0.00053974533 0.0060168929 -0.0067870405 -407.14622 0 1164800 -407.14622 -407.14622 -0.00044932889 -0.0004834259 -0.00029936245 -0.00056519834 -407.14622 0 1164847 -407.14622 -407.14622 5.0927418e-05 3.7672036e-05 7.5161435e-05 3.9948783e-05 -407.14622 0 Loop time of 0.252422 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.146031364 -407.146220734 -407.146220734 Force two-norm initial, final = 0.298207 8.1754e-08 Force max component initial, final = 0.228537 6.44285e-08 Final line search alpha, max atom move = 1 6.44285e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20456 | 0.20456 | 0.20456 | 0.0 | 81.04 Neigh | 0.0078199 | 0.0078199 | 0.0078199 | 0.0 | 3.10 Comm | 0.010059 | 0.010059 | 0.010059 | 0.0 | 3.98 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.17 Other | | 0.02947 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164847 -407.19982 -407.19982 137.62907 443.45027 179.83047 -210.39354 -407.19982 0 1164900 -407.20008 -407.20008 -6.0775508 -4.7546851 -24.897147 11.419179 -407.20008 0 1165000 -407.20008 -407.20008 -0.67325985 -0.26426974 -1.1357333 -0.61977652 -407.20008 0 1165100 -407.20008 -407.20008 -0.37100386 0.044159872 -0.51639834 -0.64077312 -407.20008 0 1165200 -407.20008 -407.20008 0.32304733 0.68413724 1.0838207 -0.79881597 -407.20008 0 1165300 -407.20008 -407.20008 -0.15848736 -0.29109316 -0.28253423 0.098165303 -407.20008 0 1165400 -407.20008 -407.20008 -0.021057734 -0.014692919 -0.030518169 -0.017962113 -407.20008 0 1165425 -407.20008 -407.20008 -0.034027378 -0.066894114 -0.035508608 0.00032058705 -407.20008 0 Loop time of 0.246624 on 1 procs for 578 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.19982236 -407.20008323 -407.20008323 Force two-norm initial, final = 0.452293 6.68961e-05 Force max component initial, final = 0.380128 5.73343e-05 Final line search alpha, max atom move = 1 5.73343e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20282 | 0.20282 | 0.20282 | 0.0 | 82.24 Neigh | 0.0049796 | 0.0049796 | 0.0049796 | 0.0 | 2.02 Comm | 0.0095417 | 0.0095417 | 0.0095417 | 0.0 | 3.87 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.17 Other | | 0.02881 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165425 -407.26749 -407.26749 231.94453 616.35801 278.48229 -199.0067 -407.26749 0 1165500 -407.26777 -407.26777 0.18752658 0.87565539 0.068165613 -0.38124127 -407.26777 0 1165600 -407.26777 -407.26777 0.060657392 0.026606392 0.22989904 -0.074533251 -407.26777 0 1165700 -407.26777 -407.26777 -0.02774366 -0.033363079 -0.020740059 -0.029127843 -407.26777 0 1165800 -407.26777 -407.26777 -0.0015199668 -0.001926929 -0.0013282471 -0.0013047243 -407.26777 0 1165900 -407.26777 -407.26777 3.7027267e-07 -2.5676279e-07 9.6223402e-07 4.0534678e-07 -407.26777 0 1165980 -407.26777 -407.26777 -7.5642529e-09 -1.2344687e-08 -9.2331039e-09 -1.1149675e-09 -407.26777 0 Loop time of 0.239203 on 1 procs for 555 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.267486967 -407.267773076 -407.267773076 Force two-norm initial, final = 0.607394 1.34698e-11 Force max component initial, final = 0.528383 1.05812e-11 Final line search alpha, max atom move = 1 1.05812e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19301 | 0.19301 | 0.19301 | 0.0 | 80.69 Neigh | 0.0084355 | 0.0084355 | 0.0084355 | 0.0 | 3.53 Comm | 0.0094938 | 0.0094938 | 0.0094938 | 0.0 | 3.97 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.17 Other | | 0.0278 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 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 : 1165980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165980 -407.34576 -407.34576 321.35384 766.01874 375.86795 -177.82517 -407.34576 0 1166000 -407.34604 -407.34604 -38.349671 -6.7926164 -61.806674 -46.449723 -407.34604 0 1166100 -407.34605 -407.34605 -1.4402845 -2.5701001 -0.77081662 -0.9799368 -407.34605 0 1166200 -407.34605 -407.34605 0.30272828 0.15909513 0.48428107 0.26480864 -407.34605 0 1166300 -407.34605 -407.34605 -0.068143167 0.019135141 -0.19261852 -0.030946127 -407.34605 0 1166400 -407.34605 -407.34605 -0.00080097284 0.01752904 -0.068240287 0.048308328 -407.34605 0 1166500 -407.34605 -407.34605 -4.2811666e-05 -0.0001260483 -0.00041992931 0.00041754261 -407.34605 0 1166600 -407.34605 -407.34605 -4.3826912e-07 -7.8580723e-07 1.2487752e-07 -6.5387764e-07 -407.34605 0 1166647 -407.34605 -407.34605 -6.883486e-07 -7.1837082e-07 -5.7830198e-07 -7.6837299e-07 -407.34605 0 Loop time of 0.292052 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.34575706 -407.34605382 -407.34605382 Force two-norm initial, final = 0.749313 1.08196e-09 Force max component initial, final = 0.656774 6.59058e-10 Final line search alpha, max atom move = 1 6.59058e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23814 | 0.23814 | 0.23814 | 0.0 | 81.54 Neigh | 0.0073783 | 0.0073783 | 0.0073783 | 0.0 | 2.53 Comm | 0.011467 | 0.011467 | 0.011467 | 0.0 | 3.93 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.04 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.18 Other | | 0.03445 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 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 : 1166647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166647 -407.43181 -407.43181 399.70838 885.63211 459.19216 -145.69914 -407.43181 0 1166700 -407.4321 -407.4321 -1.0637348 -1.4789791 4.5906416 -6.3028669 -407.4321 0 1166800 -407.4321 -407.4321 0.43622466 0.43887826 0.55459258 0.31520315 -407.4321 0 1166900 -407.4321 -407.4321 -0.014836738 0.077328802 0.07756022 -0.19939924 -407.4321 0 1166935 -407.4321 -407.4321 -0.025151368 -0.017281923 0.062099432 -0.12027161 -407.4321 0 Loop time of 0.122765 on 1 procs for 288 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 = -407.43181302 -407.432102715 -407.432102715 Force two-norm initial, final = 0.865763 0.000155198 Force max component initial, final = 0.759486 0.00010319 Final line search alpha, max atom move = 1 0.00010319 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09975 | 0.09975 | 0.09975 | 0.0 | 81.25 Neigh | 0.0034976 | 0.0034976 | 0.0034976 | 0.0 | 2.85 Comm | 0.0048397 | 0.0048397 | 0.0048397 | 0.0 | 3.94 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.03 Modify | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.17 Other | | 0.01444 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1166935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166935 -407.52055 -407.52055 366.92419 843.53749 441.15118 -183.91608 -407.52055 0 1167000 -407.52089 -407.52089 -2.0999274 -1.4041946 -0.97497177 -3.9206159 -407.52089 0 1167100 -407.5209 -407.5209 0.32124074 0.065744132 0.42060216 0.47737594 -407.5209 0 1167200 -407.5209 -407.5209 0.45439834 1.0697394 -0.048492827 0.34194846 -407.5209 0 1167300 -407.5209 -407.5209 0.35759349 0.3741429 0.33723628 0.36140128 -407.5209 0 1167400 -407.5209 -407.5209 -0.0012047571 -0.013101653 -0.00068262598 0.010170007 -407.5209 0 1167429 -407.5209 -407.5209 0.00041567857 0.0044775486 0.00052792895 -0.0037584418 -407.5209 0 Loop time of 0.202379 on 1 procs for 494 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.520546002 -407.520896248 -407.520896248 Force two-norm initial, final = 0.83348 6.38673e-06 Force max component initial, final = 0.723581 3.84024e-06 Final line search alpha, max atom move = 1 3.84024e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1647 | 0.1647 | 0.1647 | 0.0 | 81.38 Neigh | 0.004457 | 0.004457 | 0.004457 | 0.0 | 2.20 Comm | 0.0081127 | 0.0081127 | 0.0081127 | 0.0 | 4.01 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.17 Other | | 0.0247 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 1167429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167429 -407.59963 -407.59963 238.67053 670.82492 316.16736 -270.98069 -407.59963 0 1167500 -407.60009 -407.60009 -0.80579944 0.27554769 -1.2802894 -1.4126566 -407.60009 0 1167600 -407.60009 -407.60009 -0.64133166 -1.1859312 0.28034381 -1.0184076 -407.60009 0 1167700 -407.60009 -407.60009 -0.055102695 -0.17005131 0.026214924 -0.021471702 -407.60009 0 1167800 -407.60009 -407.60009 -0.0043919863 -0.0040436562 -0.0054526758 -0.0036796269 -407.60009 0 1167900 -407.60009 -407.60009 -0.00020582024 -0.00024828995 -0.00014625069 -0.00022292008 -407.60009 0 1168000 -407.60009 -407.60009 -8.959024e-10 1.3993234e-09 7.6638131e-09 -1.1750844e-08 -407.60009 0 1168044 -407.60009 -407.60009 -5.8881682e-08 -5.5728512e-08 -4.9331447e-08 -7.1585086e-08 -407.60009 0 Loop time of 0.277052 on 1 procs for 615 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.599628946 -407.600090034 -407.600090034 Force two-norm initial, final = 0.681477 9.56792e-11 Force max component initial, final = 0.575575 6.14447e-11 Final line search alpha, max atom move = 1 6.14447e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21927 | 0.21927 | 0.21927 | 0.0 | 79.14 Neigh | 0.012045 | 0.012045 | 0.012045 | 0.0 | 4.35 Comm | 0.011438 | 0.011438 | 0.011438 | 0.0 | 4.13 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.17 Other | | 0.03373 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168044 -407.65398 -407.65398 227.35325 713.63068 189.84519 -221.41613 -407.65398 0 1168100 -407.65435 -407.65435 -28.21482 -52.495638 -9.9192902 -22.229533 -407.65435 0 1168200 -407.65436 -407.65436 0.36390946 0.49031996 0.13991538 0.46149302 -407.65436 0 1168300 -407.65436 -407.65436 0.21569063 -0.078375247 0.34377547 0.38167167 -407.65436 0 1168400 -407.65436 -407.65436 0.051011609 -0.60950729 0.41971 0.34283211 -407.65436 0 1168439 -407.65436 -407.65436 0.0068287225 0.0362263 0.025137233 -0.040877365 -407.65436 0 Loop time of 0.1781 on 1 procs for 395 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 = -407.653979583 -407.6543587 -407.6543587 Force two-norm initial, final = 0.664484 6.23281e-05 Force max component initial, final = 0.612406 3.50915e-05 Final line search alpha, max atom move = 1 3.50915e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1409 | 0.1409 | 0.1409 | 0.0 | 79.12 Neigh | 0.0084352 | 0.0084352 | 0.0084352 | 0.0 | 4.74 Comm | 0.0072699 | 0.0072699 | 0.0072699 | 0.0 | 4.08 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.18 Other | | 0.02111 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1168439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168439 -407.67678 -407.67678 330.10841 915.5726 115.97288 -41.220232 -407.67678 0 1168500 -407.67706 -407.67706 -14.009365 1.1317586 -23.688425 -19.471429 -407.67706 0 1168600 -407.67706 -407.67706 0.49416554 0.59642036 0.35935973 0.52671652 -407.67706 0 1168700 -407.67706 -407.67706 0.22665496 0.26756341 0.011705536 0.40069592 -407.67706 0 1168800 -407.67706 -407.67706 -0.15339997 -0.50943546 -0.16009135 0.20932691 -407.67706 0 1168900 -407.67706 -407.67706 0.0075430425 -0.030832165 -0.001112655 0.054573948 -407.67706 0 1169000 -407.67706 -407.67706 0.00013822757 7.4792672e-05 0.00015324559 0.00018664446 -407.67706 0 1169100 -407.67706 -407.67706 4.598615e-05 9.9963258e-05 4.3226697e-06 3.3672523e-05 -407.67706 0 1169200 -407.67706 -407.67706 1.2605592e-07 1.6669283e-07 -3.5620787e-07 5.676828e-07 -407.67706 0 1169259 -407.67706 -407.67706 -7.0865573e-08 -9.3740502e-08 -4.963563e-08 -6.9220586e-08 -407.67706 0 Loop time of 0.352042 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.676775085 -407.677062976 -407.677062976 Force two-norm initial, final = 0.793687 1.08788e-10 Force max component initial, final = 0.785826 8.04338e-11 Final line search alpha, max atom move = 1 8.04338e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28779 | 0.28779 | 0.28779 | 0.0 | 81.75 Neigh | 0.0066907 | 0.0066907 | 0.0066907 | 0.0 | 1.90 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 3.94 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.19 Other | | 0.04288 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 1169259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169259 -407.67806 -407.67806 291.78644 744.20525 95.464792 35.689271 -407.67806 0 1169300 -407.67822 -407.67822 0.17348943 -1.1094991 5.6228725 -3.9929051 -407.67822 0 1169400 -407.67822 -407.67822 0.39891858 0.00054098663 0.0024093271 1.1938054 -407.67822 0 1169500 -407.67822 -407.67822 0.0031037329 -0.035323502 -0.012658599 0.0572933 -407.67822 0 1169600 -407.67822 -407.67822 -0.035860211 -0.048602464 -0.015038356 -0.043939814 -407.67822 0 1169700 -407.67822 -407.67822 -1.3284926e-05 9.5405993e-05 0.00015585897 -0.00029111974 -407.67822 0 1169800 -407.67822 -407.67822 8.9442338e-09 1.7287243e-07 -7.8732689e-08 -6.7307043e-08 -407.67822 0 1169900 -407.67822 -407.67822 7.0730455e-10 1.9129121e-09 3.2493324e-09 -3.0403308e-09 -407.67822 0 1169936 -407.67822 -407.67822 3.1205463e-10 2.6635636e-09 -2.344885e-09 6.1748527e-10 -407.67822 0 Loop time of 0.27831 on 1 procs for 677 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.678056164 -407.678224234 -407.678224234 Force two-norm initial, final = 0.64531 3.873e-12 Force max component initial, final = 0.638892 2.2862e-12 Final line search alpha, max atom move = 1 2.2862e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22903 | 0.22903 | 0.22903 | 0.0 | 82.29 Neigh | 0.0040419 | 0.0040419 | 0.0040419 | 0.0 | 1.45 Comm | 0.011118 | 0.011118 | 0.011118 | 0.0 | 3.99 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.17 Other | | 0.03355 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 1169936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169936 -407.68033 -407.68033 45.181341 116.81891 94.591595 -75.866483 -407.68033 0 1170000 -407.68042 -407.68042 9.9902557 1.3800091 9.1303224 19.460436 -407.68042 0 1170100 -407.68043 -407.68043 2.414589 -0.14541876 3.2308556 4.1583301 -407.68043 0 1170200 -407.68043 -407.68043 0.51220166 0.39801627 0.43746815 0.70112055 -407.68043 0 1170300 -407.68043 -407.68043 -0.14615572 -0.086842611 -0.19920586 -0.1524187 -407.68043 0 1170400 -407.68043 -407.68043 -0.0014537909 -0.0018197389 -0.0012905222 -0.0012511116 -407.68043 0 1170500 -407.68043 -407.68043 0.00027460823 0.00020101182 0.00030125067 0.00032156218 -407.68043 0 1170577 -407.68043 -407.68043 3.2267737e-06 1.0238696e-05 8.2563798e-06 -8.8147541e-06 -407.68043 0 Loop time of 0.271779 on 1 procs for 641 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.68032841 -407.680432599 -407.680432599 Force two-norm initial, final = 0.147111 1.36491e-08 Force max component initial, final = 0.10031 8.79134e-09 Final line search alpha, max atom move = 1 8.79134e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21747 | 0.21747 | 0.21747 | 0.0 | 80.02 Neigh | 0.010425 | 0.010425 | 0.010425 | 0.0 | 3.84 Comm | 0.010992 | 0.010992 | 0.010992 | 0.0 | 4.04 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.16 Other | | 0.03237 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170577 -407.69281 -407.69281 -217.81556 -561.98288 116.06356 -207.52736 -407.69281 0 1170600 -407.69308 -407.69308 -11.526324 -3.9713062 -11.459844 -19.147822 -407.69308 0 1170700 -407.69311 -407.69311 -0.21977877 -0.36890584 2.3787567 -2.6691872 -407.69311 0 1170800 -407.69311 -407.69311 0.69700653 -0.35795317 1.1904321 1.2585407 -407.69311 0 1170900 -407.69311 -407.69311 -0.43322009 -0.86883726 -0.32019196 -0.11063104 -407.69311 0 1171000 -407.69311 -407.69311 0.0035796588 0.00085081961 0.0060153087 0.003872848 -407.69311 0 1171025 -407.69311 -407.69311 -0.00011964319 -0.0015023486 -0.0003109751 0.0014543942 -407.69311 0 Loop time of 0.196317 on 1 procs for 448 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.692808998 -407.693109905 -407.693109905 Force two-norm initial, final = 0.525937 3.44176e-06 Force max component initial, final = 0.48257 1.29022e-06 Final line search alpha, max atom move = 1 1.29022e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15757 | 0.15757 | 0.15757 | 0.0 | 80.26 Neigh | 0.0069194 | 0.0069194 | 0.0069194 | 0.0 | 3.52 Comm | 0.0079184 | 0.0079184 | 0.0079184 | 0.0 | 4.03 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.18 Other | | 0.02349 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171025 -407.69956 -407.69956 -323.27629 -943.12903 156.17889 -182.87872 -407.69956 0 1171100 -407.69996 -407.69996 0.40036782 -0.028456662 -0.43372344 1.6632835 -407.69996 0 1171200 -407.69996 -407.69996 1.2049201 1.5218114 -3.0500341 5.142983 -407.69996 0 1171300 -407.69996 -407.69996 0.24169624 -0.27710372 0.72566659 0.27652585 -407.69996 0 1171400 -407.69996 -407.69996 -0.031578809 -0.13065737 0.94442936 -0.90850841 -407.69996 0 1171500 -407.69996 -407.69996 -0.0032521883 -0.0048968234 -0.0026292004 -0.0022305411 -407.69996 0 1171513 -407.69996 -407.69996 0.00089545905 0.0019135089 0.0016625364 -0.00088966812 -407.69996 0 Loop time of 0.215374 on 1 procs for 488 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.699560879 -407.699963515 -407.699963515 Force two-norm initial, final = 0.836651 4.61823e-06 Force max component initial, final = 0.809704 1.64332e-06 Final line search alpha, max atom move = 1 1.64332e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16794 | 0.16794 | 0.16794 | 0.0 | 77.98 Neigh | 0.010399 | 0.010399 | 0.010399 | 0.0 | 4.83 Comm | 0.0092752 | 0.0092752 | 0.0092752 | 0.0 | 4.31 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.19 Other | | 0.02728 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 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 : 1171513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171513 -407.68241 -407.68241 -205.1842 -838.61943 179.24426 43.822564 -407.68241 0 1171600 -407.68287 -407.68287 -1.044943 -3.9014162 2.4080061 -1.641419 -407.68287 0 1171700 -407.68287 -407.68287 -0.18748643 0.027079403 -0.025804133 -0.56373457 -407.68287 0 1171798 -407.68287 -407.68287 -0.0015641693 0.016999159 0.017344315 -0.039035981 -407.68287 0 Loop time of 0.117982 on 1 procs for 285 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.682414318 -407.682873551 -407.682873551 Force two-norm initial, final = 0.739535 4.75682e-05 Force max component initial, final = 0.719814 3.34983e-05 Final line search alpha, max atom move = 1 3.34983e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091544 | 0.091544 | 0.091544 | 0.0 | 77.59 Neigh | 0.0064142 | 0.0064142 | 0.0064142 | 0.0 | 5.44 Comm | 0.0050948 | 0.0050948 | 0.0050948 | 0.0 | 4.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.17 Other | | 0.01471 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 1171798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171798 -407.6366 -407.6366 -29.225913 -499.60619 104.96118 306.96727 -407.6366 0 1171800 -407.63672 -407.63672 -109.69822 -120.40438 -100.35641 -108.33387 -407.63672 0 1171900 -407.63732 -407.63732 -1.138603 -0.82749188 -0.71096382 -1.8773533 -407.63732 0 1172000 -407.63733 -407.63733 1.0579907 0.82051105 1.3573579 0.99610327 -407.63733 0 1172100 -407.63733 -407.63733 0.58097756 0.30654483 0.48238946 0.95399838 -407.63733 0 1172142 -407.63733 -407.63733 0.023510062 0.051530532 0.027555557 -0.0085559037 -407.63733 0 Loop time of 0.144492 on 1 procs for 344 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.636595338 -407.637325727 -407.637325727 Force two-norm initial, final = 0.521009 5.97865e-05 Force max component initial, final = 0.428776 4.42414e-05 Final line search alpha, max atom move = 1 4.42414e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11207 | 0.11207 | 0.11207 | 0.0 | 77.56 Neigh | 0.0077167 | 0.0077167 | 0.0077167 | 0.0 | 5.34 Comm | 0.0063081 | 0.0063081 | 0.0063081 | 0.0 | 4.37 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.04 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.18 Other | | 0.01808 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 1172142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172142 -407.56843 -407.56843 -88.91711 -459.04324 -145.52671 337.81862 -407.56843 0 1172200 -407.56911 -407.56911 41.878317 72.580038 -8.9803982 62.035313 -407.56911 0 1172300 -407.56913 -407.56913 -0.69720474 -0.99022636 -0.25471923 -0.84666864 -407.56913 0 1172400 -407.56913 -407.56913 0.10802073 0.1391087 0.045619618 0.13933386 -407.56913 0 1172493 -407.56913 -407.56913 -0.0025531916 -0.002258346 -0.0018794011 -0.0035218276 -407.56913 0 Loop time of 0.144209 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.568431218 -407.569132935 -407.569132935 Force two-norm initial, final = 0.514868 4.80008e-06 Force max component initial, final = 0.393967 3.02177e-06 Final line search alpha, max atom move = 1 3.02177e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1107 | 0.1107 | 0.1107 | 0.0 | 76.76 Neigh | 0.0092442 | 0.0092442 | 0.0092442 | 0.0 | 6.41 Comm | 0.0063434 | 0.0063434 | 0.0063434 | 0.0 | 4.40 Output | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.03 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.18 Other | | 0.01762 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9393 Ave neighs/atom = 80.9741 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172493 -407.48962 -407.48962 -319.05951 -713.99514 -424.69082 181.50742 -407.48962 0 1172500 -407.4899 -407.4899 83.604125 171.60531 46.010007 33.19706 -407.4899 0 1172600 -407.48997 -407.48997 -0.50015749 -0.57306603 0.15254856 -1.079955 -407.48997 0 1172700 -407.48997 -407.48997 -5.5226988 -7.5620959 -5.0173827 -3.9886178 -407.48997 0 1172800 -407.48997 -407.48997 -0.011870667 -0.0028979234 -0.0061902225 -0.026523856 -407.48997 0 1172900 -407.48997 -407.48997 0.0022997214 0.0021332363 0.0023533944 0.0024125337 -407.48997 0 1173000 -407.48997 -407.48997 2.0303584e-08 3.5963542e-08 1.4910704e-09 2.3456141e-08 -407.48997 0 1173092 -407.48997 -407.48997 -2.6654601e-10 -2.228842e-09 1.5860455e-10 1.2705994e-09 -407.48997 0 Loop time of 0.254917 on 1 procs for 599 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.489619256 -407.489972081 -407.489972081 Force two-norm initial, final = 0.732159 2.53545e-12 Force max component initial, final = 0.61275 1.91301e-12 Final line search alpha, max atom move = 1 1.91301e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20555 | 0.20555 | 0.20555 | 0.0 | 80.64 Neigh | 0.0085933 | 0.0085933 | 0.0085933 | 0.0 | 3.37 Comm | 0.010175 | 0.010175 | 0.010175 | 0.0 | 3.99 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.17 Other | | 0.03008 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 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 : 1173092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173092 -407.41117 -407.41117 -431.68435 -870.78146 -509.05735 84.785764 -407.41117 0 1173100 -407.41136 -407.41136 -13.991617 74.142123 -7.9311259 -108.18585 -407.41136 0 1173200 -407.41137 -407.41137 0.64597104 0.23501922 1.1888975 0.51399636 -407.41137 0 1173300 -407.41137 -407.41137 0.2582859 0.024114143 0.73299866 0.017744894 -407.41137 0 1173400 -407.41137 -407.41137 0.075071439 0.017710269 -0.049057944 0.25656199 -407.41137 0 1173500 -407.41137 -407.41137 -0.16253503 -0.14315087 -0.17676941 -0.16768481 -407.41137 0 1173600 -407.41137 -407.41137 0.0046835839 0.0053327797 0.0038380995 0.0048798724 -407.41137 0 1173700 -407.41137 -407.41137 2.3495573e-05 -2.5491559e-06 -0.00010187524 0.00017491112 -407.41137 0 1173738 -407.41137 -407.41137 5.295091e-07 1.5010922e-05 -6.5246999e-06 -6.8976945e-06 -407.41137 0 Loop time of 0.277925 on 1 procs for 646 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.411166565 -407.411371712 -407.411371712 Force two-norm initial, final = 0.868789 2.64702e-08 Force max component initial, final = 0.747146 1.28808e-08 Final line search alpha, max atom move = 1 1.28808e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22817 | 0.22817 | 0.22817 | 0.0 | 82.10 Neigh | 0.003469 | 0.003469 | 0.003469 | 0.0 | 1.25 Comm | 0.010973 | 0.010973 | 0.010973 | 0.0 | 3.95 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.05 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.17 Other | | 0.03469 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 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 : 1173738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173738 -407.33964 -407.33964 -384.65831 -801.29947 -444.53393 91.858461 -407.33964 0 1173800 -407.33982 -407.33982 -2.1010536 -3.3264739 0.59795209 -3.5746391 -407.33982 0 1173900 -407.33982 -407.33982 0.18203409 0.47087643 -0.32902382 0.40424965 -407.33982 0 1174000 -407.33982 -407.33982 -0.0010234364 -0.0025686892 0.017308844 -0.017810464 -407.33982 0 1174099 -407.33982 -407.33982 -1.6654447e-06 5.0310163e-05 2.8837914e-05 -8.4144411e-05 -407.33982 0 Loop time of 0.158782 on 1 procs for 361 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.339641389 -407.339821848 -407.339821848 Force two-norm initial, final = 0.790337 1.6739e-07 Force max component initial, final = 0.687327 7.2144e-08 Final line search alpha, max atom move = 1 7.2144e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12808 | 0.12808 | 0.12808 | 0.0 | 80.67 Neigh | 0.005074 | 0.005074 | 0.005074 | 0.0 | 3.20 Comm | 0.0063069 | 0.0063069 | 0.0063069 | 0.0 | 3.97 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.17 Other | | 0.01901 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 1174099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174099 -407.27824 -407.27824 -297.11279 -652.72313 -350.70024 112.08499 -407.27824 0 1174100 -407.27832 -407.27832 83.128464 -105.95466 61.815723 293.52433 -407.27832 0 1174200 -407.27839 -407.27839 -0.093734816 -1.6044684 1.6667829 -0.34351895 -407.27839 0 1174300 -407.27839 -407.27839 0.10976616 -0.36456846 0.52522681 0.16864012 -407.27839 0 1174400 -407.27839 -407.27839 0.3242201 0.36334549 0.1423605 0.46695431 -407.27839 0 1174496 -407.27839 -407.27839 -0.0085917632 -0.011239711 -0.0064324389 -0.0081031393 -407.27839 0 Loop time of 0.171534 on 1 procs for 397 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.278237 -407.278385742 -407.278385742 Force two-norm initial, final = 0.643338 1.84993e-05 Force max component initial, final = 0.559739 9.63946e-06 Final line search alpha, max atom move = 1 9.63946e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13744 | 0.13744 | 0.13744 | 0.0 | 80.12 Neigh | 0.0069933 | 0.0069933 | 0.0069933 | 0.0 | 4.08 Comm | 0.0068686 | 0.0068686 | 0.0068686 | 0.0 | 4.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.18 Other | | 0.01989 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 1174496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174496 -407.23004 -407.23004 -207.79863 -480.61555 -256.17962 113.39929 -407.23004 0 1174500 -407.2301 -407.2301 20.112327 19.125139 21.8077 19.404141 -407.2301 0 1174600 -407.23014 -407.23014 0.53426196 -0.6400233 1.0769574 1.1658518 -407.23014 0 1174700 -407.23014 -407.23014 0.37893701 0.56600468 -0.017559614 0.58836597 -407.23014 0 1174800 -407.23014 -407.23014 0.22686556 0.35364925 -0.16590963 0.49285706 -407.23014 0 1174900 -407.23014 -407.23014 -0.0020073555 0.048944447 -0.087571656 0.032605143 -407.23014 0 1175000 -407.23014 -407.23014 -0.00042835519 -0.0016088533 -0.00044895688 0.00077274464 -407.23014 0 1175093 -407.23014 -407.23014 -9.7267313e-08 -3.8445714e-07 -7.0140054e-07 7.9405574e-07 -407.23014 0 Loop time of 0.249346 on 1 procs for 597 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.230036432 -407.230143962 -407.230143962 Force two-norm initial, final = 0.477929 3.0207e-09 Force max component initial, final = 0.41207 6.8063e-10 Final line search alpha, max atom move = 1 6.8063e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2048 | 0.2048 | 0.2048 | 0.0 | 82.13 Neigh | 0.0045035 | 0.0045035 | 0.0045035 | 0.0 | 1.81 Comm | 0.0097444 | 0.0097444 | 0.0097444 | 0.0 | 3.91 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.03 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.16 Other | | 0.02983 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1175093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175093 -407.19844 -407.19844 -107.69714 -280.36676 -150.64843 107.92377 -407.19844 0 1175100 -407.19849 -407.19849 75.088805 72.930054 29.758942 122.57742 -407.19849 0 1175200 -407.19851 -407.19851 1.2109224 2.7647635 0.2175417 0.65046194 -407.19851 0 1175300 -407.19851 -407.19851 0.0511011 0.064867496 0.073039059 0.015396744 -407.19851 0 1175400 -407.19851 -407.19851 -0.023029419 -0.038855476 -0.032712011 0.0024792313 -407.19851 0 1175500 -407.19851 -407.19851 -0.0001677038 0.00033135185 0.0020999111 -0.0029343743 -407.19851 0 1175600 -407.19851 -407.19851 -2.5406497e-06 2.7460026e-05 -3.8665026e-05 3.5830505e-06 -407.19851 0 1175700 -407.19851 -407.19851 -1.6218683e-08 -1.9341544e-08 -6.4137626e-09 -2.2900742e-08 -407.19851 0 1175783 -407.19851 -407.19851 6.5491345e-09 4.82451e-09 4.5242078e-09 1.0298686e-08 -407.19851 0 Loop time of 0.288491 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.198439357 -407.198508307 -407.198508307 Force two-norm initial, final = 0.289517 1.37741e-11 Force max component initial, final = 0.24035 8.82741e-12 Final line search alpha, max atom move = 1 8.82741e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23797 | 0.23797 | 0.23797 | 0.0 | 82.49 Neigh | 0.0039611 | 0.0039611 | 0.0039611 | 0.0 | 1.37 Comm | 0.011275 | 0.011275 | 0.011275 | 0.0 | 3.91 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.19 Other | | 0.03464 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1175783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175783 -407.18641 -407.18641 -26.363385 -93.219309 -51.261059 65.390214 -407.18641 0 1175800 -407.18643 -407.18643 2.774029 4.1625996 2.3768092 1.7826781 -407.18643 0 1175900 -407.18644 -407.18644 -1.7887024 -1.0380795 -1.1874448 -3.1405829 -407.18644 0 1176000 -407.18644 -407.18644 -0.01528031 0.02901897 -0.087635472 0.012775574 -407.18644 0 1176100 -407.18644 -407.18644 -0.048477978 -0.020349829 -0.065767089 -0.059317017 -407.18644 0 1176200 -407.18644 -407.18644 2.3786453e-05 -2.9020482e-05 -1.965361e-05 0.00012003345 -407.18644 0 1176300 -407.18644 -407.18644 5.6713477e-07 6.4346986e-07 5.4334867e-07 5.1458578e-07 -407.18644 0 1176400 -407.18644 -407.18644 -1.6983276e-09 -5.4048824e-09 -4.471606e-09 4.7815055e-09 -407.18644 0 1176409 -407.18644 -407.18644 -5.1237351e-10 -1.7537523e-09 -3.9754948e-10 6.1418125e-10 -407.18644 0 Loop time of 0.255875 on 1 procs for 626 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.186407397 -407.186435237 -407.186435237 Force two-norm initial, final = 0.108873 2.9239e-12 Force max component initial, final = 0.0799092 1.50339e-12 Final line search alpha, max atom move = 1 1.50339e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2111 | 0.2111 | 0.2111 | 0.0 | 82.50 Neigh | 0.0029354 | 0.0029354 | 0.0029354 | 0.0 | 1.15 Comm | 0.010085 | 0.010085 | 0.010085 | 0.0 | 3.94 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.19 Other | | 0.03118 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 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 : 1176409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176409 -407.19524 -407.19524 27.800383 66.372413 37.053511 -20.024775 -407.19524 0 1176500 -407.19526 -407.19526 0.23112504 0.55749134 1.3588942 -1.2230104 -407.19526 0 1176600 -407.19526 -407.19526 0.11396116 0.18953119 -0.070514569 0.22286687 -407.19526 0 1176700 -407.19526 -407.19526 0.057210949 0.056606436 0.092639544 0.022386867 -407.19526 0 1176800 -407.19526 -407.19526 0.0045415413 -0.030123295 0.096905133 -0.053157213 -407.19526 0 1176900 -407.19526 -407.19526 0.0010505428 0.0012044175 0.00083627346 0.0011109375 -407.19526 0 1176938 -407.19526 -407.19526 -6.2828033e-05 5.9468872e-05 -7.2204768e-05 -0.0001757482 -407.19526 0 Loop time of 0.22961 on 1 procs for 529 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.195240122 -407.195255755 -407.195255755 Force two-norm initial, final = 0.0695169 1.86633e-07 Force max component initial, final = 0.056895 1.50658e-07 Final line search alpha, max atom move = 1 1.50658e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1888 | 0.1888 | 0.1888 | 0.0 | 82.23 Neigh | 0.0034308 | 0.0034308 | 0.0034308 | 0.0 | 1.49 Comm | 0.0089834 | 0.0089834 | 0.0089834 | 0.0 | 3.91 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.17 Other | | 0.02791 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 1176938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176938 -407.22387 -407.22387 105.9681 248.28917 134.05327 -64.438133 -407.22387 0 1177000 -407.22391 -407.22391 -5.6040442 0.57254103 -3.1901324 -14.194541 -407.22391 0 1177100 -407.22391 -407.22391 0.071485962 0.33497346 -0.088701975 -0.031813604 -407.22391 0 1177200 -407.22391 -407.22391 -0.00023670746 0.0098081882 -0.0050411621 -0.0054771484 -407.22391 0 1177300 -407.22391 -407.22391 -0.0011138123 -0.001560539 -0.0014074387 -0.00037345925 -407.22391 0 1177367 -407.22391 -407.22391 -2.8327754e-06 -3.7958207e-07 1.5228404e-06 -9.6415844e-06 -407.22391 0 Loop time of 0.179831 on 1 procs for 429 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.223866912 -407.223910638 -407.223910638 Force two-norm initial, final = 0.249319 8.39192e-09 Force max component initial, final = 0.212839 8.26605e-09 Final line search alpha, max atom move = 1 8.26605e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14754 | 0.14754 | 0.14754 | 0.0 | 82.04 Neigh | 0.0034161 | 0.0034161 | 0.0034161 | 0.0 | 1.90 Comm | 0.0069954 | 0.0069954 | 0.0069954 | 0.0 | 3.89 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.18 Other | | 0.02151 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 1177367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177367 -407.26952 -407.26952 209.45927 448.06833 241.54613 -61.236639 -407.26952 0 1177400 -407.26959 -407.26959 0.53248892 -1.757032 2.4440463 0.91045247 -407.26959 0 1177500 -407.26959 -407.26959 -0.41256471 -0.31319659 -0.56578423 -0.35871331 -407.26959 0 1177600 -407.26959 -407.26959 -0.078310755 0.1145872 -0.24111688 -0.10840259 -407.26959 0 1177700 -407.26959 -407.26959 -0.020262631 -0.058747836 -0.025187947 0.02314789 -407.26959 0 1177800 -407.26959 -407.26959 4.2886522e-08 -8.2772963e-05 -0.00032409263 0.00040699425 -407.26959 0 1177900 -407.26959 -407.26959 5.5639468e-07 1.0146098e-05 -7.7775512e-06 -6.9936248e-07 -407.26959 0 1178000 -407.26959 -407.26959 1.1391131e-08 1.0328616e-08 8.102928e-09 1.5741851e-08 -407.26959 0 1178094 -407.26959 -407.26959 1.0431058e-08 2.5779338e-09 1.2310652e-08 1.6404588e-08 -407.26959 0 Loop time of 0.300816 on 1 procs for 727 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 = -407.26951943 -407.269594187 -407.269594187 Force two-norm initial, final = 0.440315 1.79919e-11 Force max component initial, final = 0.384118 1.40666e-11 Final line search alpha, max atom move = 1 1.40666e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2496 | 0.2496 | 0.2496 | 0.0 | 82.97 Neigh | 0.0025182 | 0.0025182 | 0.0025182 | 0.0 | 0.84 Comm | 0.011631 | 0.011631 | 0.011631 | 0.0 | 3.87 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.18 Other | | 0.03646 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 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 : 1178094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178094 -407.32876 -407.32876 302.343 623.5092 337.13571 -53.615913 -407.32876 0 1178100 -407.32886 -407.32886 -36.570413 -114.48392 -58.74856 63.52124 -407.32886 0 1178200 -407.32887 -407.32887 0.54966704 0.67919726 0.53833803 0.43146581 -407.32887 0 1178300 -407.32887 -407.32887 0.11692667 0.1468317 -0.2035883 0.40753662 -407.32887 0 1178400 -407.32887 -407.32887 -0.032898848 -0.21481275 -0.026927378 0.14304359 -407.32887 0 1178500 -407.32887 -407.32887 -0.027322845 -0.29025033 -0.082538735 0.29082053 -407.32887 0 1178516 -407.32887 -407.32887 0.040730705 0.05629334 0.018555299 0.047343476 -407.32887 0 Loop time of 0.17548 on 1 procs for 422 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.328759983 -407.328870669 -407.328870669 Force two-norm initial, final = 0.609998 7.20641e-05 Force max component initial, final = 0.534592 4.82622e-05 Final line search alpha, max atom move = 1 4.82622e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14566 | 0.14566 | 0.14566 | 0.0 | 83.01 Neigh | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.87 Comm | 0.0067708 | 0.0067708 | 0.0067708 | 0.0 | 3.86 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.18 Other | | 0.02115 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 1178516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178516 -407.39853 -407.39853 390.11544 775.0772 431.3727 -36.10356 -407.39853 0 1178600 -407.39867 -407.39867 -0.036010792 -0.014705587 -0.026682474 -0.066644317 -407.39867 0 1178700 -407.39867 -407.39867 0.0441741 -0.23249708 0.091974981 0.2730444 -407.39867 0 1178800 -407.39867 -407.39867 -0.077762051 -0.17286781 -0.061738136 0.0013197891 -407.39867 0 1178855 -407.39867 -407.39867 -0.088292654 -0.023944554 -0.07504023 -0.16589318 -407.39867 0 Loop time of 0.141054 on 1 procs for 339 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.398525111 -407.398671067 -407.398671067 Force two-norm initial, final = 0.761592 0.000161001 Force max component initial, final = 0.664678 0.000142324 Final line search alpha, max atom move = 1 0.000142324 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11642 | 0.11642 | 0.11642 | 0.0 | 82.54 Neigh | 0.0019691 | 0.0019691 | 0.0019691 | 0.0 | 1.40 Comm | 0.0055118 | 0.0055118 | 0.0055118 | 0.0 | 3.91 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.17 Other | | 0.01688 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1178855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178855 -407.47594 -407.47594 447.20426 864.5521 504.84186 -27.781184 -407.47594 0 1178900 -407.47611 -407.47611 0.022361154 0.70934192 -0.64507787 0.002819408 -407.47611 0 1179000 -407.47611 -407.47611 -0.051446965 -0.38323835 0.22764327 0.0012541888 -407.47611 0 1179100 -407.47611 -407.47611 -0.022794138 -0.052537524 0.00096787999 -0.016812771 -407.47611 0 1179181 -407.47611 -407.47611 0.00045352495 -0.00047855999 0.00055648976 0.0012826451 -407.47611 0 Loop time of 0.13685 on 1 procs for 326 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.475935139 -407.476109538 -407.476109538 Force two-norm initial, final = 0.85926 1.79116e-06 Force max component initial, final = 0.741606 1.10078e-06 Final line search alpha, max atom move = 1 1.10078e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11289 | 0.11289 | 0.11289 | 0.0 | 82.49 Neigh | 0.0019357 | 0.0019357 | 0.0019357 | 0.0 | 1.41 Comm | 0.0054085 | 0.0054085 | 0.0054085 | 0.0 | 3.95 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.03 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.19 Other | | 0.01632 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1179181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179181 -407.55498 -407.55498 348.39163 720.27382 451.82295 -126.92189 -407.55498 0 1179200 -407.55524 -407.55524 -13.229034 23.982767 -10.283824 -53.386044 -407.55524 0 1179300 -407.55525 -407.55525 -1.1034106 -2.130888 -0.58735348 -0.59199016 -407.55525 0 1179400 -407.55525 -407.55525 -0.10826842 0.036040212 0.038334742 -0.39918023 -407.55525 0 1179500 -407.55525 -407.55525 0.042102585 0.037221142 0.052395166 0.036691447 -407.55525 0 1179565 -407.55525 -407.55525 3.3388319e-05 4.4247239e-05 9.2122575e-05 -3.6204857e-05 -407.55525 0 Loop time of 0.152139 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.554979654 -407.555250839 -407.555250839 Force two-norm initial, final = 0.739272 6.03325e-07 Force max component initial, final = 0.618037 1.31969e-07 Final line search alpha, max atom move = 1 1.31969e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11872 | 0.11872 | 0.11872 | 0.0 | 78.03 Neigh | 0.0072973 | 0.0072973 | 0.0072973 | 0.0 | 4.80 Comm | 0.0066185 | 0.0066185 | 0.0066185 | 0.0 | 4.35 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.03 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.18 Other | | 0.01919 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179565 -407.62463 -407.62463 110.76769 436.66431 208.15517 -312.51642 -407.62463 0 1179600 -407.62519 -407.62519 6.7041441 13.618587 8.9328374 -2.4389918 -407.62519 0 1179700 -407.62522 -407.62522 -0.23549394 -0.75362671 -0.073326064 0.12047094 -407.62522 0 1179800 -407.62522 -407.62522 -0.25822831 -1.196731 -0.74065155 1.1626976 -407.62522 0 1179900 -407.62522 -407.62522 0.0015585816 0.0056620864 0.0065702281 -0.0075565697 -407.62522 0 1180000 -407.62522 -407.62522 3.3077897e-05 0.00012022262 8.7344627e-05 -0.00010833355 -407.62522 0 1180099 -407.62522 -407.62522 -1.884014e-08 1.9957325e-09 -5.7739878e-08 -7.7627461e-10 -407.62522 0 Loop time of 0.21114 on 1 procs for 534 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.62463224 -407.625217725 -407.625217725 Force two-norm initial, final = 0.502549 8.28596e-11 Force max component initial, final = 0.374775 4.9559e-11 Final line search alpha, max atom move = 1 4.9559e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16716 | 0.16716 | 0.16716 | 0.0 | 79.17 Neigh | 0.0068192 | 0.0068192 | 0.0068192 | 0.0 | 3.23 Comm | 0.0092034 | 0.0092034 | 0.0092034 | 0.0 | 4.36 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.20 Other | | 0.02748 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180099 -407.67349 -407.67349 23.355027 442.1421 -31.217384 -340.85963 -407.67349 0 1180100 -407.67358 -407.67358 -35.153485 -12.941571 -105.70895 13.190065 -407.67358 0 1180200 -407.67414 -407.67414 2.6842072 1.8985144 3.0945021 3.0596052 -407.67414 0 1180300 -407.67414 -407.67414 -1.4456191 -1.0370933 -1.5294497 -1.7703143 -407.67414 0 1180400 -407.67414 -407.67414 -0.2118497 -0.21943257 -0.17954476 -0.23657178 -407.67414 0 1180500 -407.67414 -407.67414 0.97185121 0.51873889 1.110194 1.2866208 -407.67414 0 1180577 -407.67414 -407.67414 -0.023544774 -0.029410908 0.0046459787 -0.045869394 -407.67414 0 Loop time of 0.194964 on 1 procs for 478 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.673486325 -407.674142376 -407.674142376 Force two-norm initial, final = 0.48889 4.70495e-05 Force max component initial, final = 0.379504 3.93781e-05 Final line search alpha, max atom move = 1 3.93781e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15326 | 0.15326 | 0.15326 | 0.0 | 78.61 Neigh | 0.0077624 | 0.0077624 | 0.0077624 | 0.0 | 3.98 Comm | 0.0084188 | 0.0084188 | 0.0084188 | 0.0 | 4.32 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.04 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.18 Other | | 0.0251 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180577 -407.69532 -407.69532 164.93931 783.76448 -136.60835 -152.3382 -407.69532 0 1180600 -407.69571 -407.69571 -5.2505569 -8.6899462 -1.2289394 -5.8327851 -407.69571 0 1180700 -407.69573 -407.69573 -5.3824892 2.7649609 -5.2767224 -13.635706 -407.69573 0 1180800 -407.69574 -407.69574 0.30478509 0.25649945 0.42017754 0.2376783 -407.69574 0 1180900 -407.69574 -407.69574 0.12596262 -0.038600528 0.16938104 0.24710736 -407.69574 0 1181000 -407.69574 -407.69574 -0.0063351017 -0.02018112 -0.022698839 0.023874654 -407.69574 0 1181100 -407.69574 -407.69574 -0.0018802984 8.3377671e-05 -0.0079578208 0.0022335478 -407.69574 0 1181109 -407.69574 -407.69574 7.0284894e-05 0.00043783667 -0.00058524704 0.00035826505 -407.69574 0 Loop time of 0.212962 on 1 procs for 532 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.695321757 -407.695735816 -407.695735816 Force two-norm initial, final = 0.697453 1.1308e-06 Force max component initial, final = 0.672728 5.02523e-07 Final line search alpha, max atom move = 1 5.02523e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16786 | 0.16786 | 0.16786 | 0.0 | 78.82 Neigh | 0.0087562 | 0.0087562 | 0.0087562 | 0.0 | 4.11 Comm | 0.0091701 | 0.0091701 | 0.0091701 | 0.0 | 4.31 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.18 Other | | 0.02672 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181109 -407.69227 -407.69227 270.61791 933.36396 -151.89196 30.381718 -407.69227 0 1181200 -407.69259 -407.69259 2.7142209 5.8348748 0.67152457 1.6362633 -407.69259 0 1181300 -407.6926 -407.6926 -0.52442914 1.0293481 0.56363284 -3.1662683 -407.6926 0 1181400 -407.6926 -407.6926 -0.47100938 -0.37003811 -0.7461008 -0.29688923 -407.6926 0 1181500 -407.6926 -407.6926 -0.22546751 -0.60341685 0.086462421 -0.15944809 -407.6926 0 1181600 -407.6926 -407.6926 -0.040594186 -0.018752276 0.0015623861 -0.10459267 -407.6926 0 1181700 -407.6926 -407.6926 -0.056992741 -0.074463974 -0.062233146 -0.034281101 -407.6926 0 1181800 -407.6926 -407.6926 0.023251411 0.040898999 0.062132019 -0.033276784 -407.6926 0 1181900 -407.6926 -407.6926 -0.001405475 -0.0038605205 -0.0013793759 0.0010234713 -407.6926 0 1182000 -407.6926 -407.6926 -0.00056363836 -0.00065487597 -0.00053837817 -0.00049766094 -407.6926 0 1182100 -407.6926 -407.6926 -1.8484765e-05 -1.0574856e-05 -2.7897211e-05 -1.6982227e-05 -407.6926 0 1182200 -407.6926 -407.6926 -3.4557792e-07 8.5369208e-07 -1.1878552e-06 -7.0257063e-07 -407.6926 0 1182300 -407.6926 -407.6926 -6.0876382e-09 -9.2891617e-09 -4.8553065e-09 -4.1184464e-09 -407.6926 0 1182364 -407.6926 -407.6926 2.5470256e-09 -5.2076098e-10 2.206308e-09 5.9555299e-09 -407.6926 0 Loop time of 0.514029 on 1 procs for 1255 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.692273671 -407.692596902 -407.692596902 Force two-norm initial, final = 0.812682 5.82581e-12 Force max component initial, final = 0.801206 5.11371e-12 Final line search alpha, max atom move = 1 5.11371e-12 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42281 | 0.42281 | 0.42281 | 0.0 | 82.25 Neigh | 0.0068858 | 0.0068858 | 0.0068858 | 0.0 | 1.34 Comm | 0.020313 | 0.020313 | 0.020313 | 0.0 | 3.95 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.18 Other | | 0.06293 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 1182364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182364 -407.68033 -407.68033 194.69251 636.50552 -123.81175 71.383765 -407.68033 0 1182400 -407.68056 -407.68056 7.4221018 -7.267737 29.687302 -0.15325931 -407.68056 0 1182500 -407.68056 -407.68056 0.88446255 0.69958223 2.128815 -0.17500961 -407.68056 0 1182600 -407.68056 -407.68056 0.58184966 -0.68634522 1.938084 0.49381018 -407.68056 0 1182700 -407.68056 -407.68056 0.13607872 0.096827359 0.081544501 0.22986429 -407.68056 0 1182800 -407.68056 -407.68056 -0.0023069402 -0.015799791 0.071740153 -0.062861182 -407.68056 0 1182829 -407.68056 -407.68056 -0.0016936921 -0.0011033684 -0.0024284316 -0.0015492764 -407.68056 0 Loop time of 0.196117 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.680328121 -407.680564352 -407.680564352 Force two-norm initial, final = 0.561284 5.55656e-06 Force max component initial, final = 0.54649 2.08579e-06 Final line search alpha, max atom move = 1 2.08579e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15749 | 0.15749 | 0.15749 | 0.0 | 80.30 Neigh | 0.0068011 | 0.0068011 | 0.0068011 | 0.0 | 3.47 Comm | 0.0079112 | 0.0079112 | 0.0079112 | 0.0 | 4.03 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.18 Other | | 0.02351 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182829 -407.6778 -407.6778 -59.871212 -25.203266 -101.43975 -52.970618 -407.6778 0 1182900 -407.67789 -407.67789 -0.8898958 -0.25470369 -2.9626574 0.54767364 -407.67789 0 1183000 -407.67789 -407.67789 0.14257357 1.2734206 0.84611491 -1.6918148 -407.67789 0 1183100 -407.67789 -407.67789 -0.0052262022 0.11455658 -0.12036158 -0.0098736068 -407.67789 0 1183200 -407.67789 -407.67789 0.050335778 0.051637465 0.046695133 0.052674737 -407.67789 0 1183277 -407.67789 -407.67789 -8.8595803e-06 2.4152333e-06 -1.7032e-05 -1.1961974e-05 -407.67789 0 Loop time of 0.187368 on 1 procs for 448 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.677799001 -407.67789215 -407.67789215 Force two-norm initial, final = 0.104601 2.03232e-07 Force max component initial, final = 0.0871096 4.224e-08 Final line search alpha, max atom move = 1 4.224e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15038 | 0.15038 | 0.15038 | 0.0 | 80.26 Neigh | 0.0063891 | 0.0063891 | 0.0063891 | 0.0 | 3.41 Comm | 0.0075665 | 0.0075665 | 0.0075665 | 0.0 | 4.04 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.19 Other | | 0.02264 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1183277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183277 -407.67892 -407.67892 -342.61212 -720.98666 -108.36847 -198.48121 -407.67892 0 1183300 -407.67915 -407.67915 -28.538613 -25.865912 -33.807199 -25.942727 -407.67915 0 1183400 -407.67917 -407.67917 -0.94655728 2.0004456 -3.0136354 -1.826482 -407.67917 0 1183500 -407.67917 -407.67917 -0.34901682 -0.31277799 0.07412847 -0.80840093 -407.67917 0 1183600 -407.67917 -407.67917 -0.10931198 -0.10367773 -0.01464393 -0.20961429 -407.67917 0 1183700 -407.67917 -407.67917 0.11942466 0.12670479 0.1500931 0.081476094 -407.67917 0 1183800 -407.67917 -407.67917 -0.00067655074 0.010015539 0.0044200151 -0.016465206 -407.67917 0 1183893 -407.67917 -407.67917 -0.0026103707 -0.0024123905 0.0005984424 -0.006017164 -407.67917 0 Loop time of 0.257539 on 1 procs for 616 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.678920381 -407.679170804 -407.679170804 Force two-norm initial, final = 0.650072 5.7287e-06 Force max component initial, final = 0.619117 5.16561e-06 Final line search alpha, max atom move = 1 5.16561e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20696 | 0.20696 | 0.20696 | 0.0 | 80.36 Neigh | 0.0087719 | 0.0087719 | 0.0087719 | 0.0 | 3.41 Comm | 0.010505 | 0.010505 | 0.010505 | 0.0 | 4.08 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.16 Other | | 0.03081 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183893 -407.66116 -407.66116 -385.30971 -939.73581 -107.57303 -108.6203 -407.66116 0 1183900 -407.66144 -407.66144 3.2812352 -88.255545 -25.529435 123.62869 -407.66144 0 1184000 -407.66149 -407.66149 -1.3216853 -0.57424025 -1.4940495 -1.8967661 -407.66149 0 1184100 -407.66149 -407.66149 -0.13782575 0.19729281 -0.26462653 -0.34614353 -407.66149 0 1184200 -407.66149 -407.66149 0.048690994 0.13364757 0.2234061 -0.21098069 -407.66149 0 1184300 -407.66149 -407.66149 0.065359683 0.087739936 0.058236151 0.050102964 -407.66149 0 1184360 -407.66149 -407.66149 0.00025157603 -0.00090343598 0.00030990382 0.0013482602 -407.66149 0 Loop time of 0.193886 on 1 procs for 467 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.661159424 -407.661490148 -407.661490148 Force two-norm initial, final = 0.818505 2.83728e-06 Force max component initial, final = 0.806756 1.15707e-06 Final line search alpha, max atom move = 1 1.15707e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15583 | 0.15583 | 0.15583 | 0.0 | 80.37 Neigh | 0.0064285 | 0.0064285 | 0.0064285 | 0.0 | 3.32 Comm | 0.0079105 | 0.0079105 | 0.0079105 | 0.0 | 4.08 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.17 Other | | 0.02333 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 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 : 1184360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184360 -407.61173 -407.61173 -267.5524 -761.28178 -163.12035 121.74493 -407.61173 0 1184400 -407.61206 -407.61206 7.0186022 3.850287 0.14798216 17.057537 -407.61206 0 1184500 -407.61207 -407.61207 1.5550218 0.16032171 1.3717246 3.1330189 -407.61207 0 1184600 -407.61207 -407.61207 0.86377993 0.75815909 1.8806677 -0.047486973 -407.61207 0 1184700 -407.61207 -407.61207 -0.12549593 -0.1343924 -0.24401299 0.0019176107 -407.61207 0 1184800 -407.61207 -407.61207 -0.038806104 -0.054934611 -0.015398623 -0.046085078 -407.61207 0 1184900 -407.61207 -407.61207 -1.5702059e-06 0.00022682679 -0.00031255988 8.1022474e-05 -407.61207 0 1185000 -407.61207 -407.61207 9.6856564e-06 7.6024285e-06 1.5247408e-05 6.2071332e-06 -407.61207 0 1185100 -407.61207 -407.61207 6.173866e-08 -6.4889759e-08 6.7300368e-08 1.8280537e-07 -407.61207 0 1185200 -407.61207 -407.61207 1.3115569e-08 7.011504e-09 2.2791169e-08 9.5440344e-09 -407.61207 0 1185262 -407.61207 -407.61207 -7.6748482e-10 1.0137361e-09 2.7874813e-10 -3.5949387e-09 -407.61207 0 Loop time of 0.37899 on 1 procs for 902 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.611726021 -407.612071785 -407.612071785 Force two-norm initial, final = 0.679041 3.62903e-12 Force max component initial, final = 0.653382 3.08436e-12 Final line search alpha, max atom move = 1 3.08436e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30791 | 0.30791 | 0.30791 | 0.0 | 81.25 Neigh | 0.0077283 | 0.0077283 | 0.0077283 | 0.0 | 2.04 Comm | 0.015401 | 0.015401 | 0.015401 | 0.0 | 4.06 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.04 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.17 Other | | 0.04718 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 1185262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185262 -407.64823 -407.64823 141.68646 -141.45131 689.33495 -122.82427 -407.64823 0 1185300 -407.64844 -407.64844 4.096278 18.118292 -7.6005019 1.7710438 -407.64844 0 1185400 -407.64844 -407.64844 0.20240257 0.32347688 0.29401496 -0.010284126 -407.64844 0 1185500 -407.64844 -407.64844 -0.36848835 -0.3762169 -0.18603308 -0.54321507 -407.64844 0 1185600 -407.64844 -407.64844 0.011313862 0.016856045 -0.01190446 0.028990001 -407.64844 0 1185700 -407.64844 -407.64844 -0.0014557203 -0.0017774366 -0.0033811513 0.00079142687 -407.64844 0 1185749 -407.64844 -407.64844 2.3472301e-05 2.4510947e-05 2.0300176e-05 2.5605779e-05 -407.64844 0 Loop time of 0.189333 on 1 procs for 487 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.648226071 -407.64844093 -407.64844093 Force two-norm initial, final = 0.613697 4.03163e-08 Force max component initial, final = 0.591528 2.19778e-08 Final line search alpha, max atom move = 1 2.19778e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1507 | 0.1507 | 0.1507 | 0.0 | 79.59 Neigh | 0.0055625 | 0.0055625 | 0.0055625 | 0.0 | 2.94 Comm | 0.0081573 | 0.0081573 | 0.0081573 | 0.0 | 4.31 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.20 Other | | 0.02448 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 23 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 : 1185749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185749 -407.58485 -407.58485 -100.895 -504.78976 -111.446 313.55077 -407.58485 0 1185800 -407.58546 -407.58546 -0.056803952 3.7880048 -2.4176304 -1.5407863 -407.58546 0 1185900 -407.58548 -407.58548 0.62042169 1.0322949 1.3872012 -0.55823105 -407.58548 0 1186000 -407.58548 -407.58548 0.000327352 0.02450391 0.048181301 -0.071703155 -407.58548 0 1186100 -407.58548 -407.58548 0.036124486 0.040658653 0.013881507 0.053833297 -407.58548 0 1186200 -407.58548 -407.58548 0.00058122642 -0.0011269003 0.0067272894 -0.0038567098 -407.58548 0 1186300 -407.58548 -407.58548 0.00059241226 -4.3667693e-06 0.0006332537 0.0011483498 -407.58548 0 1186400 -407.58548 -407.58548 -1.9913829e-05 -6.7968199e-05 1.2614903e-06 6.9652216e-06 -407.58548 0 1186500 -407.58548 -407.58548 1.2531005e-07 9.4446789e-08 1.3746394e-07 1.440194e-07 -407.58548 0 1186600 -407.58548 -407.58548 -2.2527668e-09 -5.3634189e-10 -3.8233159e-09 -2.3986426e-09 -407.58548 0 1186662 -407.58548 -407.58548 7.7804828e-12 -3.4076129e-09 -3.7550401e-09 7.1859945e-09 -407.58548 0 Loop time of 0.347068 on 1 procs for 913 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 = -407.584853259 -407.585477694 -407.585477694 Force two-norm initial, final = 0.527478 7.68591e-12 Force max component initial, final = 0.433217 6.16549e-12 Final line search alpha, max atom move = 1 6.16549e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27823 | 0.27823 | 0.27823 | 0.0 | 80.17 Neigh | 0.0077636 | 0.0077636 | 0.0077636 | 0.0 | 2.24 Comm | 0.015025 | 0.015025 | 0.015025 | 0.0 | 4.33 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.18 Other | | 0.04532 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1186662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186662 -407.50563 -407.50563 -271.67065 -672.24532 -368.78385 226.01721 -407.50563 0 1186700 -407.50603 -407.50603 13.766523 12.877625 19.00593 9.4160157 -407.50603 0 1186800 -407.50605 -407.50605 -0.33066933 -0.9955627 -0.13320259 0.1367573 -407.50605 0 1186900 -407.50605 -407.50605 0.18079359 -0.42293452 0.545037 0.4202783 -407.50605 0 1187000 -407.50605 -407.50605 0.10118379 0.16091246 0.068138003 0.074500912 -407.50605 0 1187100 -407.50605 -407.50605 0.0032108468 0.0073183643 -0.045818002 0.048132178 -407.50605 0 1187200 -407.50605 -407.50605 0.001003125 0.0013746891 0.00027497997 0.001359706 -407.50605 0 1187300 -407.50605 -407.50605 6.7888922e-06 1.2639577e-05 5.1883766e-06 2.5387227e-06 -407.50605 0 1187316 -407.50605 -407.50605 1.8675708e-07 1.0514845e-07 -1.3420907e-07 5.8933187e-07 -407.50605 0 Loop time of 0.278803 on 1 procs for 654 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.505629459 -407.506048997 -407.506048997 Force two-norm initial, final = 0.689593 1.40252e-09 Force max component initial, final = 0.576899 5.05543e-10 Final line search alpha, max atom move = 1 5.05543e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21933 | 0.21933 | 0.21933 | 0.0 | 78.67 Neigh | 0.014685 | 0.014685 | 0.014685 | 0.0 | 5.27 Comm | 0.011596 | 0.011596 | 0.011596 | 0.0 | 4.16 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.16 Other | | 0.03265 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187316 -407.42349 -407.42349 -403.60657 -850.46635 -493.89469 133.54133 -407.42349 0 1187400 -407.42374 -407.42374 4.5156412 1.6236109 6.854408 5.0689047 -407.42374 0 1187500 -407.42374 -407.42374 0.41795738 1.2354383 1.6585395 -1.6401057 -407.42374 0 1187600 -407.42374 -407.42374 0.61004247 0.57150516 0.46941578 0.78920646 -407.42374 0 1187700 -407.42374 -407.42374 -0.017112694 -0.017959211 -0.0047247716 -0.028654099 -407.42374 0 1187800 -407.42374 -407.42374 0.00019213846 7.9063209e-05 0.00050982125 -1.2469077e-05 -407.42374 0 1187900 -407.42374 -407.42374 9.0639839e-05 4.5625748e-05 0.00012473847 0.0001015553 -407.42374 0 1187922 -407.42374 -407.42374 1.519009e-05 2.451539e-05 -3.3640463e-05 5.4695343e-05 -407.42374 0 Loop time of 0.258434 on 1 procs for 606 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.423485305 -407.423744594 -407.423744594 Force two-norm initial, final = 0.852392 6.00685e-08 Force max component initial, final = 0.729714 4.69064e-08 Final line search alpha, max atom move = 1 4.69064e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20932 | 0.20932 | 0.20932 | 0.0 | 81.00 Neigh | 0.0079257 | 0.0079257 | 0.0079257 | 0.0 | 3.07 Comm | 0.010212 | 0.010212 | 0.010212 | 0.0 | 3.95 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.03 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.15 Other | | 0.0305 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187922 -407.34663 -407.34663 -397.35082 -846.74378 -462.06013 116.75144 -407.34663 0 1188000 -407.34686 -407.34686 -0.36147333 0.074541199 -0.50207971 -0.6568815 -407.34686 0 1188100 -407.34686 -407.34686 0.067669301 -0.15440754 0.055692396 0.30172305 -407.34686 0 1188200 -407.34686 -407.34686 -0.0020605135 -0.0084560991 0.0042940442 -0.0020194856 -407.34686 0 1188300 -407.34686 -407.34686 0.00011753457 1.2016325e-05 -0.0027783396 0.0031189269 -407.34686 0 1188400 -407.34686 -407.34686 -1.1617585e-06 -1.1327106e-06 -1.073873e-06 -1.2786918e-06 -407.34686 0 1188500 -407.34686 -407.34686 -3.2180919e-08 -4.3434877e-08 -6.7718506e-09 -4.6336029e-08 -407.34686 0 1188547 -407.34686 -407.34686 2.9711174e-09 3.6766481e-09 3.6192186e-09 1.6174854e-09 -407.34686 0 Loop time of 0.260636 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.346633736 -407.346856589 -407.346856589 Force two-norm initial, final = 0.834064 4.84887e-12 Force max component initial, final = 0.726323 3.15413e-12 Final line search alpha, max atom move = 1 3.15413e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21227 | 0.21227 | 0.21227 | 0.0 | 81.44 Neigh | 0.006289 | 0.006289 | 0.006289 | 0.0 | 2.41 Comm | 0.010418 | 0.010418 | 0.010418 | 0.0 | 4.00 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.16 Other | | 0.03117 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188547 -407.27884 -407.27884 -309.81095 -706.77274 -367.59725 144.93713 -407.27884 0 1188600 -407.27904 -407.27904 -2.5343197 -7.7005053 2.4104694 -2.3129232 -407.27904 0 1188700 -407.27905 -407.27905 1.141993 1.1697887 1.6142239 0.6419665 -407.27905 0 1188800 -407.27905 -407.27905 0.007886723 -0.017560674 -0.0013730142 0.042593857 -407.27905 0 1188900 -407.27905 -407.27905 -8.6086259e-05 -0.014940098 0.00142379 0.013258049 -407.27905 0 1188939 -407.27905 -407.27905 3.055302e-06 -2.8665669e-05 -7.1678679e-05 0.00010951025 -407.27905 0 Loop time of 0.168186 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.278841861 -407.279045334 -407.279045334 Force two-norm initial, final = 0.695471 1.60611e-06 Force max component initial, final = 0.606097 3.64717e-07 Final line search alpha, max atom move = 1 3.64717e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13505 | 0.13505 | 0.13505 | 0.0 | 80.30 Neigh | 0.0063827 | 0.0063827 | 0.0063827 | 0.0 | 3.80 Comm | 0.0067873 | 0.0067873 | 0.0067873 | 0.0 | 4.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.17 Other | | 0.01964 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188939 -407.22316 -407.22316 -221.54866 -543.95865 -272.55186 151.86455 -407.22316 0 1189000 -407.22332 -407.22332 1.6698213 2.2646876 0.77542276 1.9693536 -407.22332 0 1189100 -407.22332 -407.22332 0.98330653 1.1490748 0.42996916 1.3708757 -407.22332 0 1189200 -407.22332 -407.22332 -0.013306375 -0.02836829 0.0012557867 -0.01280662 -407.22332 0 1189300 -407.22332 -407.22332 0.010309923 0.030169607 0.035358159 -0.034597996 -407.22332 0 1189371 -407.22332 -407.22332 0.0013616932 0.0012214726 0.0014760407 0.0013875663 -407.22332 0 Loop time of 0.196721 on 1 procs for 432 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.223155219 -407.22332206 -407.22332206 Force two-norm initial, final = 0.53919 2.03211e-06 Force max component initial, final = 0.466383 1.26543e-06 Final line search alpha, max atom move = 1 1.26543e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14884 | 0.14884 | 0.14884 | 0.0 | 75.66 Neigh | 0.0049102 | 0.0049102 | 0.0049102 | 0.0 | 2.50 Comm | 0.0072792 | 0.0072792 | 0.0072792 | 0.0 | 3.70 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.17 Other | | 0.03532 | | | 17.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1189371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189371 -407.18285 -407.18285 -128.80921 -356.07178 -174.98573 144.62988 -407.18285 0 1189400 -407.18296 -407.18296 5.995224 28.786874 -11.289825 0.48862275 -407.18296 0 1189500 -407.18297 -407.18297 -0.92158097 -1.4049013 -0.21864955 -1.1411921 -407.18297 0 1189600 -407.18297 -407.18297 0.47274803 0.78328222 0.22550446 0.40945742 -407.18297 0 1189700 -407.18297 -407.18297 0.043826224 0.1433549 0.01183346 -0.023709684 -407.18297 0 1189800 -407.18297 -407.18297 -0.0013948294 0.023594777 -0.01530766 -0.012471605 -407.18297 0 1189900 -407.18297 -407.18297 0.0010704602 0.00073383321 0.0011911464 0.0012864011 -407.18297 0 1190000 -407.18297 -407.18297 -1.7621732e-06 -1.1417134e-06 -6.8579066e-06 2.7131005e-06 -407.18297 0 1190100 -407.18297 -407.18297 6.1950287e-10 1.6160439e-08 -3.0711369e-09 -1.1230793e-08 -407.18297 0 1190173 -407.18297 -407.18297 -5.8264622e-09 1.0720287e-09 2.1103907e-09 -2.0661806e-08 -407.18297 0 Loop time of 0.337045 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.18284741 -407.18296938 -407.18296938 Force two-norm initial, final = 0.364089 1.87058e-11 Force max component initial, final = 0.30525 1.77095e-11 Final line search alpha, max atom move = 1 1.77095e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27651 | 0.27651 | 0.27651 | 0.0 | 82.04 Neigh | 0.0063565 | 0.0063565 | 0.0063565 | 0.0 | 1.89 Comm | 0.013272 | 0.013272 | 0.013272 | 0.0 | 3.94 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.17 Other | | 0.04022 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190173 -407.16104 -407.16104 -49.185749 -169.73505 -80.934657 103.11246 -407.16104 0 1190200 -407.1611 -407.1611 -5.4448182 -1.9595217 -2.6053989 -11.769534 -407.1611 0 1190300 -407.1611 -407.1611 0.027473457 0.53682695 0.016295375 -0.47070195 -407.1611 0 1190400 -407.1611 -407.1611 0.0033728916 -0.013134525 0.022874574 0.00037862553 -407.1611 0 1190500 -407.1611 -407.1611 0.00043063882 0.00063031561 9.7332305e-05 0.00056426854 -407.1611 0 1190600 -407.1611 -407.1611 1.6312891e-06 4.0632997e-07 4.0428009e-06 4.4473635e-07 -407.1611 0 1190700 -407.1611 -407.1611 1.6105012e-08 1.8640251e-08 2.437518e-08 5.2996061e-09 -407.1611 0 1190746 -407.1611 -407.1611 4.9346653e-08 7.1727657e-08 4.9082833e-08 2.7229468e-08 -407.1611 0 Loop time of 0.258586 on 1 procs for 573 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.161042846 -407.161103129 -407.161103129 Force two-norm initial, final = 0.186127 7.8155e-11 Force max component initial, final = 0.145499 6.14891e-11 Final line search alpha, max atom move = 1 6.14891e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21209 | 0.21209 | 0.21209 | 0.0 | 82.02 Neigh | 0.003438 | 0.003438 | 0.003438 | 0.0 | 1.33 Comm | 0.01019 | 0.01019 | 0.01019 | 0.0 | 3.94 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.04 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.19 Other | | 0.03228 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 1190746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190746 -407.15946 -407.15946 1.8923893 -10.545866 -4.4614022 20.684436 -407.15946 0 1190800 -407.15948 -407.15948 -0.56841172 -0.99552738 -0.87659023 0.16688243 -407.15948 0 1190900 -407.15948 -407.15948 -0.23718438 -2.3567251 -0.51545178 2.1606238 -407.15948 0 1191000 -407.15948 -407.15948 0.0011374687 -0.0015673771 0.0027996802 0.0021801029 -407.15948 0 1191100 -407.15948 -407.15948 -1.0148005e-05 -1.1130549e-05 -1.0650798e-05 -8.6626678e-06 -407.15948 0 1191137 -407.15948 -407.15948 4.4462517e-06 -1.4593581e-05 2.5198824e-05 2.7335114e-06 -407.15948 0 Loop time of 0.164015 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.159461494 -407.159480191 -407.159480191 Force two-norm initial, final = 0.0268391 3.91116e-08 Force max component initial, final = 0.0177306 2.16004e-08 Final line search alpha, max atom move = 1 2.16004e-08 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13574 | 0.13574 | 0.13574 | 0.0 | 82.76 Neigh | 0.0019569 | 0.0019569 | 0.0019569 | 0.0 | 1.19 Comm | 0.0063205 | 0.0063205 | 0.0063205 | 0.0 | 3.85 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.17 Other | | 0.01966 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 1191137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191137 -407.17816 -407.17816 46.003088 140.95127 67.582675 -70.52468 -407.17816 0 1191200 -407.1782 -407.1782 -3.4886259 -3.1157123 -2.9407286 -4.4094368 -407.1782 0 1191300 -407.1782 -407.1782 -0.13384247 -0.12986476 -0.63239443 0.36073177 -407.1782 0 1191400 -407.1782 -407.1782 -0.023636381 -0.029022612 -0.054387931 0.012501401 -407.1782 0 1191500 -407.1782 -407.1782 -0.025178998 -0.2907938 -0.42382324 0.63908005 -407.1782 0 1191576 -407.1782 -407.1782 -0.0034481527 0.00035160807 -0.0054599806 -0.0052360855 -407.1782 0 Loop time of 0.186061 on 1 procs for 439 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 = -407.178158384 -407.178197676 -407.178197676 Force two-norm initial, final = 0.149192 6.58789e-06 Force max component initial, final = 0.120823 4.68034e-06 Final line search alpha, max atom move = 1 4.68034e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15212 | 0.15212 | 0.15212 | 0.0 | 81.76 Neigh | 0.0044084 | 0.0044084 | 0.0044084 | 0.0 | 2.37 Comm | 0.0072389 | 0.0072389 | 0.0072389 | 0.0 | 3.89 Output | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.02 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.17 Other | | 0.02193 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 1191576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191576 -407.21561 -407.21561 124.63717 321.85078 158.56991 -106.50919 -407.21561 0 1191600 -407.21569 -407.21569 8.1886411 4.8112501 7.911255 11.843418 -407.21569 0 1191700 -407.2157 -407.2157 -0.17434594 -0.79470444 -0.67289393 0.94456055 -407.2157 0 1191800 -407.2157 -407.2157 0.055282663 -0.048436782 -0.2321323 0.44641707 -407.2157 0 1191900 -407.2157 -407.2157 0.02552773 -0.032329703 0.22184581 -0.11293292 -407.2157 0 1192000 -407.2157 -407.2157 0.030475204 0.035401249 0.031444074 0.024580288 -407.2157 0 1192100 -407.2157 -407.2157 -0.00021610264 -0.00027104217 -0.00016053125 -0.00021673452 -407.2157 0 1192200 -407.2157 -407.2157 2.1782958e-07 2.3909835e-07 -5.4403118e-08 4.687935e-07 -407.2157 0 1192222 -407.2157 -407.2157 -1.4437277e-08 5.9219759e-07 -2.5082021e-07 -3.8468922e-07 -407.2157 0 Loop time of 0.270279 on 1 procs for 646 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.215609415 -407.215698669 -407.215698669 Force two-norm initial, final = 0.322774 1.46421e-09 Force max component initial, final = 0.275896 5.07608e-10 Final line search alpha, max atom move = 1 5.07608e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22394 | 0.22394 | 0.22394 | 0.0 | 82.85 Neigh | 0.0029485 | 0.0029485 | 0.0029485 | 0.0 | 1.09 Comm | 0.010469 | 0.010469 | 0.010469 | 0.0 | 3.87 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.17 Other | | 0.03237 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 1192222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192222 -407.26887 -407.26887 222.73675 511.84845 258.00781 -101.646 -407.26887 0 1192300 -407.26899 -407.26899 1.0825137 0.96155575 1.7227893 0.56319611 -407.26899 0 1192400 -407.26899 -407.26899 0.18338009 0.55722835 0.23666936 -0.24375744 -407.26899 0 1192500 -407.26899 -407.26899 -0.13707053 -0.29088401 -0.078369562 -0.041958015 -407.26899 0 1192600 -407.26899 -407.26899 -0.13657245 -0.11736822 -0.12289752 -0.16945161 -407.26899 0 1192633 -407.26899 -407.26899 0.00025868759 0.0049673083 -0.0047677235 0.000576478 -407.26899 0 Loop time of 0.178256 on 1 procs for 411 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.268866601 -407.268989214 -407.268989214 Force two-norm initial, final = 0.500382 7.58377e-06 Force max component initial, final = 0.438797 4.25802e-06 Final line search alpha, max atom move = 1 4.25802e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14658 | 0.14658 | 0.14658 | 0.0 | 82.23 Neigh | 0.0035117 | 0.0035117 | 0.0035117 | 0.0 | 1.97 Comm | 0.0069604 | 0.0069604 | 0.0069604 | 0.0 | 3.90 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.04 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.16 Other | | 0.02085 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9340 ave 9340 max 9340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9340 Ave neighs/atom = 80.5172 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 : 1192633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192633 -407.33462 -407.33462 313.55346 677.6346 353.65476 -90.628961 -407.33462 0 1192700 -407.33477 -407.33477 -3.2441977 -1.724853 -5.1037415 -2.9039985 -407.33477 0 1192800 -407.33477 -407.33477 0.30580162 0.6207517 -0.28118306 0.57783622 -407.33477 0 1192900 -407.33477 -407.33477 0.071128802 0.090021292 0.055654816 0.067710299 -407.33477 0 1193000 -407.33477 -407.33477 0.038536559 0.077237826 0.041717521 -0.0033456687 -407.33477 0 1193100 -407.33477 -407.33477 0.0056618919 0.010299976 0.0015536985 0.0051320009 -407.33477 0 1193182 -407.33477 -407.33477 0.00060509236 0.00070427039 -0.00010755038 0.0012185571 -407.33477 0 Loop time of 0.230424 on 1 procs for 549 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.334615238 -407.334770651 -407.334770651 Force two-norm initial, final = 0.660842 1.21706e-06 Force max component initial, final = 0.581004 1.04516e-06 Final line search alpha, max atom move = 1 1.04516e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19053 | 0.19053 | 0.19053 | 0.0 | 82.69 Neigh | 0.0030298 | 0.0030298 | 0.0030298 | 0.0 | 1.31 Comm | 0.0088978 | 0.0088978 | 0.0088978 | 0.0 | 3.86 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.17 Other | | 0.0275 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 1193182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193182 -407.40986 -407.40986 400.81785 820.83288 448.52293 -66.902268 -407.40986 0 1193200 -407.41004 -407.41004 10.231851 11.565045 21.852989 -2.7224796 -407.41004 0 1193300 -407.41005 -407.41005 -0.3233779 -0.35854895 -0.38421835 -0.2273664 -407.41005 0 1193400 -407.41005 -407.41005 -0.22996393 0.017150706 -0.39306008 -0.31398241 -407.41005 0 1193500 -407.41005 -407.41005 -0.16213092 -0.10961087 -0.20920646 -0.16757543 -407.41005 0 1193573 -407.41005 -407.41005 -0.076254517 -0.075326066 -0.075949746 -0.077487739 -407.41005 0 Loop time of 0.165928 on 1 procs for 391 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.409864026 -407.410045485 -407.410045485 Force two-norm initial, final = 0.804674 0.000127732 Force max component initial, final = 0.703927 6.64813e-05 Final line search alpha, max atom move = 1 6.64813e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13663 | 0.13663 | 0.13663 | 0.0 | 82.34 Neigh | 0.003 | 0.003 | 0.003 | 0.0 | 1.81 Comm | 0.0065007 | 0.0065007 | 0.0065007 | 0.0 | 3.92 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.16 Other | | 0.01948 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1193573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193573 -407.49129 -407.49129 419.49782 848.95073 491.94038 -82.397651 -407.49129 0 1193600 -407.4915 -407.4915 -1.9784979 3.2870584 0.89449014 -10.117042 -407.4915 0 1193700 -407.4915 -407.4915 0.4664079 0.25924669 1.5478823 -0.4079053 -407.4915 0 1193800 -407.4915 -407.4915 -0.031294834 -0.041697954 -0.027119954 -0.025066594 -407.4915 0 1193900 -407.4915 -407.4915 -0.0091164889 -0.01217598 -0.0028038355 -0.012369651 -407.4915 0 1194000 -407.4915 -407.4915 -3.1950578e-05 -5.1626808e-05 -2.4934411e-05 -1.9290516e-05 -407.4915 0 1194100 -407.4915 -407.4915 -5.2069189e-08 -3.4317474e-07 4.38588e-07 -2.5162082e-07 -407.4915 0 1194200 -407.4915 -407.4915 -3.9553134e-08 7.5330168e-10 -3.5773132e-08 -8.3639573e-08 -407.4915 0 1194236 -407.4915 -407.4915 -3.6644491e-09 4.3784309e-08 -2.5632365e-08 -2.9145292e-08 -407.4915 0 Loop time of 0.277781 on 1 procs for 663 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.49128933 -407.491498934 -407.491498934 Force two-norm initial, final = 0.845147 5.2756e-11 Force max component initial, final = 0.728238 3.75553e-11 Final line search alpha, max atom move = 1 3.75553e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22847 | 0.22847 | 0.22847 | 0.0 | 82.25 Neigh | 0.0040588 | 0.0040588 | 0.0040588 | 0.0 | 1.46 Comm | 0.010935 | 0.010935 | 0.010935 | 0.0 | 3.94 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.17 Other | | 0.03375 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1194236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194236 -407.57129 -407.57129 291.44631 666.77977 401.84551 -194.28635 -407.57129 0 1194300 -407.57163 -407.57163 1.1561754 2.6637428 0.78358755 0.021196016 -407.57163 0 1194400 -407.57164 -407.57164 -0.81698205 -1.0224946 0.06467287 -1.4931244 -407.57164 0 1194500 -407.57164 -407.57164 -0.23008142 -0.27300623 -0.53644369 0.11920565 -407.57164 0 1194600 -407.57164 -407.57164 -0.090744513 -0.098016878 -0.32429839 0.15008173 -407.57164 0 1194700 -407.57164 -407.57164 -0.04493117 -0.089107495 0.1394619 -0.18514792 -407.57164 0 1194800 -407.57164 -407.57164 -0.0030842528 -0.0040068138 -0.0031563585 -0.0020895861 -407.57164 0 1194900 -407.57164 -407.57164 -0.0020131337 0.0029541275 -0.0058009607 -0.003192568 -407.57164 0 1195000 -407.57164 -407.57164 -0.0001098856 -0.00047991055 4.6182742e-05 0.00010407101 -407.57164 0 1195073 -407.57164 -407.57164 -6.9744032e-09 -2.761387e-08 -4.1713306e-08 4.8403967e-08 -407.57164 0 Loop time of 0.357438 on 1 procs for 837 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.571287773 -407.571636671 -407.571636671 Force two-norm initial, final = 0.691291 5.20831e-10 Force max component initial, final = 0.572136 1.58853e-10 Final line search alpha, max atom move = 1 1.58853e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28823 | 0.28823 | 0.28823 | 0.0 | 80.64 Neigh | 0.0098455 | 0.0098455 | 0.0098455 | 0.0 | 2.75 Comm | 0.014532 | 0.014532 | 0.014532 | 0.0 | 4.07 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.17 Other | | 0.04408 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 1195073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195073 -407.63685 -407.63685 105.71399 466.79395 171.26794 -320.91993 -407.63685 0 1195100 -407.63739 -407.63739 -26.826299 -22.05856 -32.715568 -25.704768 -407.63739 0 1195200 -407.63742 -407.63742 -0.92515591 -2.2839085 0.83082627 -1.3223855 -407.63742 0 1195300 -407.63742 -407.63742 0.31768913 0.39804855 0.28330434 0.27171449 -407.63742 0 1195400 -407.63742 -407.63742 0.34312448 0.63891341 -0.020353403 0.41081343 -407.63742 0 1195500 -407.63742 -407.63742 -0.08306814 0.059101453 -0.37868766 0.07038179 -407.63742 0 1195600 -407.63742 -407.63742 -0.016558327 0.01532059 -0.016962862 -0.048032708 -407.63742 0 1195661 -407.63742 -407.63742 0.010690784 -0.0079376323 0.032156961 0.0078530231 -407.63742 0 Loop time of 0.237036 on 1 procs for 588 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.636852764 -407.637420208 -407.637420208 Force two-norm initial, final = 0.515459 4.68362e-05 Force max component initial, final = 0.400619 2.76005e-05 Final line search alpha, max atom move = 1 2.76005e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18549 | 0.18549 | 0.18549 | 0.0 | 78.25 Neigh | 0.011381 | 0.011381 | 0.011381 | 0.0 | 4.80 Comm | 0.010249 | 0.010249 | 0.010249 | 0.0 | 4.32 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.18 Other | | 0.02942 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1195661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195661 -407.67721 -407.67721 111.39254 606.88507 -15.495695 -257.21176 -407.67721 0 1195700 -407.67767 -407.67767 2.7238262 9.5399377 7.4603364 -8.8287955 -407.67767 0 1195800 -407.6777 -407.6777 -0.66101473 -1.4021886 1.9581681 -2.5390236 -407.6777 0 1195900 -407.6777 -407.6777 0.62174029 0.54627364 0.79087282 0.52807442 -407.6777 0 1196000 -407.6777 -407.6777 0.0081652711 0.038561156 0.019414096 -0.033479439 -407.6777 0 1196100 -407.6777 -407.6777 0.0072808655 0.019743773 -0.022014233 0.024113057 -407.6777 0 1196130 -407.6777 -407.6777 0.0068063309 0.0097217546 0.0037222604 0.0069749778 -407.6777 0 Loop time of 0.195866 on 1 procs for 469 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.677211483 -407.677699392 -407.677699392 Force two-norm initial, final = 0.57072 1.2316e-05 Force max component initial, final = 0.520886 8.34127e-06 Final line search alpha, max atom move = 1 8.34127e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15104 | 0.15104 | 0.15104 | 0.0 | 77.12 Neigh | 0.012398 | 0.012398 | 0.012398 | 0.0 | 6.33 Comm | 0.0084794 | 0.0084794 | 0.0084794 | 0.0 | 4.33 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.18 Other | | 0.02354 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196130 -407.68885 -407.68885 269.87601 924.38285 -76.526587 -38.228226 -407.68885 0 1196200 -407.68919 -407.68919 -0.67050526 -3.207306 2.6127118 -1.4169216 -407.68919 0 1196300 -407.68919 -407.68919 -0.83266002 -0.34749429 -0.052842354 -2.0976434 -407.68919 0 1196400 -407.6892 -407.6892 -0.65800145 -0.65239482 -0.46163058 -0.85997895 -407.6892 0 1196500 -407.6892 -407.6892 -0.22413127 -0.22514519 -0.97014882 0.52290019 -407.6892 0 1196600 -407.6892 -407.6892 -0.0046655549 0.066939716 0.034600845 -0.11553723 -407.6892 0 1196700 -407.6892 -407.6892 -0.063375066 -0.053554293 -0.10896576 -0.027605148 -407.6892 0 1196800 -407.6892 -407.6892 -0.027817066 -0.014667537 -0.043166079 -0.025617582 -407.6892 0 1196823 -407.6892 -407.6892 0.0037332993 0.010828571 -0.027113781 0.027485108 -407.6892 0 Loop time of 0.289167 on 1 procs for 693 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.6888491 -407.689196638 -407.689196638 Force two-norm initial, final = 0.797769 4.51977e-05 Force max component initial, final = 0.793441 2.35989e-05 Final line search alpha, max atom move = 1 2.35989e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23449 | 0.23449 | 0.23449 | 0.0 | 81.09 Neigh | 0.0080156 | 0.0080156 | 0.0080156 | 0.0 | 2.77 Comm | 0.011617 | 0.011617 | 0.011617 | 0.0 | 4.02 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.17 Other | | 0.03447 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196823 -407.68117 -407.68117 265.94679 818.38155 -82.269059 61.727873 -407.68117 0 1196900 -407.68142 -407.68142 0.15589394 0.56059509 -0.9928636 0.89995033 -407.68142 0 1197000 -407.68142 -407.68142 -0.010964787 -0.055328925 -0.065527208 0.087961772 -407.68142 0 1197100 -407.68142 -407.68142 0.0027018758 0.047884133 -0.068014069 0.028235564 -407.68142 0 1197200 -407.68142 -407.68142 0.0010467924 -0.008188191 0.015761928 -0.0044333601 -407.68142 0 1197300 -407.68142 -407.68142 9.5522207e-06 2.7028303e-05 -1.2719284e-06 2.9002873e-06 -407.68142 0 1197386 -407.68142 -407.68142 -1.0441256e-07 -7.2047764e-08 -1.4231601e-07 -9.8873922e-08 -407.68142 0 Loop time of 0.238667 on 1 procs for 563 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.681172081 -407.681424165 -407.681424165 Force two-norm initial, final = 0.708757 1.62111e-10 Force max component initial, final = 0.702584 1.22232e-10 Final line search alpha, max atom move = 1 1.22232e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19286 | 0.19286 | 0.19286 | 0.0 | 80.81 Neigh | 0.0070004 | 0.0070004 | 0.0070004 | 0.0 | 2.93 Comm | 0.0095809 | 0.0095809 | 0.0095809 | 0.0 | 4.01 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.18 Other | | 0.02872 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197386 -407.67577 -407.67577 62.776581 256.61716 -56.218336 -12.069081 -407.67577 0 1197400 -407.67583 -407.67583 9.490733 -5.7326686 71.229966 -37.025099 -407.67583 0 1197500 -407.67585 -407.67585 0.61602091 1.0163062 0.046324661 0.78543189 -407.67585 0 1197600 -407.67585 -407.67585 1.2908128 3.1649706 1.9136878 -1.20622 -407.67585 0 1197700 -407.67585 -407.67585 0.36490085 -0.25539899 0.9024647 0.44763684 -407.67585 0 1197800 -407.67585 -407.67585 -0.0030634916 -0.0016880665 -0.054931231 0.047428823 -407.67585 0 1197877 -407.67585 -407.67585 -0.0016180995 -0.070158232 0.017776182 0.047527752 -407.67585 0 Loop time of 0.204417 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.67576681 -407.675849989 -407.675849989 Force two-norm initial, final = 0.227003 7.59455e-05 Force max component initial, final = 0.220354 6.02375e-05 Final line search alpha, max atom move = 1 6.02375e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16613 | 0.16613 | 0.16613 | 0.0 | 81.27 Neigh | 0.0049808 | 0.0049808 | 0.0049808 | 0.0 | 2.44 Comm | 0.0081937 | 0.0081937 | 0.0081937 | 0.0 | 4.01 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.17 Other | | 0.02471 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197877 -407.68109 -407.68109 -206.67456 -433.88834 -33.415635 -152.7197 -407.68109 0 1197900 -407.68123 -407.68123 4.8621315 3.4998579 6.8581525 4.2283842 -407.68123 0 1198000 -407.68125 -407.68125 1.0007585 0.98180596 1.2249674 0.79550213 -407.68125 0 1198100 -407.68125 -407.68125 -0.35737839 -0.040590527 -0.044150928 -0.98739371 -407.68125 0 1198200 -407.68125 -407.68125 -0.0078220043 -0.0062560835 -0.02449156 0.0072816308 -407.68125 0 1198300 -407.68125 -407.68125 -0.00021384972 0.00022652973 0.00016784284 -0.0010359217 -407.68125 0 1198400 -407.68125 -407.68125 3.3805754e-06 -1.5954819e-06 8.2533724e-06 3.4838357e-06 -407.68125 0 1198500 -407.68125 -407.68125 1.4577651e-07 1.2884579e-06 -6.5112485e-07 -2.0000352e-07 -407.68125 0 1198505 -407.68125 -407.68125 -5.4375344e-08 -6.9050972e-08 7.2018433e-08 -1.6609349e-07 -407.68125 0 Loop time of 0.261923 on 1 procs for 628 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.681092061 -407.681250208 -407.681250208 Force two-norm initial, final = 0.397597 3.28656e-10 Force max component initial, final = 0.372599 1.42611e-10 Final line search alpha, max atom move = 1 1.42611e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21364 | 0.21364 | 0.21364 | 0.0 | 81.57 Neigh | 0.0060389 | 0.0060389 | 0.0060389 | 0.0 | 2.31 Comm | 0.010403 | 0.010403 | 0.010403 | 0.0 | 3.97 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.17 Other | | 0.0313 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198505 -407.67975 -407.67975 -372.48353 -904.92995 -28.749872 -183.77076 -407.67975 0 1198600 -407.68006 -407.68006 -0.1845724 -1.2070697 0.90012624 -0.2467737 -407.68006 0 1198700 -407.68007 -407.68007 -0.11132206 -0.1986324 -0.051016745 -0.084317036 -407.68007 0 1198800 -407.68007 -407.68007 -0.16428252 -0.7022594 0.19743223 0.011979608 -407.68007 0 1198900 -407.68007 -407.68007 -0.0022444647 -0.011120351 -0.0043690565 0.0087560131 -407.68007 0 1198954 -407.68007 -407.68007 -0.00035704641 -0.001193358 0.00041339301 -0.00029117426 -407.68007 0 Loop time of 0.1889 on 1 procs for 449 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679754893 -407.680065201 -407.680065201 Force two-norm initial, final = 0.794089 1.6918e-06 Force max component initial, final = 0.776979 1.02485e-06 Final line search alpha, max atom move = 1 1.02485e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15035 | 0.15035 | 0.15035 | 0.0 | 79.59 Neigh | 0.0079782 | 0.0079782 | 0.0079782 | 0.0 | 4.22 Comm | 0.0077665 | 0.0077665 | 0.0077665 | 0.0 | 4.11 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.16 Other | | 0.02245 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 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 : 1198954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198954 -407.65212 -407.65212 -292.52884 -859.94205 -32.653962 15.009487 -407.65212 0 1199000 -407.6525 -407.6525 13.574175 10.581225 11.448677 18.692623 -407.6525 0 1199100 -407.6525 -407.6525 -0.18675442 1.4632423 -1.4116269 -0.61187867 -407.6525 0 1199200 -407.65251 -407.65251 0.07138613 0.15207696 -0.1055494 0.16763083 -407.65251 0 1199300 -407.65251 -407.65251 0.11962856 -0.052785965 0.16436991 0.24730174 -407.65251 0 1199400 -407.65251 -407.65251 -0.018430027 -0.020398084 -0.0070175748 -0.027874424 -407.65251 0 1199500 -407.65251 -407.65251 -0.00093680128 -0.0021281328 0.00064817421 -0.0013304452 -407.65251 0 1199555 -407.65251 -407.65251 0.00018539818 -0.0001507777 0.00051146471 0.00019550752 -407.65251 0 Loop time of 0.252269 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.652123888 -407.65250591 -407.65250591 Force two-norm initial, final = 0.741004 5.48871e-07 Force max component initial, final = 0.738158 4.38867e-07 Final line search alpha, max atom move = 1 4.38867e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20255 | 0.20255 | 0.20255 | 0.0 | 80.29 Neigh | 0.0084841 | 0.0084841 | 0.0084841 | 0.0 | 3.36 Comm | 0.010244 | 0.010244 | 0.010244 | 0.0 | 4.06 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.17 Other | | 0.03047 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199555 -407.59372 -407.59372 -188.96519 -640.14705 -148.55388 221.80536 -407.59372 0 1199600 -407.59414 -407.59414 22.185335 9.4962584 28.682209 28.377539 -407.59414 0 1199700 -407.59415 -407.59415 -1.3151009 -1.4426828 -5.0895572 2.5869372 -407.59415 0 1199800 -407.59415 -407.59415 -0.83801606 -0.39475633 -2.2638257 0.14453381 -407.59415 0 1199900 -407.59415 -407.59415 -0.10438784 -0.083160629 0.03847057 -0.26847345 -407.59415 0 1200000 -407.59415 -407.59415 -0.00028267112 -0.00070299387 -0.00059387836 0.00044885886 -407.59415 0 1200100 -407.59415 -407.59415 0.00024833727 -0.00054274112 0.00018117553 0.0011065774 -407.59415 0 1200200 -407.59415 -407.59415 4.3206779e-07 1.9847405e-06 2.4798458e-06 -3.1683829e-06 -407.59415 0 1200263 -407.59415 -407.59415 6.5543991e-10 7.8171334e-10 2.0568105e-08 -1.9383498e-08 -407.59415 0 Loop time of 0.302289 on 1 procs for 708 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.593719343 -407.594154529 -407.594154529 Force two-norm initial, final = 0.599958 8.42844e-11 Force max component initial, final = 0.549384 1.76487e-11 Final line search alpha, max atom move = 1 1.76487e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24363 | 0.24363 | 0.24363 | 0.0 | 80.60 Neigh | 0.0094018 | 0.0094018 | 0.0094018 | 0.0 | 3.11 Comm | 0.012152 | 0.012152 | 0.012152 | 0.0 | 4.02 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.17 Other | | 0.03649 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 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 : 1200263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200263 -407.51367 -407.51367 -260.61033 -686.65668 -338.90879 243.73447 -407.51367 0 1200300 -407.51411 -407.51411 5.5865524 16.752907 1.9803051 -1.973555 -407.51411 0 1200400 -407.51412 -407.51412 -0.34805628 -0.92372262 -0.095571458 -0.024874774 -407.51412 0 1200500 -407.51412 -407.51412 -0.12038119 -0.066899972 0.032561601 -0.32680519 -407.51412 0 1200600 -407.51412 -407.51412 -0.16784874 0.017486451 -0.2133085 -0.30772417 -407.51412 0 1200661 -407.51412 -407.51412 -0.00099889812 0.0057756992 -0.0040730404 -0.0046993532 -407.51412 0 Loop time of 0.169117 on 1 procs for 398 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.51367061 -407.514121982 -407.514121982 Force two-norm initial, final = 0.693583 1.05135e-05 Force max component initial, final = 0.589228 4.95704e-06 Final line search alpha, max atom move = 1 4.95704e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13398 | 0.13398 | 0.13398 | 0.0 | 79.22 Neigh | 0.0078983 | 0.0078983 | 0.0078983 | 0.0 | 4.67 Comm | 0.0070472 | 0.0070472 | 0.0070472 | 0.0 | 4.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.17 Other | | 0.01986 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200661 -407.42722 -407.42722 -383.888 -852.43565 -469.98836 170.76001 -407.42722 0 1200700 -407.42754 -407.42754 -2.156291 -3.4343322 -2.1719871 -0.86255368 -407.42754 0 1200800 -407.42755 -407.42755 -1.8302589 -1.9951294 -2.3046476 -1.1909997 -407.42755 0 1200900 -407.42755 -407.42755 -0.0044174132 -0.029591844 0.14145744 -0.12511783 -407.42755 0 1201000 -407.42755 -407.42755 0.00012507414 -0.0031899051 -0.010138161 0.013703288 -407.42755 0 1201100 -407.42755 -407.42755 -0.0096872201 -0.013567774 -0.0079616948 -0.0075321917 -407.42755 0 1201200 -407.42755 -407.42755 -1.2809511e-05 1.9406299e-05 -1.3082761e-06 -5.6526554e-05 -407.42755 0 1201243 -407.42755 -407.42755 2.4544948e-06 2.0384498e-06 -9.2060906e-07 6.2456435e-06 -407.42755 0 Loop time of 0.248391 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.427219629 -407.427547784 -407.427547784 Force two-norm initial, final = 0.849407 1.2007e-08 Force max component initial, final = 0.731362 5.35595e-09 Final line search alpha, max atom move = 1 5.35595e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.201 | 0.201 | 0.201 | 0.0 | 80.92 Neigh | 0.007899 | 0.007899 | 0.007899 | 0.0 | 3.18 Comm | 0.0098243 | 0.0098243 | 0.0098243 | 0.0 | 3.96 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.18 Other | | 0.02916 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201243 -407.34468 -407.34468 -392.56767 -876.30227 -463.11969 161.71894 -407.34468 0 1201300 -407.34497 -407.34497 2.3404639 1.9275612 1.8741208 3.2197096 -407.34497 0 1201400 -407.34497 -407.34497 -0.1741159 0.034320918 -0.34760637 -0.20906224 -407.34497 0 1201500 -407.34497 -407.34497 -0.0003062226 -0.00028069996 0.00335732 -0.0039952879 -407.34497 0 1201600 -407.34497 -407.34497 1.1235158e-06 -6.7469993e-06 -1.4377931e-05 2.4495478e-05 -407.34497 0 1201700 -407.34497 -407.34497 -9.8034326e-09 -1.7603263e-08 -1.1642055e-08 -1.6498022e-10 -407.34497 0 1201800 -407.34497 -407.34497 -1.3126914e-09 -3.8803073e-09 7.0609066e-09 -7.1186734e-09 -407.34497 0 1201848 -407.34497 -407.34497 4.8889951e-10 1.4183181e-10 2.9136694e-10 1.0334998e-09 -407.34497 0 Loop time of 0.256113 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.344675127 -407.344969324 -407.344969324 Force two-norm initial, final = 0.862512 1.91779e-12 Force max component initial, final = 0.751648 8.86055e-13 Final line search alpha, max atom move = 1 8.86055e-13 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2056 | 0.2056 | 0.2056 | 0.0 | 80.28 Neigh | 0.0093632 | 0.0093632 | 0.0093632 | 0.0 | 3.66 Comm | 0.010284 | 0.010284 | 0.010284 | 0.0 | 4.02 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.17 Other | | 0.03035 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 1201848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201848 -407.27037 -407.27037 -307.61833 -746.55617 -371.27034 194.97153 -407.27037 0 1201900 -407.27066 -407.27066 -1.1540316 -2.1749512 -1.438509 0.15136529 -407.27066 0 1202000 -407.27066 -407.27066 -0.015158337 0.9050565 -1.4791932 0.52866168 -407.27066 0 1202100 -407.27066 -407.27066 0.0033723469 0.019543717 -0.015712594 0.0062859185 -407.27066 0 1202200 -407.27066 -407.27066 -0.0018921311 -0.0039205955 -0.013857708 0.01210191 -407.27066 0 1202271 -407.27066 -407.27066 6.3644964e-05 -0.00011775083 7.6194325e-05 0.00023249139 -407.27066 0 Loop time of 0.186146 on 1 procs for 423 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 = -407.270369151 -407.270662995 -407.270662995 Force two-norm initial, final = 0.73614 1.03646e-06 Force max component initial, final = 0.640194 2.52033e-07 Final line search alpha, max atom move = 1 2.52033e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1466 | 0.1466 | 0.1466 | 0.0 | 78.75 Neigh | 0.0098922 | 0.0098922 | 0.0098922 | 0.0 | 5.31 Comm | 0.0076132 | 0.0076132 | 0.0076132 | 0.0 | 4.09 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.16 Other | | 0.02168 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202271 -407.20734 -407.20734 -219.92899 -591.55734 -275.17902 206.94938 -407.20734 0 1202300 -407.20759 -407.20759 25.162325 42.963973 35.153408 -2.6304066 -407.20759 0 1202400 -407.2076 -407.2076 -2.3728116 0.090657108 -5.188597 -2.0204948 -407.2076 0 1202500 -407.2076 -407.2076 -0.069563443 -0.21042744 -0.10705346 0.10879057 -407.2076 0 1202600 -407.2076 -407.2076 0.00028564451 -0.011904586 -0.0011248925 0.013886412 -407.2076 0 1202700 -407.2076 -407.2076 -4.4300223e-07 -1.7455837e-06 4.2150538e-06 -3.7984768e-06 -407.2076 0 1202709 -407.2076 -407.2076 5.2205161e-08 4.3204635e-06 -6.5896214e-06 2.4257734e-06 -407.2076 0 Loop time of 0.19202 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.207337428 -407.207603958 -407.207603958 Force two-norm initial, final = 0.589453 3.64668e-08 Force max component initial, final = 0.507181 8.731e-09 Final line search alpha, max atom move = 1 8.731e-09 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15514 | 0.15514 | 0.15514 | 0.0 | 80.80 Neigh | 0.0059197 | 0.0059197 | 0.0059197 | 0.0 | 3.08 Comm | 0.0075719 | 0.0075719 | 0.0075719 | 0.0 | 3.94 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.04 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.16 Other | | 0.02301 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1202709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202709 -407.15884 -407.15884 -129.40926 -412.51559 -177.80921 202.09703 -407.15884 0 1202800 -407.15906 -407.15906 -3.2545773 2.7541348 -9.4416002 -3.0762664 -407.15906 0 1202900 -407.15906 -407.15906 0.075184426 0.34621859 -0.14348747 0.022822164 -407.15906 0 1203000 -407.15906 -407.15906 0.084620115 0.1621031 0.32910264 -0.23734539 -407.15906 0 1203100 -407.15906 -407.15906 0.13079787 0.08916877 0.18578346 0.11744139 -407.15906 0 1203200 -407.15906 -407.15906 0.00017624613 -0.0023590865 0.0046358398 -0.0017480149 -407.15906 0 1203289 -407.15906 -407.15906 -1.1144726e-06 3.1040205e-06 -1.7163792e-05 1.0716353e-05 -407.15906 0 Loop time of 0.258593 on 1 procs for 580 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.158839643 -407.159059253 -407.159059253 Force two-norm initial, final = 0.425729 3.08305e-08 Force max component initial, final = 0.353632 1.47132e-08 Final line search alpha, max atom move = 1 1.47132e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20702 | 0.20702 | 0.20702 | 0.0 | 80.06 Neigh | 0.0097198 | 0.0097198 | 0.0097198 | 0.0 | 3.76 Comm | 0.010393 | 0.010393 | 0.010393 | 0.0 | 4.02 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.16 Other | | 0.03096 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203289 -407.12802 -407.12802 -55.272256 -232.03644 -95.283288 161.50296 -407.12802 0 1203300 -407.12813 -407.12813 4.7885574 21.842929 -22.318862 14.841605 -407.12813 0 1203400 -407.12816 -407.12816 0.3055505 -0.094222368 0.13260611 0.87826774 -407.12816 0 1203500 -407.12816 -407.12816 0.097163513 0.57385393 -1.0430704 0.76070697 -407.12816 0 1203600 -407.12816 -407.12816 -0.052626135 -0.001717816 -0.52090423 0.36474364 -407.12816 0 1203700 -407.12816 -407.12816 0.0020423971 0.0072276675 0.0024754096 -0.0035758857 -407.12816 0 1203761 -407.12816 -407.12816 0.0029727017 -0.0067813979 0.0041437099 0.011555793 -407.12816 0 Loop time of 0.198997 on 1 procs for 472 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.128023212 -407.128158225 -407.128158225 Force two-norm initial, final = 0.259551 1.20524e-05 Force max component initial, final = 0.198902 9.90452e-06 Final line search alpha, max atom move = 1 9.90452e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16048 | 0.16048 | 0.16048 | 0.0 | 80.65 Neigh | 0.0064163 | 0.0064163 | 0.0064163 | 0.0 | 3.22 Comm | 0.0079839 | 0.0079839 | 0.0079839 | 0.0 | 4.01 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.16 Other | | 0.02372 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203761 -407.11663 -407.11663 -12.132229 -76.587092 -31.227255 71.41766 -407.11663 0 1203800 -407.11668 -407.11668 -2.7800386 -4.072676 -1.3607816 -2.9066581 -407.11668 0 1203900 -407.11668 -407.11668 1.3240456 1.2212676 2.3272083 0.42366107 -407.11668 0 1204000 -407.11668 -407.11668 -0.16249431 -0.23319202 -0.43437141 0.18008049 -407.11668 0 1204100 -407.11668 -407.11668 0.032192168 0.016239482 0.075468801 0.0048682227 -407.11668 0 1204105 -407.11668 -407.11668 -0.008336812 -0.0069676951 -0.0084989198 -0.009543821 -407.11668 0 Loop time of 0.144238 on 1 procs for 344 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.116634636 -407.116679919 -407.116679919 Force two-norm initial, final = 0.0973298 1.53964e-05 Force max component initial, final = 0.0656496 8.18054e-06 Final line search alpha, max atom move = 1 8.18054e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11657 | 0.11657 | 0.11657 | 0.0 | 80.81 Neigh | 0.00442 | 0.00442 | 0.00442 | 0.0 | 3.06 Comm | 0.0057609 | 0.0057609 | 0.0057609 | 0.0 | 3.99 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.04 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.17 Other | | 0.01719 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9343 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9343 Ave neighs/atom = 80.5431 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 : 1204105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204105 -407.12494 -407.12494 11.828429 55.284192 23.483942 -43.282846 -407.12494 0 1204200 -407.12496 -407.12496 -1.8657865 -1.4774592 -1.5291924 -2.5907078 -407.12496 0 1204300 -407.12496 -407.12496 -1.0949337 -1.5645758 0.41057525 -2.1308006 -407.12496 0 1204400 -407.12496 -407.12496 0.025592053 0.14033199 0.0088302756 -0.072386103 -407.12496 0 1204479 -407.12496 -407.12496 -0.0001390453 0.0004694919 -0.00029995654 -0.00058667125 -407.12496 0 Loop time of 0.159212 on 1 procs for 374 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.124935287 -407.124964179 -407.124964179 Force two-norm initial, final = 0.0671093 8.04897e-06 Force max component initial, final = 0.047389 1.82585e-06 Final line search alpha, max atom move = 1 1.82585e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12958 | 0.12958 | 0.12958 | 0.0 | 81.39 Neigh | 0.0039711 | 0.0039711 | 0.0039711 | 0.0 | 2.49 Comm | 0.0063329 | 0.0063329 | 0.0063329 | 0.0 | 3.98 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.03 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.18 Other | | 0.019 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 1204479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204479 -407.15266 -407.15266 51.278285 202.99965 83.500704 -132.6655 -407.15266 0 1204500 -407.15276 -407.15276 -3.5009587 -2.9977908 -3.6549246 -3.8501608 -407.15276 0 1204600 -407.15277 -407.15277 1.8156917 2.1965206 2.1902091 1.0603454 -407.15277 0 1204700 -407.15277 -407.15277 0.14948702 0.20961847 -0.16883271 0.40767529 -407.15277 0 1204800 -407.15277 -407.15277 0.12788764 0.15453972 0.18291673 0.046206469 -407.15277 0 1204900 -407.15277 -407.15277 -0.04078205 -0.023726315 -0.055452888 -0.043166946 -407.15277 0 1205000 -407.15277 -407.15277 -0.014493055 0.045534973 -0.071228987 -0.01778515 -407.15277 0 1205079 -407.15277 -407.15277 0.010314455 0.02088069 -0.0030765181 0.013139192 -407.15277 0 Loop time of 0.250803 on 1 procs for 600 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.152664291 -407.152767205 -407.152767205 Force two-norm initial, final = 0.223501 2.23363e-05 Force max component initial, final = 0.174009 1.78975e-05 Final line search alpha, max atom move = 1 1.78975e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2056 | 0.2056 | 0.2056 | 0.0 | 81.98 Neigh | 0.004926 | 0.004926 | 0.004926 | 0.0 | 1.96 Comm | 0.0098376 | 0.0098376 | 0.0098376 | 0.0 | 3.92 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.18 Other | | 0.02991 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205079 -407.19835 -407.19835 123.10555 376.61023 162.312 -169.60557 -407.19835 0 1205100 -407.19851 -407.19851 -32.844112 -47.613361 -68.391295 17.472319 -407.19851 0 1205200 -407.19853 -407.19853 1.0484246 -0.66481886 0.16615277 3.6439398 -407.19853 0 1205300 -407.19853 -407.19853 0.14245784 0.40451731 -0.058810625 0.08166684 -407.19853 0 1205400 -407.19853 -407.19853 0.25713482 0.43274432 0.040516807 0.29814335 -407.19853 0 1205500 -407.19853 -407.19853 -0.011602423 -0.035315726 0.0068622724 -0.0063538167 -407.19853 0 1205588 -407.19853 -407.19853 7.3233679e-07 5.3936594e-05 0.00021024026 -0.00026197984 -407.19853 0 Loop time of 0.217555 on 1 procs for 509 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.198350835 -407.198528739 -407.198528739 Force two-norm initial, final = 0.38381 3.00277e-07 Force max component initial, final = 0.322833 2.24612e-07 Final line search alpha, max atom move = 1 2.24612e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17534 | 0.17534 | 0.17534 | 0.0 | 80.60 Neigh | 0.0074289 | 0.0074289 | 0.0074289 | 0.0 | 3.41 Comm | 0.0086241 | 0.0086241 | 0.0086241 | 0.0 | 3.96 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.18 Other | | 0.0257 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 30 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 : 1205588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205588 -407.25903 -407.25903 218.8389 558.59994 259.82295 -161.9062 -407.25903 0 1205600 -407.25921 -407.25921 -12.625976 -39.85522 -15.739114 17.716406 -407.25921 0 1205700 -407.25924 -407.25924 0.69322497 0.97273876 0.49921314 0.60772301 -407.25924 0 1205800 -407.25924 -407.25924 -0.074671795 0.035220662 -0.098749229 -0.16048682 -407.25924 0 1205900 -407.25924 -407.25924 -0.063902296 -0.071748768 -0.0099574036 -0.11000072 -407.25924 0 1206000 -407.25924 -407.25924 -0.001291153 -0.0014720145 -0.0011582314 -0.0012432131 -407.25924 0 1206100 -407.25924 -407.25924 -6.3156376e-05 -0.00029415128 -0.00015528117 0.00025996332 -407.25924 0 1206200 -407.25924 -407.25924 -5.4787425e-08 -1.4645244e-07 1.6163476e-07 -1.7954459e-07 -407.25924 0 1206300 -407.25924 -407.25924 -1.0122866e-08 -2.7114299e-09 -3.688803e-09 -2.3968366e-08 -407.25924 0 1206400 -407.25924 -407.25924 -3.3897722e-09 -1.2471727e-08 -3.6917166e-09 5.9941269e-09 -407.25924 0 1206430 -407.25924 -407.25924 1.3173399e-09 2.0275119e-09 5.1744504e-10 1.4070627e-09 -407.25924 0 Loop time of 0.353307 on 1 procs for 842 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.259028449 -407.25923756 -407.25923756 Force two-norm initial, final = 0.548451 2.51069e-12 Force max component initial, final = 0.478866 1.7379e-12 Final line search alpha, max atom move = 1 1.7379e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28926 | 0.28926 | 0.28926 | 0.0 | 81.87 Neigh | 0.0073676 | 0.0073676 | 0.0073676 | 0.0 | 2.09 Comm | 0.013885 | 0.013885 | 0.013885 | 0.0 | 3.93 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.17 Other | | 0.04209 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 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 : 1206430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206430 -407.33137 -407.33137 309.10186 716.94314 356.62211 -146.25966 -407.33137 0 1206500 -407.33161 -407.33161 -3.5244821 -1.5804385 -5.050199 -3.9428087 -407.33161 0 1206600 -407.33161 -407.33161 0.58003921 0.3188039 0.73539317 0.68592058 -407.33161 0 1206700 -407.33161 -407.33161 -0.3384669 -0.49253743 -0.39668505 -0.12617823 -407.33161 0 1206800 -407.33161 -407.33161 -0.00014272216 0.063353635 0.034876123 -0.098657924 -407.33161 0 1206900 -407.33161 -407.33161 0.019216625 0.024600434 0.011676858 0.021372581 -407.33161 0 1207000 -407.33161 -407.33161 0.00010066429 -4.9255553e-05 8.896859e-05 0.00026227982 -407.33161 0 1207100 -407.33161 -407.33161 -5.9986565e-05 -8.9297381e-05 -0.0001121336 2.147128e-05 -407.33161 0 1207125 -407.33161 -407.33161 -0.00031604978 -0.0004239975 -0.00060246831 7.8316477e-05 -407.33161 0 Loop time of 0.295635 on 1 procs for 695 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.331374276 -407.331606656 -407.331606656 Force two-norm initial, final = 0.699509 6.40022e-07 Force max component initial, final = 0.61469 5.16618e-07 Final line search alpha, max atom move = 1 5.16618e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24145 | 0.24145 | 0.24145 | 0.0 | 81.67 Neigh | 0.0066459 | 0.0066459 | 0.0066459 | 0.0 | 2.25 Comm | 0.011688 | 0.011688 | 0.011688 | 0.0 | 3.95 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.17 Other | | 0.03526 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207125 -407.41243 -407.41243 396.40574 853.76314 451.52811 -116.07402 -407.41243 0 1207200 -407.41267 -407.41267 -0.56872885 1.1010467 -1.8990239 -0.90820933 -407.41267 0 1207300 -407.41267 -407.41267 0.10134756 0.35584042 0.050089667 -0.10188742 -407.41267 0 1207400 -407.41267 -407.41267 0.031637645 0.096178595 0.024637162 -0.025902822 -407.41267 0 1207500 -407.41267 -407.41267 -0.0053478991 0.019867493 -0.040105222 0.0041940308 -407.41267 0 1207600 -407.41267 -407.41267 0.0005655757 0.00072365483 0.00027436696 0.0006987053 -407.41267 0 1207637 -407.41267 -407.41267 6.1409367e-05 7.9294029e-05 3.4627776e-05 7.0306295e-05 -407.41267 0 Loop time of 0.233843 on 1 procs for 512 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.412432133 -407.412672682 -407.412672682 Force two-norm initial, final = 0.83509 9.86268e-08 Force max component initial, final = 0.732143 6.79902e-08 Final line search alpha, max atom move = 1 6.79902e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19187 | 0.19187 | 0.19187 | 0.0 | 82.05 Neigh | 0.0037255 | 0.0037255 | 0.0037255 | 0.0 | 1.59 Comm | 0.0090868 | 0.0090868 | 0.0090868 | 0.0 | 3.89 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.17 Other | | 0.02869 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 15 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 : 1207637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207637 -407.49842 -407.49842 388.43526 841.14327 468.16416 -144.00165 -407.49842 0 1207700 -407.4987 -407.4987 -0.96541577 -5.5991055 -0.62754594 3.3304042 -407.4987 0 1207800 -407.49871 -407.49871 -0.35268692 0.11094225 -1.1605657 -0.0084372649 -407.49871 0 1207900 -407.49871 -407.49871 -0.097140058 -0.1124699 -0.0027239726 -0.1762263 -407.49871 0 1208000 -407.49871 -407.49871 0.013761134 0.21534073 0.020786395 -0.19484372 -407.49871 0 1208100 -407.49871 -407.49871 -0.0040970767 -0.013374219 0.0060024962 -0.0049195074 -407.49871 0 1208200 -407.49871 -407.49871 -2.815227e-06 -4.7049695e-06 8.5547676e-07 -4.5961882e-06 -407.49871 0 1208295 -407.49871 -407.49871 3.9937463e-07 -2.8643152e-07 -4.1364549e-08 1.52592e-06 -407.49871 0 Loop time of 0.263981 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.498423643 -407.498705396 -407.498705396 Force two-norm initial, final = 0.836142 1.46865e-09 Force max component initial, final = 0.721513 1.30952e-09 Final line search alpha, max atom move = 1 1.30952e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21698 | 0.21698 | 0.21698 | 0.0 | 82.19 Neigh | 0.0029018 | 0.0029018 | 0.0029018 | 0.0 | 1.10 Comm | 0.010604 | 0.010604 | 0.010604 | 0.0 | 4.02 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.04 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.19 Other | | 0.0329 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 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 : 1208295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208295 -407.57999 -407.57999 267.52373 676.05436 365.51118 -238.99435 -407.57999 0 1208300 -407.58017 -407.58017 89.858299 -17.714955 337.89066 -50.600806 -407.58017 0 1208400 -407.58039 -407.58039 -0.027271807 -4.6181736 3.7658331 0.77052513 -407.58039 0 1208500 -407.58039 -407.58039 3.6591194 4.0901561 3.5682258 3.3189765 -407.58039 0 1208600 -407.58039 -407.58039 0.10986745 0.11247984 0.20700524 0.010117279 -407.58039 0 1208700 -407.58039 -407.58039 -0.0028549063 -0.066554481 0.038971637 0.019018125 -407.58039 0 1208800 -407.58039 -407.58039 7.9113147e-05 3.1087244e-05 7.1762623e-05 0.00013448957 -407.58039 0 1208900 -407.58039 -407.58039 -4.392158e-07 5.8021704e-06 2.7843321e-06 -9.9041499e-06 -407.58039 0 1209000 -407.58039 -407.58039 -3.2187442e-08 -3.29211e-08 -1.7192749e-08 -4.6448478e-08 -407.58039 0 1209087 -407.58039 -407.58039 -2.4422653e-09 -2.2023133e-09 -5.9871797e-09 8.6269711e-10 -407.58039 0 Loop time of 0.331807 on 1 procs for 792 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.579985575 -407.580392635 -407.580392635 Force two-norm initial, final = 0.693972 5.96725e-12 Force max component initial, final = 0.580058 5.13766e-12 Final line search alpha, max atom move = 1 5.13766e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26549 | 0.26549 | 0.26549 | 0.0 | 80.01 Neigh | 0.011626 | 0.011626 | 0.011626 | 0.0 | 3.50 Comm | 0.013696 | 0.013696 | 0.013696 | 0.0 | 4.13 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.03 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.17 Other | | 0.04033 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209087 -407.64237 -407.64237 167.14569 592.67536 189.4225 -280.66078 -407.64237 0 1209100 -407.64275 -407.64275 -14.355861 9.7018108 -35.003255 -17.766137 -407.64275 0 1209200 -407.64283 -407.64283 1.44111 0.8024267 2.1596244 1.3612789 -407.64283 0 1209300 -407.64283 -407.64283 -0.019076484 -0.20810338 0.070737205 0.080136725 -407.64283 0 1209400 -407.64283 -407.64283 -0.00023499342 0.003321801 -0.014744632 0.01071785 -407.64283 0 1209500 -407.64283 -407.64283 4.0360326e-06 0.0001857726 -0.00016301355 -1.0650949e-05 -407.64283 0 1209539 -407.64283 -407.64283 -3.7248865e-06 6.7536028e-06 -9.7978443e-07 -1.6948478e-05 -407.64283 0 Loop time of 0.191755 on 1 procs for 452 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.642373611 -407.642833059 -407.642833059 Force two-norm initial, final = 0.590525 1.62727e-08 Force max component initial, final = 0.508615 1.45493e-08 Final line search alpha, max atom move = 1 1.45493e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15056 | 0.15056 | 0.15056 | 0.0 | 78.52 Neigh | 0.010226 | 0.010226 | 0.010226 | 0.0 | 5.33 Comm | 0.0079906 | 0.0079906 | 0.0079906 | 0.0 | 4.17 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.15 Other | | 0.02262 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 1209539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209539 -407.67542 -407.67542 244.6586 810.07667 62.771571 -138.87243 -407.67542 0 1209600 -407.67577 -407.67577 10.962632 20.310234 8.8970319 3.6806307 -407.67577 0 1209700 -407.67577 -407.67577 -0.42158014 2.1565614 -2.8414324 -0.57986942 -407.67577 0 1209800 -407.67577 -407.67577 0.22118002 0.48810767 1.5400787 -1.3646463 -407.67577 0 1209900 -407.67577 -407.67577 -0.14180854 -0.15537057 0.22206595 -0.49212099 -407.67577 0 1209935 -407.67577 -407.67577 0.00095179942 -0.016967096 -0.0010528332 0.020875327 -407.67577 0 Loop time of 0.168744 on 1 procs for 396 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.675417538 -407.675773811 -407.675773811 Force two-norm initial, final = 0.709428 4.28049e-05 Force max component initial, final = 0.695261 1.79224e-05 Final line search alpha, max atom move = 1 1.79224e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13409 | 0.13409 | 0.13409 | 0.0 | 79.46 Neigh | 0.0073531 | 0.0073531 | 0.0073531 | 0.0 | 4.36 Comm | 0.006954 | 0.006954 | 0.006954 | 0.0 | 4.12 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.16 Other | | 0.02003 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 1209935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209935 -407.6808 -407.6808 313.85835 894.90785 25.668189 20.999021 -407.6808 0 1210000 -407.68103 -407.68103 3.0011551 -2.6761115 5.2285329 6.451044 -407.68103 0 1210100 -407.68103 -407.68103 -0.27542905 -0.44060933 0.32181473 -0.70749255 -407.68103 0 1210200 -407.68103 -407.68103 0.08333033 -0.049774977 0.23596905 0.063796916 -407.68103 0 1210300 -407.68103 -407.68103 -5.3226516e-05 0.00016853461 -0.00035432338 2.610922e-05 -407.68103 0 1210400 -407.68103 -407.68103 -4.1142377e-07 -2.3023972e-06 1.4108586e-06 -3.4273273e-07 -407.68103 0 1210450 -407.68103 -407.68103 2.5684857e-07 2.6013022e-07 3.3755354e-07 1.7286194e-07 -407.68103 0 Loop time of 0.221161 on 1 procs for 515 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.68079717 -407.681030289 -407.681030289 Force two-norm initial, final = 0.769019 4.02278e-10 Force max component initial, final = 0.768193 2.89877e-10 Final line search alpha, max atom move = 1 2.89877e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17963 | 0.17963 | 0.17963 | 0.0 | 81.22 Neigh | 0.0049515 | 0.0049515 | 0.0049515 | 0.0 | 2.24 Comm | 0.0088615 | 0.0088615 | 0.0088615 | 0.0 | 4.01 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.17 Other | | 0.02724 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1210450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210450 -407.67592 -407.67592 188.45543 523.31677 22.911535 19.137979 -407.67592 0 1210500 -407.67605 -407.67605 -1.1748056 1.8031564 -4.7268061 -0.60076702 -407.67605 0 1210600 -407.67606 -407.67606 -0.20361495 -0.92557987 0.095793315 0.2189417 -407.67606 0 1210700 -407.67606 -407.67606 -0.61963877 -0.68116015 -0.45354803 -0.72420812 -407.67606 0 1210800 -407.67606 -407.67606 -0.006523809 -0.011241367 -0.0090551716 0.0007251113 -407.67606 0 1210900 -407.67606 -407.67606 -0.00010395569 -0.00026931856 -0.00017879232 0.0001362438 -407.67606 0 1210989 -407.67606 -407.67606 4.3076344e-08 1.959088e-07 1.8744839e-07 -2.5412816e-07 -407.67606 0 Loop time of 0.233154 on 1 procs for 539 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.675923153 -407.676056994 -407.676056994 Force two-norm initial, final = 0.450869 4.27473e-10 Force max component initial, final = 0.449321 2.1824e-10 Final line search alpha, max atom move = 1 2.1824e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18597 | 0.18597 | 0.18597 | 0.0 | 79.76 Neigh | 0.0094123 | 0.0094123 | 0.0094123 | 0.0 | 4.04 Comm | 0.0095506 | 0.0095506 | 0.0095506 | 0.0 | 4.10 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.03 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.18 Other | | 0.02773 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1210989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210989 -407.6808 -407.6808 -72.33327 -152.5798 46.979012 -111.39902 -407.6808 0 1211000 -407.68087 -407.68087 -12.106364 -34.07275 -13.440857 11.194515 -407.68087 0 1211100 -407.6809 -407.6809 -0.1448164 0.068346186 -0.77306685 0.27027145 -407.6809 0 1211200 -407.68091 -407.68091 -2.6074846 -6.1718786 3.4615513 -5.1121267 -407.68091 0 1211300 -407.68091 -407.68091 -0.0049699792 -0.019640219 0.015586246 -0.010855965 -407.68091 0 1211393 -407.68091 -407.68091 1.6499333e-05 0.00027822115 -3.0977491e-05 -0.00019774566 -407.68091 0 Loop time of 0.1771 on 1 procs for 404 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.680801344 -407.680906625 -407.680906625 Force two-norm initial, final = 0.169642 6.30124e-07 Force max component initial, final = 0.131025 2.38919e-07 Final line search alpha, max atom move = 1 2.38919e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14203 | 0.14203 | 0.14203 | 0.0 | 80.20 Neigh | 0.0058317 | 0.0058317 | 0.0058317 | 0.0 | 3.29 Comm | 0.0073466 | 0.0073466 | 0.0073466 | 0.0 | 4.15 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.18 Other | | 0.02153 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 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 : 1211393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211393 -407.69071 -407.69071 -315.67778 -797.38525 72.13143 -221.77952 -407.69071 0 1211400 -407.69096 -407.69096 186.87174 115.70248 283.10407 161.80867 -407.69096 0 1211500 -407.69107 -407.69107 -3.6531051 -8.3487524 -1.9247163 -0.68584644 -407.69107 0 1211600 -407.69107 -407.69107 0.51484122 0.61982978 0.29869951 0.62599437 -407.69107 0 1211700 -407.69107 -407.69107 0.2044264 -0.16895505 0.42860548 0.35362878 -407.69107 0 1211800 -407.69107 -407.69107 -0.35241236 0.16726994 -0.62224087 -0.60226614 -407.69107 0 1211900 -407.69107 -407.69107 7.6371405e-05 -0.0026197472 0.0018777294 0.00097113205 -407.69107 0 1212000 -407.69107 -407.69107 7.3650511e-07 7.6110066e-07 6.8279199e-07 7.6562267e-07 -407.69107 0 1212100 -407.69107 -407.69107 -1.9045248e-09 -2.7671184e-09 -4.6851275e-09 1.7386715e-09 -407.69107 0 1212200 -407.69107 -407.69107 -2.0777331e-09 -1.3226874e-09 -2.6976956e-09 -2.2128165e-09 -407.69107 0 1212290 -407.69107 -407.69107 -2.0618042e-10 9.6653837e-10 3.209313e-09 -4.7943926e-09 -407.69107 0 Loop time of 0.385252 on 1 procs for 897 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.690712363 -407.691073876 -407.691073876 Force two-norm initial, final = 0.714845 5.11828e-12 Force max component initial, final = 0.684692 4.11585e-12 Final line search alpha, max atom move = 1 4.11585e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30806 | 0.30806 | 0.30806 | 0.0 | 79.96 Neigh | 0.013637 | 0.013637 | 0.013637 | 0.0 | 3.54 Comm | 0.015708 | 0.015708 | 0.015708 | 0.0 | 4.08 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.19 Other | | 0.04697 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212290 -407.684 -407.684 -318.62422 -950.2966 94.681347 -100.2574 -407.684 0 1212300 -407.68435 -407.68435 -5.1712634 -2.7484746 -17.412165 4.6468497 -407.68435 0 1212400 -407.6844 -407.6844 -6.9708568 -6.083829 -10.873189 -3.9555526 -407.6844 0 1212500 -407.6844 -407.6844 0.1160934 0.73285453 0.16468588 -0.5492602 -407.6844 0 1212600 -407.6844 -407.6844 0.26708419 0.28845635 0.077142201 0.43565401 -407.6844 0 1212700 -407.6844 -407.6844 0.016650569 0.016506662 -0.090679565 0.12412461 -407.6844 0 1212800 -407.6844 -407.6844 0.016879456 0.030749184 -0.0077041031 0.027593288 -407.6844 0 1212842 -407.6844 -407.6844 0.00046844974 0.0049126266 -0.00092203477 -0.0025852426 -407.6844 0 Loop time of 0.220902 on 1 procs for 552 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.683999054 -407.684402809 -407.684402809 Force two-norm initial, final = 0.825663 4.94655e-06 Force max component initial, final = 0.815794 4.21874e-06 Final line search alpha, max atom move = 1 4.21874e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17301 | 0.17301 | 0.17301 | 0.0 | 78.32 Neigh | 0.010134 | 0.010134 | 0.010134 | 0.0 | 4.59 Comm | 0.0096607 | 0.0096607 | 0.0096607 | 0.0 | 4.37 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.17 Other | | 0.02764 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212842 -407.6482 -407.6482 -138.26382 -664.77584 72.042589 177.94178 -407.6482 0 1212900 -407.64869 -407.64869 2.6186635 -1.4590647 7.3682553 1.9467999 -407.64869 0 1213000 -407.6487 -407.6487 0.23286021 0.22602419 0.52536073 -0.052804295 -407.6487 0 1213100 -407.6487 -407.6487 -0.75524254 -0.039915545 -1.164795 -1.061017 -407.6487 0 1213200 -407.6487 -407.6487 -0.0076358405 0.081488517 -0.096424093 -0.0079719461 -407.6487 0 1213300 -407.6487 -407.6487 0.0068015556 0.018413345 0.002657874 -0.00066655262 -407.6487 0 1213400 -407.6487 -407.6487 -0.0001428977 -5.4232683e-05 -0.00024304777 -0.00013141264 -407.6487 0 1213500 -407.6487 -407.6487 9.6973855e-08 -6.1062113e-07 1.124717e-06 -2.2317431e-07 -407.6487 0 1213512 -407.6487 -407.6487 -2.2383224e-06 -2.9723962e-06 -2.2555408e-06 -1.4870301e-06 -407.6487 0 Loop time of 0.260358 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.648198669 -407.64870077 -407.64870077 Force two-norm initial, final = 0.598946 3.67067e-09 Force max component initial, final = 0.570563 2.55206e-09 Final line search alpha, max atom move = 1 2.55206e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20631 | 0.20631 | 0.20631 | 0.0 | 79.24 Neigh | 0.0087469 | 0.0087469 | 0.0087469 | 0.0 | 3.36 Comm | 0.0113 | 0.0113 | 0.0113 | 0.0 | 4.34 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.20 Other | | 0.03341 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213512 -407.68683 -407.68683 13.764616 -218.14409 485.32558 -225.88764 -407.68683 0 1213600 -407.68716 -407.68716 2.0152111 1.5748091 1.7838285 2.6869959 -407.68716 0 1213700 -407.68716 -407.68716 -0.28290478 0.34558941 -0.40287797 -0.79142579 -407.68716 0 1213800 -407.68716 -407.68716 -0.00051656869 0.00086798301 -0.0013659906 -0.0010516985 -407.68716 0 1213871 -407.68716 -407.68716 -0.0087725424 -0.0095032238 -0.0089215732 -0.0078928302 -407.68716 0 Loop time of 0.151822 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.686828223 -407.687158052 -407.687158052 Force two-norm initial, final = 0.499289 1.30966e-05 Force max component initial, final = 0.416513 8.15748e-06 Final line search alpha, max atom move = 1 8.15748e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11611 | 0.11611 | 0.11611 | 0.0 | 76.48 Neigh | 0.0091882 | 0.0091882 | 0.0091882 | 0.0 | 6.05 Comm | 0.0067871 | 0.0067871 | 0.0067871 | 0.0 | 4.47 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.17 Other | | 0.01942 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213871 -407.63461 -407.63461 82.237542 -338.51888 164.20631 421.0252 -407.63461 0 1213900 -407.63561 -407.63561 29.364964 65.070147 6.1205797 16.904166 -407.63561 0 1214000 -407.63568 -407.63568 -5.5714362 -8.319592 -0.63593072 -7.7587859 -407.63568 0 1214100 -407.63568 -407.63568 -1.0794452 -0.46182243 -2.0173451 -0.75916804 -407.63568 0 1214200 -407.63568 -407.63568 -0.3183927 -0.49781183 -0.29088212 -0.16648414 -407.63568 0 1214300 -407.63568 -407.63568 -0.030484898 -0.02234773 -0.038192705 -0.030914259 -407.63568 0 1214400 -407.63568 -407.63568 -0.0018183903 -0.0039385019 -0.00051523718 -0.001001432 -407.63568 0 1214500 -407.63568 -407.63568 -0.00095521137 -0.0019892939 0.00033774697 -0.0012140872 -407.63568 0 1214600 -407.63568 -407.63568 -4.7444068e-05 -4.4167909e-05 -4.1125241e-05 -5.7039052e-05 -407.63568 0 1214700 -407.63568 -407.63568 3.5856273e-09 -4.9935854e-08 9.8531669e-08 -3.7838933e-08 -407.63568 0 1214783 -407.63568 -407.63568 -6.5485949e-09 -5.7458135e-09 -8.4324878e-09 -5.4674835e-09 -407.63568 0 Loop time of 0.381086 on 1 procs for 912 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.634606555 -407.635679404 -407.635679404 Force two-norm initial, final = 0.500283 1.04758e-11 Force max component initial, final = 0.361334 7.23629e-12 Final line search alpha, max atom move = 1 7.23629e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29648 | 0.29648 | 0.29648 | 0.0 | 77.80 Neigh | 0.016924 | 0.016924 | 0.016924 | 0.0 | 4.44 Comm | 0.016743 | 0.016743 | 0.016743 | 0.0 | 4.39 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.19 Other | | 0.0501 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214783 -407.5654 -407.5654 -79.12934 -429.57314 -149.94165 342.12677 -407.5654 0 1214800 -407.56606 -407.56606 -26.842252 -39.554247 -12.087768 -28.884741 -407.56606 0 1214900 -407.56616 -407.56616 2.0447963 3.2334313 1.8079796 1.092978 -407.56616 0 1215000 -407.56617 -407.56617 -2.4974802 -3.770349 -1.5676415 -2.15445 -407.56617 0 1215100 -407.56617 -407.56617 0.3152921 0.44753033 -0.10818013 0.60652609 -407.56617 0 1215200 -407.56617 -407.56617 0.08335624 -0.11508277 0.026456874 0.33869461 -407.56617 0 1215300 -407.56617 -407.56617 0.033488626 0.093145898 -0.001943841 0.0092638196 -407.56617 0 1215400 -407.56617 -407.56617 -0.04005929 -0.13229964 -0.10405285 0.11617462 -407.56617 0 1215500 -407.56617 -407.56617 -0.031287903 -0.15824636 -0.059827247 0.1242099 -407.56617 0 1215582 -407.56617 -407.56617 0.0029507083 0.012956495 -0.0023683274 -0.0017360432 -407.56617 0 Loop time of 0.333576 on 1 procs for 799 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.565395113 -407.566165906 -407.566165906 Force two-norm initial, final = 0.499684 1.2388e-05 Force max component initial, final = 0.368705 1.11231e-05 Final line search alpha, max atom move = 1 1.11231e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26348 | 0.26348 | 0.26348 | 0.0 | 78.99 Neigh | 0.012058 | 0.012058 | 0.012058 | 0.0 | 3.61 Comm | 0.014377 | 0.014377 | 0.014377 | 0.0 | 4.31 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.03 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.19 Other | | 0.04293 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9395 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9395 Ave neighs/atom = 80.9914 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215582 -407.4896 -407.4896 -355.73572 -746.78136 -449.22254 128.79674 -407.4896 0 1215600 -407.48987 -407.48987 -1.4331825 5.3072546 -3.0681676 -6.5386345 -407.48987 0 1215700 -407.48989 -407.48989 1.1474473 2.4391477 3.6361864 -2.6329923 -407.48989 0 1215800 -407.4899 -407.4899 0.87830885 0.99029472 0.25239799 1.3922338 -407.4899 0 1215900 -407.4899 -407.4899 0.20635031 0.3745591 -0.054443949 0.29893578 -407.4899 0 1216000 -407.4899 -407.4899 -0.66880729 -0.50016969 -0.020734516 -1.4855177 -407.4899 0 1216100 -407.4899 -407.4899 -0.17315468 -0.069190339 -0.052112095 -0.39816161 -407.4899 0 1216200 -407.4899 -407.4899 -0.35346164 0.014191473 -0.29577065 -0.77880575 -407.4899 0 1216300 -407.4899 -407.4899 -0.0083333553 -0.1496221 -0.62739571 0.75201775 -407.4899 0 1216400 -407.4899 -407.4899 0.025197405 0.061814686 0.018797206 -0.005019678 -407.4899 0 1216423 -407.4899 -407.4899 -0.00014667126 0.028356738 -0.08479686 0.056000108 -407.4899 0 Loop time of 0.356144 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.489603833 -407.489895991 -407.489895991 Force two-norm initial, final = 0.757644 9.24507e-05 Force max component initial, final = 0.640949 7.27701e-05 Final line search alpha, max atom move = 1 7.27701e-05 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28834 | 0.28834 | 0.28834 | 0.0 | 80.96 Neigh | 0.0064566 | 0.0064566 | 0.0064566 | 0.0 | 1.81 Comm | 0.014807 | 0.014807 | 0.014807 | 0.0 | 4.16 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.04 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.18 Other | | 0.04574 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216423 -407.41617 -407.41617 -457.87165 -873.5093 -523.08406 22.978413 -407.41617 0 1216500 -407.41634 -407.41634 0.025825885 0.0081792723 0.017490539 0.051807844 -407.41634 0 1216600 -407.41634 -407.41634 -3.1396786e-05 0.0017917112 -0.00074594935 -0.0011399522 -407.41634 0 1216642 -407.41634 -407.41634 1.6851217e-05 -2.6051658e-05 0.00012520719 -4.8601879e-05 -407.41634 0 Loop time of 0.0944829 on 1 procs for 219 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.41616864 -407.416341617 -407.416341617 Force two-norm initial, final = 0.873899 1.97627e-07 Force max component initial, final = 0.749537 1.07416e-07 Final line search alpha, max atom move = 1 1.07416e-07 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077227 | 0.077227 | 0.077227 | 0.0 | 81.74 Neigh | 0.0017109 | 0.0017109 | 0.0017109 | 0.0 | 1.81 Comm | 0.0037463 | 0.0037463 | 0.0037463 | 0.0 | 3.97 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.04 Modify | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.17 Other | | 0.0116 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1216642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216642 -407.35078 -407.35078 -387.61882 -764.25649 -442.95356 44.35359 -407.35078 0 1216700 -407.35092 -407.35092 0.47816561 0.60376167 2.0610904 -1.2303553 -407.35092 0 1216800 -407.35092 -407.35092 -0.10424485 -0.013001853 -0.12098728 -0.17874542 -407.35092 0 1216900 -407.35092 -407.35092 -0.17653553 -0.2335918 -0.081081024 -0.21493378 -407.35092 0 1217000 -407.35092 -407.35092 -0.017930196 -0.015793594 -0.015252199 -0.022744794 -407.35092 0 1217100 -407.35092 -407.35092 -6.7095289e-06 -1.5477116e-05 7.5501727e-06 -1.2201643e-05 -407.35092 0 1217200 -407.35092 -407.35092 -1.2826039e-07 9.6778569e-07 -2.2048364e-06 8.5226954e-07 -407.35092 0 1217300 -407.35092 -407.35092 5.8796326e-08 8.6271422e-08 2.3354191e-08 6.6763366e-08 -407.35092 0 1217400 -407.35092 -407.35092 5.2571049e-09 -4.0171407e-09 8.5603942e-09 1.1228061e-08 -407.35092 0 1217500 -407.35092 -407.35092 1.273261e-09 3.62878e-09 -1.5340445e-09 1.7250476e-09 -407.35092 0 1217508 -407.35092 -407.35092 -2.3070178e-09 -6.3583381e-10 -5.217978e-09 -1.0672416e-09 -407.35092 0 Loop time of 0.373331 on 1 procs for 866 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.350781556 -407.350919041 -407.350919041 Force two-norm initial, final = 0.758785 4.78747e-12 Force max component initial, final = 0.655581 4.47525e-12 Final line search alpha, max atom move = 1 4.47525e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31074 | 0.31074 | 0.31074 | 0.0 | 83.23 Neigh | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.27 Comm | 0.014483 | 0.014483 | 0.014483 | 0.0 | 3.88 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.18 Other | | 0.04628 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 1217508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217508 -407.29638 -407.29638 -299.66858 -608.19124 -350.12211 59.307608 -407.29638 0 1217600 -407.29647 -407.29647 0.060760461 -0.20970557 1.0752236 -0.68323668 -407.29647 0 1217700 -407.29647 -407.29647 0.087025999 0.11538115 0.055048388 0.09064846 -407.29647 0 1217800 -407.29647 -407.29647 -0.0082018816 -0.010584367 -0.00056201473 -0.013459263 -407.29647 0 1217900 -407.29647 -407.29647 -1.7963853e-06 4.5945494e-05 -5.4495814e-05 3.1611642e-06 -407.29647 0 1217999 -407.29647 -407.29647 -2.5592562e-09 -6.2666405e-09 -1.2839885e-09 -1.2713959e-10 -407.29647 0 Loop time of 0.222651 on 1 procs for 491 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.296376423 -407.296472357 -407.296472357 Force two-norm initial, final = 0.604169 9.25265e-12 Force max component initial, final = 0.52157 5.37444e-12 Final line search alpha, max atom move = 1 5.37444e-12 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18126 | 0.18126 | 0.18126 | 0.0 | 81.41 Neigh | 0.0044312 | 0.0044312 | 0.0044312 | 0.0 | 1.99 Comm | 0.0087945 | 0.0087945 | 0.0087945 | 0.0 | 3.95 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.17 Other | | 0.02772 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 1217999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217999 -407.25612 -407.25612 -200.64275 -420.65781 -250.05289 68.782461 -407.25612 0 1218000 -407.25615 -407.25615 49.022129 -66.86558 23.325421 190.60655 -407.25615 0 1218100 -407.25618 -407.25618 1.2629538 -1.0021683 3.591504 1.1995257 -407.25618 0 1218200 -407.25618 -407.25618 0.059667324 0.048080343 0.09195383 0.038967799 -407.25618 0 1218300 -407.25618 -407.25618 0.017675723 0.013414527 0.022211764 0.017400878 -407.25618 0 1218400 -407.25618 -407.25618 0.0024672858 -0.00058607182 0.0057979234 0.002190006 -407.25618 0 1218500 -407.25618 -407.25618 4.0972065e-09 -3.7073962e-08 4.6595748e-08 2.7698332e-09 -407.25618 0 1218577 -407.25618 -407.25618 -2.4744982e-08 -3.5304727e-08 -4.5142268e-09 -3.4415993e-08 -407.25618 0 Loop time of 0.245178 on 1 procs for 578 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.256119157 -407.256178306 -407.256178306 Force two-norm initial, final = 0.424077 4.28127e-11 Force max component initial, final = 0.360674 3.02718e-11 Final line search alpha, max atom move = 1 3.02718e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20204 | 0.20204 | 0.20204 | 0.0 | 82.40 Neigh | 0.0029416 | 0.0029416 | 0.0029416 | 0.0 | 1.20 Comm | 0.0097008 | 0.0097008 | 0.0097008 | 0.0 | 3.96 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.16 Other | | 0.03002 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1218577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218577 -407.23368 -407.23368 -90.432384 -210.55181 -133.20506 72.459726 -407.23368 0 1218600 -407.23371 -407.23371 -1.8834693 -2.6465438 -1.9729914 -1.0308728 -407.23371 0 1218700 -407.23371 -407.23371 0.76629457 0.26540292 1.4271964 0.60628442 -407.23371 0 1218800 -407.23371 -407.23371 0.042526899 0.04976801 0.049345791 0.028466895 -407.23371 0 1218900 -407.23371 -407.23371 0.033181795 0.047626015 0.024512439 0.027406932 -407.23371 0 1219000 -407.23371 -407.23371 -3.6139714e-05 0.0043278851 -0.0020632219 -0.0023730823 -407.23371 0 1219100 -407.23371 -407.23371 1.9316361e-07 7.2685999e-06 -4.9224119e-06 -1.7666972e-06 -407.23371 0 1219141 -407.23371 -407.23371 1.8430312e-07 6.1237585e-08 5.957864e-06 -5.4661923e-06 -407.23371 0 Loop time of 0.246884 on 1 procs for 564 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.233678012 -407.233707566 -407.233707566 Force two-norm initial, final = 0.223048 6.9508e-09 Force max component initial, final = 0.180505 5.10755e-09 Final line search alpha, max atom move = 1 5.10755e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20139 | 0.20139 | 0.20139 | 0.0 | 81.57 Neigh | 0.0044339 | 0.0044339 | 0.0044339 | 0.0 | 1.80 Comm | 0.0098419 | 0.0098419 | 0.0098419 | 0.0 | 3.99 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.04 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.19 Other | | 0.03066 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 1219141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219141 -407.23186 -407.23186 2.3360593 -14.560087 -10.444289 32.012554 -407.23186 0 1219200 -407.23187 -407.23187 0.15575842 -1.2796651 0.79343345 0.95350687 -407.23187 0 1219300 -407.23187 -407.23187 0.0084868673 -0.15609346 -0.24313671 0.42469077 -407.23187 0 1219400 -407.23187 -407.23187 0.00091055394 -0.01038403 0.030983134 -0.017867442 -407.23187 0 1219500 -407.23187 -407.23187 0.00099523897 -0.005030378 0.0081128386 -9.6743695e-05 -407.23187 0 1219559 -407.23187 -407.23187 -1.8575281e-05 3.5830178e-05 1.8297389e-05 -0.00010985341 -407.23187 0 Loop time of 0.178781 on 1 procs for 418 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.23186361 -407.231872779 -407.231872779 Force two-norm initial, final = 0.0337849 2.24503e-07 Force max component initial, final = 0.0274427 9.41703e-08 Final line search alpha, max atom move = 1 9.41703e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14717 | 0.14717 | 0.14717 | 0.0 | 82.32 Neigh | 0.0025101 | 0.0025101 | 0.0025101 | 0.0 | 1.40 Comm | 0.0070217 | 0.0070217 | 0.0070217 | 0.0 | 3.93 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.03 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.17 Other | | 0.02171 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 1219559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219559 -407.2509 -407.2509 93.18194 175.80398 113.26141 -9.5195723 -407.2509 0 1219600 -407.25092 -407.25092 0.22358379 0.031790201 0.91654286 -0.2775817 -407.25092 0 1219700 -407.25092 -407.25092 -0.0053101195 0.036816774 0.0090823047 -0.061829437 -407.25092 0 1219800 -407.25092 -407.25092 -4.7925693e-07 -2.664584e-05 -5.3083057e-05 7.8291127e-05 -407.25092 0 1219900 -407.25092 -407.25092 8.3871946e-07 8.2571215e-07 5.5579191e-07 1.1346543e-06 -407.25092 0 1219910 -407.25092 -407.25092 -3.1999147e-07 -3.2760048e-07 -2.0273548e-07 -4.2963843e-07 -407.25092 0 Loop time of 0.147365 on 1 procs for 351 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.25090391 -407.25091614 -407.25091614 Force two-norm initial, final = 0.179863 5.0898e-10 Force max component initial, final = 0.150708 3.68343e-10 Final line search alpha, max atom move = 1 3.68343e-10 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12245 | 0.12245 | 0.12245 | 0.0 | 83.09 Neigh | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.67 Comm | 0.0057609 | 0.0057609 | 0.0057609 | 0.0 | 3.91 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.04 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.16 Other | | 0.01787 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 1219910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219910 -407.28822 -407.28822 201.91434 383.19065 232.12377 -9.5714053 -407.28822 0 1220000 -407.28826 -407.28826 -1.114125 -1.7825442 -1.3191612 -0.24066969 -407.28826 0 1220100 -407.28826 -407.28826 0.053637539 0.13779835 -0.0027764245 0.025890693 -407.28826 0 1220200 -407.28826 -407.28826 0.0017055709 -0.0025996515 0.015324345 -0.0076079807 -407.28826 0 1220300 -407.28826 -407.28826 0.00026139567 0.00035234625 0.0001512715 0.00028056927 -407.28826 0 1220400 -407.28826 -407.28826 -5.6472634e-09 -7.4667783e-09 2.2677177e-08 -3.2152189e-08 -407.28826 0 1220500 -407.28826 -407.28826 1.365376e-08 6.7868157e-09 4.0546586e-08 -6.3721211e-09 -407.28826 0 1220579 -407.28826 -407.28826 1.6631871e-09 -1.6115537e-09 1.3865871e-09 5.2145277e-09 -407.28826 0 Loop time of 0.292661 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.288224217 -407.288263299 -407.288263299 Force two-norm initial, final = 0.384446 4.9492e-12 Force max component initial, final = 0.32851 4.47135e-12 Final line search alpha, max atom move = 1 4.47135e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24325 | 0.24325 | 0.24325 | 0.0 | 83.12 Neigh | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 0.50 Comm | 0.011269 | 0.011269 | 0.011269 | 0.0 | 3.85 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.20 Other | | 0.03601 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220579 -407.34019 -407.34019 306.33426 577.1125 335.79123 6.0990624 -407.34019 0 1220600 -407.34026 -407.34026 -1.7951244 -5.1930463 2.6543707 -2.8466976 -407.34026 0 1220700 -407.34026 -407.34026 -0.1530116 -0.24988495 -0.50907444 0.2999246 -407.34026 0 1220800 -407.34026 -407.34026 -0.079641806 -0.09310786 -0.19458954 0.048771984 -407.34026 0 1220900 -407.34026 -407.34026 -0.035137412 -0.057170163 -0.071212806 0.022970732 -407.34026 0 1221000 -407.34026 -407.34026 -0.0017447041 -0.0018180314 -0.0014110185 -0.0020050625 -407.34026 0 1221100 -407.34026 -407.34026 -3.011012e-05 0.00014317286 6.4527081e-05 -0.0002980303 -407.34026 0 1221132 -407.34026 -407.34026 3.7140479e-06 3.6295463e-06 -1.841386e-05 2.5926458e-05 -407.34026 0 Loop time of 0.248507 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.340186184 -407.34025979 -407.34025979 Force two-norm initial, final = 0.57263 2.76282e-08 Force max component initial, final = 0.494826 2.22367e-08 Final line search alpha, max atom move = 1 2.22367e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20692 | 0.20692 | 0.20692 | 0.0 | 83.27 Neigh | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.41 Comm | 0.0094275 | 0.0094275 | 0.0094275 | 0.0 | 3.79 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.18 Other | | 0.03061 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 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 : 1221132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221132 -407.40357 -407.40357 394.46682 736.13565 428.92311 18.341695 -407.40357 0 1221200 -407.40368 -407.40368 0.17121276 -1.2762501 0.90935324 0.88053516 -407.40368 0 1221300 -407.40368 -407.40368 -0.0061214974 0.038212387 -0.11097452 0.054397637 -407.40368 0 1221400 -407.40368 -407.40368 -0.00048959355 -0.0031057323 -0.0031108368 0.0047477885 -407.40368 0 1221500 -407.40368 -407.40368 0.0010976855 0.00098433968 0.00087271919 0.0014359975 -407.40368 0 1221600 -407.40368 -407.40368 -1.5085042e-07 -1.3356672e-07 -1.3350152e-07 -1.8548301e-07 -407.40368 0 1221617 -407.40368 -407.40368 -2.0870987e-07 -3.2743583e-07 6.7783038e-08 -3.6647684e-07 -407.40368 0 Loop time of 0.231493 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.403566826 -407.40368343 -407.40368343 Force two-norm initial, final = 0.730873 4.27092e-10 Force max component initial, final = 0.631306 3.14415e-10 Final line search alpha, max atom move = 1 3.14415e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19148 | 0.19148 | 0.19148 | 0.0 | 82.72 Neigh | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.36 Comm | 0.0089741 | 0.0089741 | 0.0089741 | 0.0 | 3.88 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.04 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.17 Other | | 0.02973 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1221617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221617 -407.47562 -407.47562 472.12558 861.94384 515.96144 38.471468 -407.47562 0 1221700 -407.47578 -407.47578 0.054816169 0.010943108 -0.017295206 0.17080061 -407.47578 0 1221800 -407.47578 -407.47578 0.15856662 0.23392827 0.0033535053 0.23841809 -407.47578 0 1221883 -407.47578 -407.47578 -0.00037009639 -0.0028091217 0.0059052451 -0.0042064126 -407.47578 0 Loop time of 0.133372 on 1 procs for 266 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.475615004 -407.47577725 -407.47577725 Force two-norm initial, final = 0.8624 7.43985e-06 Force max component initial, final = 0.739398 5.06678e-06 Final line search alpha, max atom move = 1 5.06678e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10757 | 0.10757 | 0.10757 | 0.0 | 80.65 Neigh | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 1.47 Comm | 0.0054958 | 0.0054958 | 0.0054958 | 0.0 | 4.12 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.03 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.20 Other | | 0.01804 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1221883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221883 -407.55145 -407.55145 396.42773 762.02288 480.27938 -53.019089 -407.55145 0 1221900 -407.55165 -407.55165 -1.2373711 6.1847015 -7.4344855 -2.4623292 -407.55165 0 1222000 -407.55166 -407.55166 3.153264 4.0917456 2.4740694 2.8939769 -407.55166 0 1222100 -407.55166 -407.55166 0.16466557 1.6443938 0.92829373 -2.0786908 -407.55166 0 1222200 -407.55166 -407.55166 0.59085488 -1.2431891 -0.061773437 3.0775271 -407.55166 0 1222300 -407.55166 -407.55166 -0.074262909 -0.074175763 -0.068594665 -0.0800183 -407.55166 0 1222373 -407.55166 -407.55166 -0.012839123 0.0051477356 -0.01795 -0.025715104 -407.55166 0 Loop time of 0.234013 on 1 procs for 490 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.551448275 -407.551660588 -407.551660588 Force two-norm initial, final = 0.775091 2.80255e-05 Force max component initial, final = 0.653899 2.20763e-05 Final line search alpha, max atom move = 1 2.20763e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18481 | 0.18481 | 0.18481 | 0.0 | 78.98 Neigh | 0.0087655 | 0.0087655 | 0.0087655 | 0.0 | 3.75 Comm | 0.0098524 | 0.0098524 | 0.0098524 | 0.0 | 4.21 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.04 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.18 Other | | 0.03007 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1222373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222373 -407.62163 -407.62163 121.6345 422.88893 225.29057 -283.276 -407.62163 0 1222400 -407.62217 -407.62217 -12.974277 -0.49656432 24.702664 -63.12893 -407.62217 0 1222500 -407.6222 -407.6222 1.769441 1.7080473 1.5837084 2.0165673 -407.6222 0 1222600 -407.62221 -407.62221 0.30265252 0.36415068 0.9763379 -0.432531 -407.62221 0 1222700 -407.62221 -407.62221 0.14140357 -0.031886064 0.49690994 -0.040813158 -407.62221 0 1222800 -407.62221 -407.62221 0.1001932 0.47805505 -0.02456379 -0.15291167 -407.62221 0 1222900 -407.62221 -407.62221 0.088565784 0.13881419 0.10569825 0.021184909 -407.62221 0 1223000 -407.62221 -407.62221 0.0016953634 0.006256736 0.0027584681 -0.003929114 -407.62221 0 1223100 -407.62221 -407.62221 -6.1562157e-05 -6.0831197e-05 -5.7759806e-05 -6.6095468e-05 -407.62221 0 1223128 -407.62221 -407.62221 -1.9346668e-05 -1.9386153e-05 -1.771653e-05 -2.0937322e-05 -407.62221 0 Loop time of 0.318413 on 1 procs for 755 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.621632162 -407.622208895 -407.622208895 Force two-norm initial, final = 0.4863 2.89803e-08 Force max component initial, final = 0.362986 1.79762e-08 Final line search alpha, max atom move = 1 1.79762e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25057 | 0.25057 | 0.25057 | 0.0 | 78.69 Neigh | 0.011036 | 0.011036 | 0.011036 | 0.0 | 3.47 Comm | 0.013946 | 0.013946 | 0.013946 | 0.0 | 4.38 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.04 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.20 Other | | 0.04209 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223128 -407.67526 -407.67526 -62.659243 288.88948 -71.066522 -405.80069 -407.67526 0 1223200 -407.67612 -407.67612 3.6579117 28.720271 15.136073 -32.882609 -407.67612 0 1223300 -407.67613 -407.67613 1.0514365 1.1468042 0.59821061 1.4092947 -407.67613 0 1223400 -407.67613 -407.67613 0.32730994 0.17549634 0.37678784 0.42964565 -407.67613 0 1223500 -407.67613 -407.67613 -0.16290052 -0.28435155 -0.080418385 -0.12393162 -407.67613 0 1223600 -407.67613 -407.67613 -0.00040139853 0.0097034208 -0.0064832801 -0.0044243363 -407.67613 0 1223700 -407.67613 -407.67613 -1.2474207e-05 0.00010717589 -3.929976e-05 -0.00010529875 -407.67613 0 1223788 -407.67613 -407.67613 -4.2314963e-07 1.2319059e-05 -3.5368825e-06 -1.0051625e-05 -407.67613 0 Loop time of 0.278287 on 1 procs for 660 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.67526015 -407.676128429 -407.676128429 Force two-norm initial, final = 0.445928 1.4031e-08 Force max component initial, final = 0.348347 1.05715e-08 Final line search alpha, max atom move = 1 1.05715e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2165 | 0.2165 | 0.2165 | 0.0 | 77.80 Neigh | 0.013111 | 0.013111 | 0.013111 | 0.0 | 4.71 Comm | 0.012244 | 0.012244 | 0.012244 | 0.0 | 4.40 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.18 Other | | 0.03583 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223788 -407.70557 -407.70557 10.118206 549.12563 -227.18298 -291.58803 -407.70557 0 1223800 -407.7061 -407.7061 -63.264974 -95.385628 -135.41176 41.002467 -407.7061 0 1223900 -407.70621 -407.70621 -4.7219934 13.913699 -21.042178 -7.0375012 -407.70621 0 1224000 -407.70621 -407.70621 0.14400273 0.30081266 0.17775216 -0.046556638 -407.70621 0 1224100 -407.70621 -407.70621 0.11589273 0.1285954 0.1213646 0.097718185 -407.70621 0 1224200 -407.70621 -407.70621 -0.0054391071 -0.012867708 -0.0038108033 0.00036119037 -407.70621 0 1224262 -407.70621 -407.70621 -0.0033333882 -0.0074857486 0.00060200106 -0.0031164171 -407.70621 0 Loop time of 0.210973 on 1 procs for 474 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.705565228 -407.706214022 -407.706214022 Force two-norm initial, final = 0.574333 7.08665e-06 Force max component initial, final = 0.471348 6.42249e-06 Final line search alpha, max atom move = 1 6.42249e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16449 | 0.16449 | 0.16449 | 0.0 | 77.97 Neigh | 0.0098202 | 0.0098202 | 0.0098202 | 0.0 | 4.65 Comm | 0.0090919 | 0.0090919 | 0.0090919 | 0.0 | 4.31 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.18 Other | | 0.02712 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224262 -407.71025 -407.71025 215.7664 934.65228 -244.93689 -42.41618 -407.71025 0 1224300 -407.71068 -407.71068 3.4671067 4.9839293 3.4936264 1.9237643 -407.71068 0 1224400 -407.71069 -407.71069 -1.5714946 -0.23299781 -2.2636077 -2.2178783 -407.71069 0 1224500 -407.71069 -407.71069 -3.9465047 -5.6757538 -0.96135434 -5.202406 -407.71069 0 1224600 -407.71069 -407.71069 -0.022197222 0.024899935 -0.18633146 0.094839858 -407.71069 0 1224700 -407.71069 -407.71069 0.0043177107 0.012381975 -0.0010812278 0.0016523852 -407.71069 0 1224800 -407.71069 -407.71069 0.005868809 0.0089914042 0.0025944296 0.0060205932 -407.71069 0 1224900 -407.71069 -407.71069 0.00087543954 0.0013896491 0.00084838873 0.00038828083 -407.71069 0 1224918 -407.71069 -407.71069 0.00026097895 -2.6916039e-05 -0.00025743372 0.0010672866 -407.71069 0 Loop time of 0.303614 on 1 procs for 656 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.710249805 -407.71069109 -407.71069109 Force two-norm initial, final = 0.831326 1.54591e-06 Force max component initial, final = 0.802244 9.16305e-07 Final line search alpha, max atom move = 1 9.16305e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23729 | 0.23729 | 0.23729 | 0.0 | 78.16 Neigh | 0.013016 | 0.013016 | 0.013016 | 0.0 | 4.29 Comm | 0.013036 | 0.013036 | 0.013036 | 0.0 | 4.29 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.04 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.18 Other | | 0.0396 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224918 -407.69677 -407.69677 258.8731 892.43956 -211.84446 96.024199 -407.69677 0 1225000 -407.69715 -407.69715 -1.1905551 -3.9831155 4.037026 -3.6255757 -407.69715 0 1225100 -407.69715 -407.69715 -1.3480641 -1.0402265 0.39417557 -3.3981414 -407.69715 0 1225200 -407.69715 -407.69715 -0.13015532 -0.11994817 -0.00077159006 -0.2697462 -407.69715 0 1225300 -407.69715 -407.69715 0.0015221487 -0.0017881837 0.0083292319 -0.0019746021 -407.69715 0 1225400 -407.69715 -407.69715 -0.00049053855 -0.0001434337 -0.0011740629 -0.00015411902 -407.69715 0 1225451 -407.69715 -407.69715 7.9589603e-05 -5.4113056e-07 3.533673e-05 0.00020397321 -407.69715 0 Loop time of 0.245398 on 1 procs for 533 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 = -407.696773084 -407.697149541 -407.697149541 Force two-norm initial, final = 0.792746 1.78056e-07 Force max component initial, final = 0.766113 1.75145e-07 Final line search alpha, max atom move = 1 1.75145e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20041 | 0.20041 | 0.20041 | 0.0 | 81.67 Neigh | 0.0040042 | 0.0040042 | 0.0040042 | 0.0 | 1.63 Comm | 0.0097942 | 0.0097942 | 0.0097942 | 0.0 | 3.99 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.17 Other | | 0.03069 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 1225451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225451 -407.68383 -407.68383 86.50395 396.6623 -192.41107 55.260619 -407.68383 0 1225500 -407.68401 -407.68401 -6.5846568 -11.141049 -11.566055 2.9531327 -407.68401 0 1225600 -407.68401 -407.68401 0.22945728 -0.18301494 0.57918272 0.29220404 -407.68401 0 1225700 -407.68401 -407.68401 0.050721864 0.53600079 -0.44684703 0.063011837 -407.68401 0 1225800 -407.68401 -407.68401 -0.008055725 -0.012928328 -0.016009902 0.0047710545 -407.68401 0 1225900 -407.68401 -407.68401 2.2856759e-06 5.6614173e-05 2.1533143e-05 -7.1290288e-05 -407.68401 0 1225975 -407.68401 -407.68401 3.169953e-08 -2.2404889e-07 -2.7884934e-07 5.9799682e-07 -407.68401 0 Loop time of 0.238232 on 1 procs for 524 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 = -407.683826164 -407.684010459 -407.684010459 Force two-norm initial, final = 0.383243 6.02486e-10 Force max component initial, final = 0.340586 5.13505e-10 Final line search alpha, max atom move = 1 5.13505e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19309 | 0.19309 | 0.19309 | 0.0 | 81.05 Neigh | 0.0052559 | 0.0052559 | 0.0052559 | 0.0 | 2.21 Comm | 0.0096281 | 0.0096281 | 0.0096281 | 0.0 | 4.04 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.18 Other | | 0.02974 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 21 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 : 1225975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225975 -407.67924 -407.67924 -198.33146 -296.50571 -205.5937 -92.894973 -407.67924 0 1226000 -407.67932 -407.67932 4.3728298 -15.179438 13.030093 15.267834 -407.67932 0 1226100 -407.67934 -407.67934 -0.56289741 0.81885923 -0.92759306 -1.5799584 -407.67934 0 1226200 -407.67934 -407.67934 -0.63122664 -0.10030271 -1.0556309 -0.73774636 -407.67934 0 1226300 -407.67934 -407.67934 -0.65666932 0.075398499 -0.95221214 -1.0931943 -407.67934 0 1226400 -407.67934 -407.67934 -0.0021243428 -0.0064450646 -0.012773862 0.012845898 -407.67934 0 1226500 -407.67934 -407.67934 -3.2492144e-05 -3.8837909e-05 -2.8808381e-05 -2.9830143e-05 -407.67934 0 1226600 -407.67934 -407.67934 -5.399727e-07 -1.7932883e-06 6.1307279e-06 -5.9573577e-06 -407.67934 0 1226669 -407.67934 -407.67934 5.5659322e-08 4.7699607e-08 1.010761e-07 1.8202262e-08 -407.67934 0 Loop time of 0.312276 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679241387 -407.679336948 -407.679336948 Force two-norm initial, final = 0.321293 1.02204e-10 Force max component initial, final = 0.254613 8.67881e-11 Final line search alpha, max atom move = 1 8.67881e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25224 | 0.25224 | 0.25224 | 0.0 | 80.77 Neigh | 0.0085387 | 0.0085387 | 0.0085387 | 0.0 | 2.73 Comm | 0.012475 | 0.012475 | 0.012475 | 0.0 | 3.99 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.18 Other | | 0.03836 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226669 -407.66586 -407.66586 -413.55397 -855.15035 -219.47471 -166.03684 -407.66586 0 1226700 -407.66607 -407.66607 -17.916757 -18.877717 -14.398329 -20.474225 -407.66607 0 1226800 -407.66608 -407.66608 -1.4661117 -2.0423316 0.27033455 -2.626338 -407.66608 0 1226900 -407.66608 -407.66608 -0.47427257 -0.68702629 -0.16026823 -0.5755232 -407.66608 0 1227000 -407.66608 -407.66608 -0.068372272 -0.1476989 -0.23206709 0.17464917 -407.66608 0 1227100 -407.66608 -407.66608 0.092553547 0.16781769 -0.012861408 0.12270436 -407.66608 0 1227200 -407.66608 -407.66608 -8.8947976e-05 0.00013984833 -0.00039341773 -1.3274535e-05 -407.66608 0 1227257 -407.66608 -407.66608 6.0860354e-08 1.1297676e-07 -2.3521917e-07 3.0482347e-07 -407.66608 0 Loop time of 0.267318 on 1 procs for 588 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.665857315 -407.666078528 -407.666078528 Force two-norm initial, final = 0.771848 1.85523e-09 Force max component initial, final = 0.734229 5.08894e-10 Final line search alpha, max atom move = 1 5.08894e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2147 | 0.2147 | 0.2147 | 0.0 | 80.32 Neigh | 0.0076962 | 0.0076962 | 0.0076962 | 0.0 | 2.88 Comm | 0.010875 | 0.010875 | 0.010875 | 0.0 | 4.07 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.18 Other | | 0.03347 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 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 : 1227257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227257 -407.62366 -407.62366 -381.84565 -906.28797 -234.4749 -4.7740755 -407.62366 0 1227300 -407.62399 -407.62399 2.7730624 3.8343045 5.2280222 -0.74313939 -407.62399 0 1227400 -407.624 -407.624 -3.403924 -2.1136183 -3.1665879 -4.9315657 -407.624 0 1227500 -407.624 -407.624 -0.16061505 -0.82671029 -0.14330866 0.48817381 -407.624 0 1227600 -407.624 -407.624 -0.0056921022 0.0023331957 -0.006648789 -0.012760713 -407.624 0 1227700 -407.624 -407.624 -0.0008817263 -0.00090591603 -0.0011433256 -0.00059593728 -407.624 0 1227800 -407.624 -407.624 -1.1848095e-06 -1.4634471e-05 2.8560488e-05 -1.7480445e-05 -407.624 0 1227837 -407.624 -407.624 5.6086281e-09 4.374272e-07 -7.3334625e-07 3.1274494e-07 -407.624 0 Loop time of 0.267604 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.623662635 -407.623997578 -407.623997578 Force two-norm initial, final = 0.805192 8.66782e-10 Force max component initial, final = 0.777911 6.29259e-10 Final line search alpha, max atom move = 1 6.29259e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21088 | 0.21088 | 0.21088 | 0.0 | 78.80 Neigh | 0.012224 | 0.012224 | 0.012224 | 0.0 | 4.57 Comm | 0.010981 | 0.010981 | 0.010981 | 0.0 | 4.10 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.17 Other | | 0.03297 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227837 -407.55033 -407.55033 -303.37826 -796.90292 -293.41995 180.18809 -407.55033 0 1227900 -407.55071 -407.55071 9.4370087 13.004323 14.081048 1.2256545 -407.55071 0 1228000 -407.55072 -407.55072 -0.49028128 -0.71882536 -0.61936776 -0.13265073 -407.55072 0 1228072 -407.55072 -407.55072 0.059192063 0.10207204 0.070101122 0.0054030241 -407.55072 0 Loop time of 0.121398 on 1 procs for 235 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.5503306 -407.550715102 -407.550715102 Force two-norm initial, final = 0.747769 0.000117056 Force max component initial, final = 0.683843 8.76094e-05 Final line search alpha, max atom move = 1 8.76094e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091797 | 0.091797 | 0.091797 | 0.0 | 75.62 Neigh | 0.0093811 | 0.0093811 | 0.0093811 | 0.0 | 7.73 Comm | 0.0052028 | 0.0052028 | 0.0052028 | 0.0 | 4.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.17 Other | | 0.01478 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9396 Ave neighs/atom = 81 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 : 1228072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228072 -407.45922 -407.45922 -372.20256 -908.81 -405.08746 197.28978 -407.45922 0 1228100 -407.45962 -407.45962 7.0133807 12.85655 -1.400357 9.5839492 -407.45962 0 1228200 -407.45963 -407.45963 -1.1796128 -0.42169228 -0.60473699 -2.5124092 -407.45963 0 1228300 -407.45963 -407.45963 -0.1215002 0.063577909 -0.47864773 0.050569212 -407.45963 0 1228400 -407.45963 -407.45963 -0.019698639 -0.015457315 -0.027879165 -0.015759438 -407.45963 0 1228500 -407.45963 -407.45963 -9.8373041e-05 -7.0198652e-05 -0.00011307573 -0.00011184474 -407.45963 0 1228574 -407.45963 -407.45963 -1.429956e-05 1.1280609e-05 -1.7534944e-05 -3.6644344e-05 -407.45963 0 Loop time of 0.249739 on 1 procs for 502 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.459216442 -407.459634835 -407.459634835 Force two-norm initial, final = 0.872531 3.63682e-08 Force max component initial, final = 0.779716 3.14239e-08 Final line search alpha, max atom move = 1 3.14239e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19323 | 0.19323 | 0.19323 | 0.0 | 77.37 Neigh | 0.0071676 | 0.0071676 | 0.0071676 | 0.0 | 2.87 Comm | 0.0098584 | 0.0098584 | 0.0098584 | 0.0 | 3.95 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.18 Other | | 0.03896 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 1228574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228574 -407.36653 -407.36653 -398.37733 -941.31533 -454.50488 200.68823 -407.36653 0 1228600 -407.36693 -407.36693 5.9058205 0.5694775 8.1419709 9.006013 -407.36693 0 1228700 -407.36694 -407.36694 -0.3786425 -0.079926993 1.2910111 -2.3470116 -407.36694 0 1228800 -407.36694 -407.36694 -0.033807621 0.6056753 -0.23280875 -0.47428941 -407.36694 0 1228900 -407.36694 -407.36694 0.1170803 0.056154808 0.12602224 0.16906386 -407.36694 0 1229000 -407.36694 -407.36694 0.011802205 0.014226858 -0.023055813 0.044235569 -407.36694 0 1229100 -407.36694 -407.36694 -0.0044444634 -0.006312748 -0.0003029166 -0.0067177255 -407.36694 0 1229124 -407.36694 -407.36694 0.00022139593 -0.00014596892 0.00025513964 0.00055501706 -407.36694 0 Loop time of 0.268178 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.366533329 -407.36694459 -407.36694459 Force two-norm initial, final = 0.914869 1.09292e-06 Force max component initial, final = 0.807408 4.75821e-07 Final line search alpha, max atom move = 1 4.75821e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21363 | 0.21363 | 0.21363 | 0.0 | 79.66 Neigh | 0.0094411 | 0.0094411 | 0.0094411 | 0.0 | 3.52 Comm | 0.010835 | 0.010835 | 0.010835 | 0.0 | 4.04 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.19 Other | | 0.03366 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229124 -407.28043 -407.28043 -325.22375 -837.97432 -396.8749 259.17797 -407.28043 0 1229200 -407.28089 -407.28089 -4.3812693 3.4915306 15.122689 -31.758028 -407.28089 0 1229300 -407.2809 -407.2809 -0.010893481 0.30781517 0.14849478 -0.48899039 -407.2809 0 1229400 -407.2809 -407.2809 -0.00095806551 -0.0029161018 0.0015757445 -0.0015338393 -407.2809 0 1229500 -407.2809 -407.2809 -1.856115e-06 2.1481585e-05 7.1725264e-06 -3.4222456e-05 -407.2809 0 1229531 -407.2809 -407.2809 0.00026104823 0.000255275 0.0001447311 0.0003831386 -407.2809 0 Loop time of 0.205191 on 1 procs for 407 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.280429597 -407.280897322 -407.280897322 Force two-norm initial, final = 0.82859 4.14327e-07 Force max component initial, final = 0.718583 3.28403e-07 Final line search alpha, max atom move = 1 3.28403e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1591 | 0.1591 | 0.1591 | 0.0 | 77.54 Neigh | 0.01223 | 0.01223 | 0.01223 | 0.0 | 5.96 Comm | 0.0084906 | 0.0084906 | 0.0084906 | 0.0 | 4.14 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.04 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.19 Other | | 0.0249 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229531 -407.20383 -407.20383 -231.20681 -689.4538 -298.5575 294.39086 -407.20383 0 1229600 -407.20432 -407.20432 -2.5972942 -4.1201111 1.7883825 -5.4601541 -407.20432 0 1229700 -407.20432 -407.20432 1.5008779 2.1452342 1.4401245 0.91727504 -407.20432 0 1229800 -407.20432 -407.20432 0.17434938 0.79866423 0.65530257 -0.93091867 -407.20432 0 1229900 -407.20432 -407.20432 -0.00076711563 0.00042395386 -0.012959811 0.010234511 -407.20432 0 1230000 -407.20432 -407.20432 -0.00093906796 -0.0018354331 0.0096323806 -0.010614151 -407.20432 0 1230082 -407.20432 -407.20432 -1.0035006e-05 0.0001210461 -1.8936077e-05 -0.00013221504 -407.20432 0 Loop time of 0.284342 on 1 procs for 551 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.2038325 -407.204323355 -407.204323355 Force two-norm initial, final = 0.696339 1.99e-07 Force max component initial, final = 0.591106 1.13315e-07 Final line search alpha, max atom move = 1 1.13315e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22511 | 0.22511 | 0.22511 | 0.0 | 79.17 Neigh | 0.015387 | 0.015387 | 0.015387 | 0.0 | 5.41 Comm | 0.011457 | 0.011457 | 0.011457 | 0.0 | 4.03 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.17 Other | | 0.03184 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230082 -407.13992 -407.13992 -142.70118 -527.70198 -199.62489 299.22332 -407.13992 0 1230100 -407.14032 -407.14032 7.5427365 10.786226 -1.6260982 13.468082 -407.14032 0 1230200 -407.14038 -407.14038 -0.0028188979 -0.66161087 0.63016752 0.022986656 -407.14038 0 1230300 -407.14038 -407.14038 -0.011200975 -0.43541962 0.71193402 -0.31011733 -407.14038 0 1230400 -407.14038 -407.14038 -0.031292273 0.055808185 -0.10372433 -0.045960669 -407.14038 0 1230500 -407.14038 -407.14038 -0.09586116 -0.49716415 -0.046153048 0.25573372 -407.14038 0 1230600 -407.14038 -407.14038 0.00660046 0.0071350478 0.0038785648 0.0087877674 -407.14038 0 1230700 -407.14038 -407.14038 3.7153437e-05 2.4800874e-05 5.7661116e-05 2.8998321e-05 -407.14038 0 1230800 -407.14038 -407.14038 3.936673e-07 1.0479732e-06 5.1856593e-07 -3.855372e-07 -407.14038 0 1230809 -407.14038 -407.14038 -1.8115825e-07 -2.1797612e-07 -1.2982189e-07 -1.9567674e-07 -407.14038 0 Loop time of 0.329987 on 1 procs for 727 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.139918177 -407.140375621 -407.140375621 Force two-norm initial, final = 0.553322 4.13254e-10 Force max component initial, final = 0.45237 1.86894e-10 Final line search alpha, max atom move = 1 1.86894e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26543 | 0.26543 | 0.26543 | 0.0 | 80.44 Neigh | 0.0111 | 0.0111 | 0.0111 | 0.0 | 3.36 Comm | 0.013044 | 0.013044 | 0.013044 | 0.0 | 3.95 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.17 Other | | 0.03971 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1230809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230809 -407.09199 -407.09199 -60.756801 -348.38571 -115.16526 281.28057 -407.09199 0 1230900 -407.09236 -407.09236 -19.993326 -0.75020122 -26.124687 -33.105089 -407.09236 0 1231000 -407.09237 -407.09237 -0.36120048 -0.58168428 -0.82226587 0.3203487 -407.09237 0 1231100 -407.09237 -407.09237 -0.35632977 -0.17699694 -1.3029164 0.41092397 -407.09237 0 1231200 -407.09237 -407.09237 -0.00089569077 -0.0073799746 0.016944936 -0.012252034 -407.09237 0 1231300 -407.09237 -407.09237 -0.00019806784 -0.0012018385 0.00026979989 0.00033783504 -407.09237 0 1231400 -407.09237 -407.09237 -4.8810132e-05 0.00023635037 3.7284233e-05 -0.000420065 -407.09237 0 1231500 -407.09237 -407.09237 -1.8659742e-06 -2.2104018e-06 -1.75927e-06 -1.6282509e-06 -407.09237 0 1231600 -407.09237 -407.09237 3.2675307e-09 1.0027733e-08 -5.868515e-09 5.6433742e-09 -407.09237 0 1231668 -407.09237 -407.09237 1.9229507e-09 -4.7928581e-09 4.1537779e-09 6.4079321e-09 -407.09237 0 Loop time of 0.389207 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.091987899 -407.092367424 -407.092367424 Force two-norm initial, final = 0.403439 8.37002e-12 Force max component initial, final = 0.298634 5.49194e-12 Final line search alpha, max atom move = 1 5.49194e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31815 | 0.31815 | 0.31815 | 0.0 | 81.74 Neigh | 0.0064747 | 0.0064747 | 0.0064747 | 0.0 | 1.66 Comm | 0.015537 | 0.015537 | 0.015537 | 0.0 | 3.99 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.04 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.18 Other | | 0.0482 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231668 -407.06248 -407.06248 -17.623364 -192.93815 -63.642925 203.71098 -407.06248 0 1231700 -407.06268 -407.06268 -45.779786 -43.71032 -12.989062 -80.639976 -407.06268 0 1231800 -407.0627 -407.0627 -0.56596107 0.35495377 -0.8788436 -1.1739934 -407.0627 0 1231900 -407.0627 -407.0627 -0.0125192 -0.034763808 -0.057878593 0.055084802 -407.0627 0 1232000 -407.0627 -407.0627 -0.00054996796 -0.023340636 0.057490812 -0.03580008 -407.0627 0 1232100 -407.0627 -407.0627 0.00022110391 0.0011505125 -0.00011523459 -0.00037196622 -407.0627 0 1232200 -407.0627 -407.0627 7.6055823e-07 -5.8219253e-06 7.3153566e-06 7.8824342e-07 -407.0627 0 1232300 -407.0627 -407.0627 7.9902814e-09 -2.843456e-08 3.9700723e-08 1.2704682e-08 -407.0627 0 1232363 -407.0627 -407.0627 2.3171003e-09 3.5922929e-09 1.608832e-09 1.7501759e-09 -407.0627 0 Loop time of 0.315419 on 1 procs for 695 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.062484966 -407.062698495 -407.062698495 Force two-norm initial, final = 0.25321 4.3392e-12 Force max component initial, final = 0.174619 3.07959e-12 Final line search alpha, max atom move = 1 3.07959e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25658 | 0.25658 | 0.25658 | 0.0 | 81.35 Neigh | 0.0064259 | 0.0064259 | 0.0064259 | 0.0 | 2.04 Comm | 0.012494 | 0.012494 | 0.012494 | 0.0 | 3.96 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.04 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.18 Other | | 0.03923 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 1232363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232363 -407.05183 -407.05183 -5.0027733 -67.559646 -26.596433 79.147759 -407.05183 0 1232400 -407.05189 -407.05189 1.8173373 5.973775 -5.3605047 4.8387416 -407.05189 0 1232500 -407.05189 -407.05189 -1.4415446 0.13617487 -0.8331284 -3.6276803 -407.05189 0 1232600 -407.05189 -407.05189 0.55022394 -0.091561249 1.146906 0.5953271 -407.05189 0 1232700 -407.05189 -407.05189 -0.27277262 -0.26734051 -0.0016904245 -0.54928694 -407.05189 0 1232800 -407.05189 -407.05189 0.066460123 0.063092054 0.12815077 0.0081375513 -407.05189 0 1232900 -407.05189 -407.05189 0.0016430174 0.0013575335 0.0025193504 0.0010521683 -407.05189 0 1233000 -407.05189 -407.05189 5.1777458e-06 4.8809344e-06 7.5473131e-06 3.1049898e-06 -407.05189 0 1233100 -407.05189 -407.05189 -1.8736452e-08 -6.6961957e-09 -4.5549276e-08 -3.9638855e-09 -407.05189 0 1233200 -407.05189 -407.05189 1.0999692e-10 1.4687324e-09 1.0428023e-09 -2.1815439e-09 -407.05189 0 1233202 -407.05189 -407.05189 -2.0532127e-09 -3.1222814e-09 -1.8689881e-09 -1.1683685e-09 -407.05189 0 Loop time of 0.36258 on 1 procs for 839 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.051834608 -407.051888726 -407.051888726 Force two-norm initial, final = 0.0966122 3.45519e-12 Force max component initial, final = 0.0678455 2.67652e-12 Final line search alpha, max atom move = 1 2.67652e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29904 | 0.29904 | 0.29904 | 0.0 | 82.48 Neigh | 0.0029736 | 0.0029736 | 0.0029736 | 0.0 | 0.82 Comm | 0.014362 | 0.014362 | 0.014362 | 0.0 | 3.96 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.04 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.18 Other | | 0.04539 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9343 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9343 Ave neighs/atom = 80.5431 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 : 1233202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233202 -407.05953 -407.05953 4.9716067 49.034106 19.969574 -54.08886 -407.05953 0 1233300 -407.05956 -407.05956 -2.7973782 -2.6025748 -0.58788537 -5.2016744 -407.05956 0 1233400 -407.05956 -407.05956 0.2441562 0.29736761 0.10025618 0.33484482 -407.05956 0 1233500 -407.05956 -407.05956 0.048064192 -0.061867421 0.049730716 0.15632928 -407.05956 0 1233600 -407.05956 -407.05956 -0.015557764 -0.042878558 0.0058445476 -0.0096392821 -407.05956 0 1233700 -407.05956 -407.05956 0.00045015465 -0.00060489531 -0.00047696468 0.0024323239 -407.05956 0 1233800 -407.05956 -407.05956 1.4371574e-05 1.2757725e-05 1.468733e-05 1.5669667e-05 -407.05956 0 1233811 -407.05956 -407.05956 -1.6687918e-06 -1.6903936e-06 2.5753091e-07 -3.5735127e-06 -407.05956 0 Loop time of 0.271053 on 1 procs for 609 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.059528136 -407.059564689 -407.059564689 Force two-norm initial, final = 0.0690925 8.24218e-09 Force max component initial, final = 0.0463653 3.06331e-09 Final line search alpha, max atom move = 1 3.06331e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22 | 0.22 | 0.22 | 0.0 | 81.16 Neigh | 0.0065496 | 0.0065496 | 0.0065496 | 0.0 | 2.42 Comm | 0.01088 | 0.01088 | 0.01088 | 0.0 | 4.01 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.17 Other | | 0.03305 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1233811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233811 -407.08587 -407.08587 16.506513 168.30219 59.863661 -178.64631 -407.08587 0 1233900 -407.08605 -407.08605 1.6145153 0.48234764 2.4110842 1.9501142 -407.08605 0 1234000 -407.08605 -407.08605 -0.12973547 0.20551557 -0.65507439 0.060352421 -407.08605 0 1234100 -407.08605 -407.08605 -0.02191726 -0.070071634 0.085035816 -0.080715961 -407.08605 0 1234200 -407.08605 -407.08605 -0.62100165 -0.37265922 -0.81177265 -0.67857308 -407.08605 0 1234300 -407.08605 -407.08605 -0.00013344655 -0.00086740823 4.9212956e-05 0.00041785561 -407.08605 0 1234400 -407.08605 -407.08605 -1.0521943e-05 -5.4173696e-05 9.6252367e-05 -7.36445e-05 -407.08605 0 1234464 -407.08605 -407.08605 -2.2035611e-07 -3.1080631e-07 -2.5004234e-06 2.1501614e-06 -407.08605 0 Loop time of 0.297132 on 1 procs for 653 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.085872216 -407.08604787 -407.08604787 Force two-norm initial, final = 0.222745 2.84557e-09 Force max component initial, final = 0.153136 2.14334e-09 Final line search alpha, max atom move = 1 2.14334e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23634 | 0.23634 | 0.23634 | 0.0 | 79.54 Neigh | 0.012306 | 0.012306 | 0.012306 | 0.0 | 4.14 Comm | 0.012178 | 0.012178 | 0.012178 | 0.0 | 4.10 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.16 Other | | 0.03572 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234464 -407.1307 -407.1307 54.066944 314.02478 105.0945 -256.91845 -407.1307 0 1234500 -407.13101 -407.13101 -5.1775722 -8.8882828 -1.2415633 -5.4028704 -407.13101 0 1234600 -407.13103 -407.13103 -0.47478504 -2.4798063 0.66705871 0.38839248 -407.13103 0 1234700 -407.13103 -407.13103 -0.23998498 -0.076388766 -0.33203662 -0.31152954 -407.13103 0 1234800 -407.13103 -407.13103 -0.15401639 -0.31912263 -0.044789326 -0.098137218 -407.13103 0 1234900 -407.13103 -407.13103 -0.12501567 -0.1455593 -0.26120116 0.031713446 -407.13103 0 1234962 -407.13103 -407.13103 -0.053884931 -0.036201804 -0.041892405 -0.083560585 -407.13103 0 Loop time of 0.219299 on 1 procs for 498 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.130702417 -407.131033294 -407.131033294 Force two-norm initial, final = 0.366238 8.89283e-05 Force max component initial, final = 0.26918 7.16379e-05 Final line search alpha, max atom move = 1 7.16379e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17364 | 0.17364 | 0.17364 | 0.0 | 79.18 Neigh | 0.011035 | 0.011035 | 0.011035 | 0.0 | 5.03 Comm | 0.0088427 | 0.0088427 | 0.0088427 | 0.0 | 4.03 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.18 Other | | 0.02532 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234962 -407.192 -407.192 134.49919 490.76185 182.57468 -269.83894 -407.192 0 1235000 -407.19238 -407.19238 -43.774892 -25.580879 -67.293331 -38.450465 -407.19238 0 1235100 -407.1924 -407.1924 -1.8512468 -2.0628204 6.334332 -9.825252 -407.1924 0 1235200 -407.1924 -407.1924 -0.14012221 -0.24324612 0.006078948 -0.18319946 -407.1924 0 1235300 -407.1924 -407.1924 -0.12108469 -0.24265926 -0.11084154 -0.009753277 -407.1924 0 1235400 -407.1924 -407.1924 -1.0907595e-05 -3.1720684e-05 -1.80827e-05 1.7080599e-05 -407.1924 0 1235500 -407.1924 -407.1924 -6.2672808e-06 -5.9010729e-06 -6.6583316e-06 -6.2424378e-06 -407.1924 0 1235600 -407.1924 -407.1924 -4.753073e-10 -3.1932455e-09 -7.3180181e-09 9.0853418e-09 -407.1924 0 1235621 -407.1924 -407.1924 -6.7906678e-09 -2.290261e-08 -1.8733598e-09 4.4039658e-09 -407.1924 0 Loop time of 0.284269 on 1 procs for 659 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.192003866 -407.19240151 -407.19240151 Force two-norm initial, final = 0.510666 2.02877e-11 Force max component initial, final = 0.420679 1.96287e-11 Final line search alpha, max atom move = 1 1.96287e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23001 | 0.23001 | 0.23001 | 0.0 | 80.91 Neigh | 0.0089097 | 0.0089097 | 0.0089097 | 0.0 | 3.13 Comm | 0.011314 | 0.011314 | 0.011314 | 0.0 | 3.98 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.04 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.18 Other | | 0.03342 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235621 -407.26644 -407.26644 227.93568 656.29005 282.09036 -254.57338 -407.26644 0 1235700 -407.26685 -407.26685 -1.1913459 -6.0819434 8.2089585 -5.7010527 -407.26685 0 1235800 -407.26685 -407.26685 0.097938345 0.2667934 -0.076446571 0.10346821 -407.26685 0 1235900 -407.26685 -407.26685 -0.011933005 0.0010154208 -0.021237118 -0.015577319 -407.26685 0 1236000 -407.26685 -407.26685 -0.0008182652 -0.00026481357 0.00032024032 -0.0025102223 -407.26685 0 1236042 -407.26685 -407.26685 -0.0004826689 -7.8450827e-05 -0.0016642953 0.00029473943 -407.26685 0 Loop time of 0.184935 on 1 procs for 421 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.266435804 -407.266847672 -407.266847672 Force two-norm initial, final = 0.654295 2.19104e-06 Force max component initial, final = 0.562605 1.42688e-06 Final line search alpha, max atom move = 1 1.42688e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14685 | 0.14685 | 0.14685 | 0.0 | 79.41 Neigh | 0.0088353 | 0.0088353 | 0.0088353 | 0.0 | 4.78 Comm | 0.0074601 | 0.0074601 | 0.0074601 | 0.0 | 4.03 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.16 Other | | 0.02144 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 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 : 1236042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236042 -407.35077 -407.35077 320.88758 805.52112 380.92629 -223.78467 -407.35077 0 1236100 -407.35116 -407.35116 11.915978 8.5223593 1.0616174 26.163958 -407.35116 0 1236200 -407.35117 -407.35117 0.065420668 0.89541932 -2.7730143 2.073857 -407.35117 0 1236300 -407.35117 -407.35117 -0.090603026 -0.071110076 -0.1597614 -0.040937603 -407.35117 0 1236400 -407.35117 -407.35117 -0.010354674 -0.01095641 -0.0041140421 -0.015993571 -407.35117 0 1236500 -407.35117 -407.35117 -0.001141801 -0.0018869719 -0.00076638381 -0.00077204732 -407.35117 0 1236600 -407.35117 -407.35117 -8.4663392e-06 5.6054946e-06 -1.000617e-05 -2.0998342e-05 -407.35117 0 1236608 -407.35117 -407.35117 -7.7531926e-07 6.9890818e-06 -1.4953301e-06 -7.8197094e-06 -407.35117 0 Loop time of 0.265877 on 1 procs for 566 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.350770079 -407.351167174 -407.351167174 Force two-norm initial, final = 0.79044 1.15127e-08 Force max component initial, final = 0.690624 6.70716e-09 Final line search alpha, max atom move = 1 6.70716e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21447 | 0.21447 | 0.21447 | 0.0 | 80.66 Neigh | 0.0088961 | 0.0088961 | 0.0088961 | 0.0 | 3.35 Comm | 0.010429 | 0.010429 | 0.010429 | 0.0 | 3.92 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.17 Other | | 0.03154 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 1236608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236608 -407.44243 -407.44243 393.41634 918.66028 449.06828 -187.47955 -407.44243 0 1236700 -407.44279 -407.44279 0.93992428 3.8610657 -1.376938 0.33564509 -407.44279 0 1236800 -407.44279 -407.44279 -0.15063087 -0.84231821 0.45957023 -0.069144616 -407.44279 0 1236900 -407.44279 -407.44279 0.36159791 0.54757251 0.33350541 0.20371579 -407.44279 0 1237000 -407.44279 -407.44279 -0.00067891631 0.02537903 -0.012741887 -0.014673891 -407.44279 0 1237100 -407.44279 -407.44279 0.00046775986 0.0004670483 0.0003662967 0.00056993456 -407.44279 0 1237200 -407.44279 -407.44279 -3.8045128e-06 6.8818095e-06 -1.9057006e-05 7.6165832e-07 -407.44279 0 1237300 -407.44279 -407.44279 1.5057273e-08 3.4770804e-08 4.0568408e-08 -3.0167392e-08 -407.44279 0 1237400 -407.44279 -407.44279 -3.1373993e-09 -3.4064178e-09 -4.0182958e-09 -1.9874841e-09 -407.44279 0 1237433 -407.44279 -407.44279 -2.6156067e-09 -4.3206911e-09 -8.4564706e-10 -2.6804818e-09 -407.44279 0 Loop time of 0.340271 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.442425859 -407.442793454 -407.442793454 Force two-norm initial, final = 0.893177 5.01304e-12 Force max component initial, final = 0.787786 3.70451e-12 Final line search alpha, max atom move = 1 3.70451e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27665 | 0.27665 | 0.27665 | 0.0 | 81.30 Neigh | 0.0067568 | 0.0067568 | 0.0067568 | 0.0 | 1.99 Comm | 0.013805 | 0.013805 | 0.013805 | 0.0 | 4.06 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.04 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.18 Other | | 0.0423 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 27 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 : 1237433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237433 -407.53446 -407.53446 363.4661 893.71781 410.17382 -213.49331 -407.53446 0 1237500 -407.53487 -407.53487 -7.2250426 -5.3534206 -8.2704302 -8.0512769 -407.53487 0 1237600 -407.53487 -407.53487 -0.43943762 -0.74764532 0.17958096 -0.7502485 -407.53487 0 1237700 -407.53487 -407.53487 -0.069870181 -0.16267595 0.1884383 -0.23537289 -407.53487 0 1237800 -407.53487 -407.53487 0.0057382841 0.0030314071 0.0013113119 0.012872133 -407.53487 0 1237900 -407.53487 -407.53487 0.00010932453 -3.9426472e-05 7.6443692e-05 0.00029095638 -407.53487 0 1237981 -407.53487 -407.53487 -7.1649404e-06 -3.5159723e-06 -5.139114e-06 -1.2839735e-05 -407.53487 0 Loop time of 0.23421 on 1 procs for 548 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.534457013 -407.534871547 -407.534871547 Force two-norm initial, final = 0.865258 1.2299e-08 Force max component initial, final = 0.766597 1.10188e-08 Final line search alpha, max atom move = 1 1.10188e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18616 | 0.18616 | 0.18616 | 0.0 | 79.48 Neigh | 0.0094438 | 0.0094438 | 0.0094438 | 0.0 | 4.03 Comm | 0.009726 | 0.009726 | 0.009726 | 0.0 | 4.15 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.16 Other | | 0.02843 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 1237981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237981 -407.61193 -407.61193 268.17468 763.04556 301.88714 -260.40866 -407.61193 0 1238000 -407.61235 -407.61235 -36.18607 29.405318 -79.372326 -58.591202 -407.61235 0 1238100 -407.61238 -407.61238 -2.7710943 -4.441991 -1.7663435 -2.1049482 -407.61238 0 1238200 -407.61238 -407.61238 -0.012578884 0.0023651934 0.006449207 -0.046551052 -407.61238 0 1238300 -407.61238 -407.61238 -0.027304876 -0.029091368 -0.011209477 -0.041613783 -407.61238 0 1238400 -407.61238 -407.61238 0.0017262255 0.0013054434 0.0020335877 0.0018396453 -407.61238 0 1238500 -407.61238 -407.61238 -1.2236702e-07 -4.7588473e-07 2.3353053e-07 -1.2474685e-07 -407.61238 0 1238504 -407.61238 -407.61238 -1.1500155e-07 -9.7816716e-08 -1.3107404e-07 -1.161139e-07 -407.61238 0 Loop time of 0.229557 on 1 procs for 523 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.611925455 -407.612378189 -407.612378189 Force two-norm initial, final = 0.741872 2.25784e-10 Force max component initial, final = 0.654675 1.12479e-10 Final line search alpha, max atom move = 1 1.12479e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18607 | 0.18607 | 0.18607 | 0.0 | 81.05 Neigh | 0.0051553 | 0.0051553 | 0.0051553 | 0.0 | 2.25 Comm | 0.0092847 | 0.0092847 | 0.0092847 | 0.0 | 4.04 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.18 Other | | 0.02853 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 1238504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238504 -407.66022 -407.66022 322.7773 869.25773 237.06231 -137.98814 -407.66022 0 1238600 -407.66056 -407.66056 8.2131093 5.4477453 16.555104 2.6364784 -407.66056 0 1238700 -407.66056 -407.66056 -0.3018968 -0.18420393 -0.48121139 -0.24027508 -407.66056 0 1238800 -407.66057 -407.66057 0.11907826 0.10947407 0.17283406 0.074926644 -407.66057 0 1238900 -407.66057 -407.66057 0.00065484405 0.0026999832 0.0074332643 -0.0081687154 -407.66057 0 1239000 -407.66057 -407.66057 1.6817645e-08 -1.9701491e-09 1.1788985e-08 4.0634099e-08 -407.66057 0 1239100 -407.66057 -407.66057 3.6241528e-10 9.4787472e-10 -4.5634821e-09 4.7028532e-09 -407.66057 0 1239127 -407.66057 -407.66057 -3.9985927e-09 -6.5304421e-09 -3.2115501e-09 -2.253786e-09 -407.66057 0 Loop time of 0.272373 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.66022048 -407.660565271 -407.660565271 Force two-norm initial, final = 0.783879 8.97284e-12 Force max component initial, final = 0.745943 5.60264e-12 Final line search alpha, max atom move = 1 5.60264e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2191 | 0.2191 | 0.2191 | 0.0 | 80.44 Neigh | 0.0082972 | 0.0082972 | 0.0082972 | 0.0 | 3.05 Comm | 0.010958 | 0.010958 | 0.010958 | 0.0 | 4.02 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.17 Other | | 0.03347 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 1239127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239127 -407.67825 -407.67825 355.81092 855.30223 214.02091 -1.8903743 -407.67825 0 1239200 -407.67842 -407.67842 1.3115152 2.6369657 0.20678462 1.0907953 -407.67842 0 1239300 -407.67842 -407.67842 0.0022402115 -0.069835194 0.089793418 -0.01323759 -407.67842 0 1239400 -407.67842 -407.67842 0.0030328202 0.0065044275 0.0086185484 -0.0060245153 -407.67842 0 1239500 -407.67842 -407.67842 4.8100283e-05 5.0016607e-05 4.2524227e-05 5.1760014e-05 -407.67842 0 1239600 -407.67842 -407.67842 2.0775374e-07 5.6952248e-07 8.5894997e-08 -3.2156258e-08 -407.67842 0 1239677 -407.67842 -407.67842 1.82156e-09 -7.4487914e-10 4.3947578e-09 1.8148013e-09 -407.67842 0 Loop time of 0.230057 on 1 procs for 550 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 = -407.678251833 -407.678422564 -407.678422564 Force two-norm initial, final = 0.756866 4.77469e-12 Force max component initial, final = 0.734132 3.77337e-12 Final line search alpha, max atom move = 1 3.77337e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18888 | 0.18888 | 0.18888 | 0.0 | 82.10 Neigh | 0.0033922 | 0.0033922 | 0.0033922 | 0.0 | 1.47 Comm | 0.0090706 | 0.0090706 | 0.0090706 | 0.0 | 3.94 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.17 Other | | 0.02825 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1239677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239677 -407.6838 -407.6838 186.75309 400.75063 197.49105 -37.982397 -407.6838 0 1239700 -407.68389 -407.68389 -6.4057219 -5.1622048 -11.42777 -2.6271907 -407.68389 0 1239800 -407.6839 -407.6839 -0.41762949 -1.1164904 -0.37104011 0.23464204 -407.6839 0 1239900 -407.68391 -407.68391 0.82140262 -0.1537686 1.7182638 0.89971269 -407.68391 0 1240000 -407.68391 -407.68391 -0.001767492 0.0084100398 0.013811865 -0.027524381 -407.68391 0 1240093 -407.68391 -407.68391 1.3985046e-05 0.00011148778 0.00018543142 -0.00025496406 -407.68391 0 Loop time of 0.196421 on 1 procs for 416 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.683800985 -407.683906838 -407.683906838 Force two-norm initial, final = 0.385736 3.0481e-07 Force max component initial, final = 0.344065 2.18947e-07 Final line search alpha, max atom move = 1 2.18947e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15608 | 0.15608 | 0.15608 | 0.0 | 79.46 Neigh | 0.0078399 | 0.0078399 | 0.0078399 | 0.0 | 3.99 Comm | 0.0079687 | 0.0079687 | 0.0079687 | 0.0 | 4.06 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.20 Other | | 0.02407 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 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 : 1240093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240093 -407.69661 -407.69661 -93.07747 -287.68816 188.80033 -180.34457 -407.69661 0 1240100 -407.69673 -407.69673 81.63486 -112.38087 207.8376 149.44785 -407.69673 0 1240200 -407.69685 -407.69685 -2.5113343 -3.1640076 -1.9100239 -2.4599713 -407.69685 0 1240300 -407.69685 -407.69685 0.217394 -0.22218195 0.22363512 0.65072882 -407.69685 0 1240400 -407.69685 -407.69685 0.51044882 0.1563199 0.5228706 0.85215595 -407.69685 0 1240500 -407.69685 -407.69685 0.0027207978 -0.0066269359 0.057389885 -0.042600556 -407.69685 0 1240600 -407.69685 -407.69685 8.9513574e-06 -0.00052508102 9.3600104e-05 0.00045833499 -407.69685 0 1240700 -407.69685 -407.69685 -1.3029757e-06 3.9504281e-07 -3.1978281e-07 -3.984187e-06 -407.69685 0 1240800 -407.69685 -407.69685 -2.9739882e-08 -3.3258622e-07 -3.5936076e-07 6.0272734e-07 -407.69685 0 1240857 -407.69685 -407.69685 -3.7640204e-09 -8.1926014e-09 -9.4205785e-09 6.3211187e-09 -407.69685 0 Loop time of 0.325488 on 1 procs for 764 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.696607052 -407.696852656 -407.696852656 Force two-norm initial, final = 0.336341 2.88186e-11 Force max component initial, final = 0.247025 8.08689e-12 Final line search alpha, max atom move = 1 8.08689e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26306 | 0.26306 | 0.26306 | 0.0 | 80.82 Neigh | 0.0083606 | 0.0083606 | 0.0083606 | 0.0 | 2.57 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 4.07 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.04 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.17 Other | | 0.04012 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240857 -407.71271 -407.71271 -311.556 -871.59709 197.39738 -260.4683 -407.71271 0 1240900 -407.71321 -407.71321 12.995092 26.356701 29.978634 -17.350058 -407.71321 0 1240921 -407.71322 -407.71322 -2.3964247 -3.3445673 -1.2712762 -2.5734305 -407.71322 0 Loop time of 0.0458651 on 1 procs for 64 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 = -407.712705499 -407.713220824 -407.713220824 Force two-norm initial, final = 0.801221 0.00474144 Force max component initial, final = 0.748324 0.00287228 Final line search alpha, max atom move = 0.000488281 1.40248e-06 Iterations, force evaluations = 64 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028019 | 0.028019 | 0.028019 | 0.0 | 61.09 Neigh | 0.010841 | 0.010841 | 0.010841 | 0.0 | 23.64 Comm | 0.0023029 | 0.0023029 | 0.0023029 | 0.0 | 5.02 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.15 Other | | 0.00462 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240921 -407.71291 -407.71291 -267.80353 -969.5523 262.18317 -96.041476 -407.71291 0 1241000 -407.71345 -407.71345 0.17379562 -1.276989 1.4382532 0.36012271 -407.71345 0 1241100 -407.71346 -407.71346 0.76237801 0.99526899 0.66837388 0.62349116 -407.71346 0 1241200 -407.71346 -407.71346 -0.44410477 -0.29696574 -0.68094612 -0.35440245 -407.71346 0 1241300 -407.71346 -407.71346 0.13848197 0.15226286 -0.14032022 0.40350325 -407.71346 0 1241400 -407.71346 -407.71346 0.00032780273 -0.00022529827 0.00027572868 0.00093297779 -407.71346 0 1241500 -407.71346 -407.71346 1.7190187e-06 -6.426589e-06 -1.3900885e-06 1.2973734e-05 -407.71346 0 1241600 -407.71346 -407.71346 1.4069576e-08 -1.709558e-07 -2.3847358e-08 2.3701188e-07 -407.71346 0 1241700 -407.71346 -407.71346 3.6760013e-09 -2.4005959e-08 1.6190884e-08 1.8843079e-08 -407.71346 0 1241769 -407.71346 -407.71346 -6.4425193e-09 -4.4900109e-09 -7.9659798e-09 -6.8715672e-09 -407.71346 0 Loop time of 0.3453 on 1 procs for 848 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.712906303 -407.713464562 -407.713464562 Force two-norm initial, final = 0.867772 9.95759e-12 Force max component initial, final = 0.832223 6.83388e-12 Final line search alpha, max atom move = 1 6.83388e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26874 | 0.26874 | 0.26874 | 0.0 | 77.83 Neigh | 0.015975 | 0.015975 | 0.015975 | 0.0 | 4.63 Comm | 0.015249 | 0.015249 | 0.015249 | 0.0 | 4.42 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.04 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.19 Other | | 0.04455 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241769 -407.68666 -407.68666 -30.48392 -615.23309 298.12466 225.65667 -407.68666 0 1241800 -407.68732 -407.68732 -16.724253 5.9165157 -26.827348 -29.261927 -407.68732 0 1241900 -407.68736 -407.68736 10.385723 19.334575 2.4107537 9.4118388 -407.68736 0 1242000 -407.68736 -407.68736 -0.10531465 -0.23433697 -0.49364489 0.41203791 -407.68736 0 1242100 -407.68736 -407.68736 -0.17518367 -0.26579988 -0.11416603 -0.14558512 -407.68736 0 1242200 -407.68736 -407.68736 0.049554079 0.069759775 0.025221405 0.053681056 -407.68736 0 1242300 -407.68736 -407.68736 -0.0135895 -0.0037819608 -0.026339064 -0.010647476 -407.68736 0 1242400 -407.68736 -407.68736 0.0010254116 0.0080837427 -0.0029934271 -0.0020140807 -407.68736 0 1242500 -407.68736 -407.68736 0.0011791922 0.0032996894 0.0015498577 -0.0013119704 -407.68736 0 1242600 -407.68736 -407.68736 1.5576332e-07 -9.6749304e-07 1.576814e-06 -1.4203099e-07 -407.68736 0 1242700 -407.68736 -407.68736 7.9446261e-09 8.0072067e-09 2.7863148e-09 1.3040357e-08 -407.68736 0 1242794 -407.68736 -407.68736 -4.8929729e-09 9.169888e-10 -3.0580092e-09 -1.2537898e-08 -407.68736 0 Loop time of 0.400021 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.686657395 -407.687360624 -407.687360624 Force two-norm initial, final = 0.624467 1.12458e-11 Force max component initial, final = 0.527999 1.07588e-11 Final line search alpha, max atom move = 1 1.07588e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31483 | 0.31483 | 0.31483 | 0.0 | 78.70 Neigh | 0.014555 | 0.014555 | 0.014555 | 0.0 | 3.64 Comm | 0.017727 | 0.017727 | 0.017727 | 0.0 | 4.43 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.04 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.18 Other | | 0.05204 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242794 -407.73112 -407.73112 -102.17563 -266.76799 286.13163 -325.89052 -407.73112 0 1242800 -407.73146 -407.73146 -103.81656 -443.73178 69.808278 62.47383 -407.73146 0 1242900 -407.73171 -407.73171 -2.1015403 -0.37233354 -6.8762276 0.94394026 -407.73171 0 1243000 -407.73171 -407.73171 1.1117042 1.327033 -1.385411 3.3934907 -407.73171 0 1243100 -407.73171 -407.73171 0.16974085 0.0047969692 0.2731455 0.23128008 -407.73171 0 1243200 -407.73171 -407.73171 0.0034160555 0.0042553503 0.0044327285 0.0015600876 -407.73171 0 1243259 -407.73171 -407.73171 -0.00021223961 -0.00022402124 -0.00013585119 -0.00027684641 -407.73171 0 Loop time of 0.195897 on 1 procs for 465 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.731119772 -407.731709557 -407.731709557 Force two-norm initial, final = 0.444997 3.31534e-07 Force max component initial, final = 0.279687 2.37611e-07 Final line search alpha, max atom move = 1 2.37611e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14715 | 0.14715 | 0.14715 | 0.0 | 75.11 Neigh | 0.015424 | 0.015424 | 0.015424 | 0.0 | 7.87 Comm | 0.0088181 | 0.0088181 | 0.0088181 | 0.0 | 4.50 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.04 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.17 Other | | 0.0241 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243259 -407.68631 -407.68631 237.18563 -223.57079 423.01691 512.11079 -407.68631 0 1243300 -407.68791 -407.68791 9.0370131 10.073646 7.5815536 9.4558401 -407.68791 0 1243400 -407.688 -407.688 19.424926 20.11882 23.50763 14.648328 -407.688 0 1243500 -407.688 -407.688 -0.24737523 -0.89658102 0.41687319 -0.26241786 -407.688 0 1243600 -407.688 -407.688 0.17385235 0.3861903 0.25225715 -0.11689039 -407.688 0 1243700 -407.688 -407.688 1.4605397e-06 -0.0001380025 -0.00018817456 0.00033055868 -407.688 0 1243721 -407.688 -407.688 3.0703878e-05 0.00040968125 0.00050365898 -0.0008212286 -407.688 0 Loop time of 0.209875 on 1 procs for 462 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 = -407.686314594 -407.688004725 -407.688004725 Force two-norm initial, final = 0.620293 9.02178e-07 Force max component initial, final = 0.439466 7.04755e-07 Final line search alpha, max atom move = 1 7.04755e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15383 | 0.15383 | 0.15383 | 0.0 | 73.29 Neigh | 0.020432 | 0.020432 | 0.020432 | 0.0 | 9.74 Comm | 0.0095611 | 0.0095611 | 0.0095611 | 0.0 | 4.56 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.04 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.17 Other | | 0.02561 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243721 -407.6255 -407.6255 147.38189 -208.54689 158.79679 491.89575 -407.6255 0 1243800 -407.62692 -407.62692 -3.4954708 -4.9936201 -4.6956172 -0.79717514 -407.62692 0 1243900 -407.62694 -407.62694 2.464349 0.65060952 3.927765 2.8146724 -407.62694 0 1244000 -407.62694 -407.62694 0.048818532 0.21211228 -0.3345235 0.26886681 -407.62694 0 1244100 -407.62694 -407.62694 -0.042633617 0.07214618 0.024819983 -0.22486701 -407.62694 0 1244145 -407.62694 -407.62694 0.0028685023 -0.002307417 -0.0057124778 0.016625402 -407.62694 0 Loop time of 0.188729 on 1 procs for 424 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.625499799 -407.626941494 -407.626941494 Force two-norm initial, final = 0.499316 1.75196e-05 Force max component initial, final = 0.422219 1.42694e-05 Final line search alpha, max atom move = 1 1.42694e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1395 | 0.1395 | 0.1395 | 0.0 | 73.92 Neigh | 0.01851 | 0.01851 | 0.01851 | 0.0 | 9.81 Comm | 0.0084059 | 0.0084059 | 0.0084059 | 0.0 | 4.45 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.16 Other | | 0.02195 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244145 -407.55622 -407.55622 -204.21351 -569.45563 -257.94301 214.7581 -407.55622 0 1244200 -407.55674 -407.55674 5.2005322 4.3356728 4.9901627 6.2757611 -407.55674 0 1244300 -407.55676 -407.55676 -0.22010893 -3.1444925 1.2789037 1.2052619 -407.55676 0 1244400 -407.55676 -407.55676 -0.36041606 -0.54333286 -0.39084694 -0.14706839 -407.55676 0 1244500 -407.55676 -407.55676 -0.10413726 -0.19794524 -0.0085760877 -0.10589044 -407.55676 0 1244600 -407.55676 -407.55676 0.00031226422 0.00044774795 0.0002393842 0.00024966051 -407.55676 0 1244700 -407.55676 -407.55676 -1.2662343e-07 3.6824309e-07 2.7743713e-07 -1.0255505e-06 -407.55676 0 1244800 -407.55676 -407.55676 -6.628113e-09 -2.5896472e-09 -6.1241119e-09 -1.117058e-08 -407.55676 0 1244838 -407.55676 -407.55676 1.1057998e-08 2.4683601e-09 5.7502914e-09 2.4955343e-08 -407.55676 0 Loop time of 0.298379 on 1 procs for 693 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.556218541 -407.556764806 -407.556764806 Force two-norm initial, final = 0.573243 2.22226e-11 Force max component initial, final = 0.488871 2.1417e-11 Final line search alpha, max atom move = 1 2.1417e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23627 | 0.23627 | 0.23627 | 0.0 | 79.19 Neigh | 0.010513 | 0.010513 | 0.010513 | 0.0 | 3.52 Comm | 0.012637 | 0.012637 | 0.012637 | 0.0 | 4.24 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.04 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.19 Other | | 0.03829 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244838 -407.48675 -407.48675 -453.44285 -834.1913 -511.05522 -15.082029 -407.48675 0 1244900 -407.48693 -407.48693 1.439693 3.2911894 0.73360594 0.29428352 -407.48693 0 1245000 -407.48693 -407.48693 1.2912353 2.3746763 -0.49655053 1.9955802 -407.48693 0 1245100 -407.48693 -407.48693 0.55358176 1.0038752 0.1187966 0.53807352 -407.48693 0 1245200 -407.48693 -407.48693 0.37982528 1.2558759 -2.4671881 2.3507881 -407.48693 0 1245282 -407.48693 -407.48693 -0.00080089444 -0.000756855 -0.0018053026 0.00015947426 -407.48693 0 Loop time of 0.177735 on 1 procs for 444 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.486752664 -407.486926249 -407.486926249 Force two-norm initial, final = 0.84001 5.30202e-06 Force max component initial, final = 0.716058 1.54934e-06 Final line search alpha, max atom move = 1 1.54934e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14368 | 0.14368 | 0.14368 | 0.0 | 80.84 Neigh | 0.0034273 | 0.0034273 | 0.0034273 | 0.0 | 1.93 Comm | 0.0073981 | 0.0073981 | 0.0073981 | 0.0 | 4.16 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.04 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.20 Other | | 0.0228 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 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 : 1245282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245282 -407.42393 -407.42393 -465.72088 -819.02277 -519.13874 -59.001123 -407.42393 0 1245300 -407.42409 -407.42409 -3.365359 -3.3221335 -2.9631242 -3.8108194 -407.42409 0 1245400 -407.4241 -407.4241 0.15697002 -0.3457219 0.65224168 0.16439028 -407.4241 0 1245500 -407.4241 -407.4241 -0.006100151 -0.0035042455 -0.011537796 -0.0032584112 -407.4241 0 1245600 -407.4241 -407.4241 -0.00054314564 -0.00061826779 -0.00032214919 -0.00068901994 -407.4241 0 1245700 -407.4241 -407.4241 -4.5968729e-07 -3.2926774e-07 -6.2451676e-07 -4.2527737e-07 -407.4241 0 1245800 -407.4241 -407.4241 2.7154873e-08 3.8349337e-08 4.8335552e-09 3.8281726e-08 -407.4241 0 1245845 -407.4241 -407.4241 2.6246815e-09 1.9362212e-09 2.0152432e-09 3.9225801e-09 -407.4241 0 Loop time of 0.230874 on 1 procs for 563 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.423927283 -407.42409583 -407.42409583 Force two-norm initial, final = 0.833827 4.86162e-12 Force max component initial, final = 0.702812 3.36443e-12 Final line search alpha, max atom move = 1 3.36443e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18801 | 0.18801 | 0.18801 | 0.0 | 81.44 Neigh | 0.0024309 | 0.0024309 | 0.0024309 | 0.0 | 1.05 Comm | 0.0097172 | 0.0097172 | 0.0097172 | 0.0 | 4.21 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.19 Other | | 0.03018 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1245845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245845 -407.37131 -407.37131 -375.66118 -668.05086 -426.52039 -32.412301 -407.37131 0 1245900 -407.37142 -407.37142 -0.62505413 4.6670059 -2.5475223 -3.994646 -407.37142 0 1246000 -407.37142 -407.37142 -0.035551651 -0.067921721 -0.065299944 0.026566712 -407.37142 0 1246100 -407.37142 -407.37142 0.018539463 0.0087823086 0.05108481 -0.0042487309 -407.37142 0 1246200 -407.37142 -407.37142 -0.014297686 -0.016425985 -0.014064884 -0.012402189 -407.37142 0 1246300 -407.37142 -407.37142 -5.0031507e-08 2.0144681e-08 9.8158391e-08 -2.6839759e-07 -407.37142 0 1246400 -407.37142 -407.37142 1.4549912e-09 1.7293419e-09 7.1646694e-09 -4.5290377e-09 -407.37142 0 1246463 -407.37142 -407.37142 -5.1379052e-10 -2.8314269e-09 -1.1321016e-09 2.422157e-09 -407.37142 0 Loop time of 0.248914 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.371313507 -407.371418215 -407.371418215 Force two-norm initial, final = 0.680551 3.65522e-12 Force max component initial, final = 0.573071 2.4289e-12 Final line search alpha, max atom move = 1 2.4289e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20321 | 0.20321 | 0.20321 | 0.0 | 81.64 Neigh | 0.0030644 | 0.0030644 | 0.0030644 | 0.0 | 1.23 Comm | 0.010207 | 0.010207 | 0.010207 | 0.0 | 4.10 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.04 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.19 Other | | 0.03188 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 1246463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246463 -407.33196 -407.33196 -264.22837 -478.0292 -319.88449 5.2285719 -407.33196 0 1246500 -407.33202 -407.33202 -1.1240696 -0.82246755 -2.4270875 -0.12265388 -407.33202 0 1246600 -407.33202 -407.33202 0.012737485 -0.31221767 0.47096411 -0.12053398 -407.33202 0 1246700 -407.33202 -407.33202 0.026917585 0.014005154 0.026343641 0.04040396 -407.33202 0 1246725 -407.33202 -407.33202 -0.001233852 -0.0014596277 -0.0028049915 0.00056306309 -407.33202 0 Loop time of 0.115902 on 1 procs for 262 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.33196238 -407.332017693 -407.332017693 Force two-norm initial, final = 0.493339 3.96999e-06 Force max component initial, final = 0.409958 2.40533e-06 Final line search alpha, max atom move = 1 2.40533e-06 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095391 | 0.095391 | 0.095391 | 0.0 | 82.30 Neigh | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 1.27 Comm | 0.0045128 | 0.0045128 | 0.0045128 | 0.0 | 3.89 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.19 Other | | 0.01426 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 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 : 1246725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246725 -407.30978 -407.30978 -131.67554 -249.3455 -185.9745 40.293386 -407.30978 0 1246800 -407.3098 -407.3098 0.046320333 2.0594817 -2.2387454 0.31822468 -407.3098 0 1246900 -407.3098 -407.3098 0.052058117 -0.23365852 0.57130919 -0.18147632 -407.3098 0 1247000 -407.3098 -407.3098 -0.0052552252 0.44180962 -0.023172641 -0.43440266 -407.3098 0 1247100 -407.3098 -407.3098 0.027477505 0.043867878 0.058535018 -0.019970383 -407.3098 0 1247200 -407.3098 -407.3098 0.0005364076 0.0010547613 -0.00051603849 0.0010705 -407.3098 0 1247300 -407.3098 -407.3098 -3.4020608e-06 -2.6123125e-06 -4.1396941e-06 -3.4541759e-06 -407.3098 0 1247400 -407.3098 -407.3098 -4.8061535e-09 7.8805784e-09 1.3853741e-08 -3.615278e-08 -407.3098 0 1247500 -407.3098 -407.3098 -7.7516234e-10 2.6004188e-09 -2.9568935e-09 -1.9690124e-09 -407.3098 0 1247507 -407.3098 -407.3098 8.9721276e-09 4.2364098e-09 1.4286245e-08 8.3937276e-09 -407.3098 0 Loop time of 0.33342 on 1 procs for 782 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.309782633 -407.309804746 -407.309804746 Force two-norm initial, final = 0.269048 1.50546e-11 Force max component initial, final = 0.213799 1.22493e-11 Final line search alpha, max atom move = 1 1.22493e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27679 | 0.27679 | 0.27679 | 0.0 | 83.02 Neigh | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.46 Comm | 0.013093 | 0.013093 | 0.013093 | 0.0 | 3.93 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.04 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.17 Other | | 0.04128 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 1247507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247507 -407.30781 -407.30781 4.9979997 -19.205802 -15.039406 49.239207 -407.30781 0 1247600 -407.30781 -407.30781 0.22805661 0.038918828 0.10746476 0.53778624 -407.30781 0 1247700 -407.30781 -407.30781 0.049930272 -0.20037863 0.54086738 -0.19069793 -407.30781 0 1247800 -407.30781 -407.30781 -0.0067710558 -0.0085630719 -0.050099587 0.038349492 -407.30781 0 1247900 -407.30781 -407.30781 0.00032468186 -0.024040786 0.044360451 -0.019345619 -407.30781 0 1248000 -407.30781 -407.30781 2.8954327e-05 -8.7744771e-05 -2.4614646e-05 0.0001992224 -407.30781 0 1248057 -407.30781 -407.30781 0.00031304647 0.00022520926 0.00030329442 0.00041063573 -407.30781 0 Loop time of 0.247037 on 1 procs for 550 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.30780873 -407.307813839 -407.307813839 Force two-norm initial, final = 0.0475563 4.82857e-07 Force max component initial, final = 0.042216 3.52058e-07 Final line search alpha, max atom move = 1 3.52058e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20481 | 0.20481 | 0.20481 | 0.0 | 82.91 Neigh | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.42 Comm | 0.0096836 | 0.0096836 | 0.0096836 | 0.0 | 3.92 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.18 Other | | 0.03097 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248057 -407.32632 -407.32632 141.09056 209.23673 159.40885 54.626091 -407.32632 0 1248100 -407.32633 -407.32633 1.0757682 1.1371563 1.041597 1.0485512 -407.32633 0 1248200 -407.32633 -407.32633 0.032490415 -0.43058693 -0.21173541 0.73979358 -407.32633 0 1248300 -407.32633 -407.32633 0.12147583 0.0527056 0.61064117 -0.29891928 -407.32633 0 1248400 -407.32633 -407.32633 0.028002985 0.017191422 -0.09550986 0.1623274 -407.32633 0 1248500 -407.32633 -407.32633 0.00019502149 -0.0025370027 0.0014608652 0.0016612019 -407.32633 0 1248600 -407.32633 -407.32633 0.00014212806 0.00011242243 0.00018961479 0.00012434695 -407.32633 0 1248700 -407.32633 -407.32633 5.1825481e-07 7.688714e-06 3.6781955e-06 -9.8121451e-06 -407.32633 0 1248713 -407.32633 -407.32633 -8.734188e-07 -4.0172017e-07 -1.1776829e-06 -1.0408534e-06 -407.32633 0 Loop time of 0.282563 on 1 procs for 656 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 = -407.326316448 -407.326330711 -407.326330711 Force two-norm initial, final = 0.2304 1.62727e-09 Force max component initial, final = 0.179393 1.00976e-09 Final line search alpha, max atom move = 1 1.00976e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23455 | 0.23455 | 0.23455 | 0.0 | 83.01 Neigh | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 0.70 Comm | 0.010983 | 0.010983 | 0.010983 | 0.0 | 3.89 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.06 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.17 Other | | 0.03442 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1248713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248713 -407.36261 -407.36261 274.49736 439.81037 300.87434 82.807362 -407.36261 0 1248800 -407.36266 -407.36266 -0.88312927 -1.3672228 0.0087691971 -1.2909342 -407.36266 0 1248900 -407.36266 -407.36266 0.56146286 1.1902315 0.36852958 0.12562746 -407.36266 0 1248983 -407.36266 -407.36266 -0.022304561 -0.021608106 -0.0047293157 -0.04057626 -407.36266 0 Loop time of 0.117483 on 1 procs for 270 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.362605899 -407.36266013 -407.36266013 Force two-norm initial, final = 0.462524 5.20451e-05 Force max component initial, final = 0.377117 3.48009e-05 Final line search alpha, max atom move = 1 3.48009e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096607 | 0.096607 | 0.096607 | 0.0 | 82.23 Neigh | 0.0020366 | 0.0020366 | 0.0020366 | 0.0 | 1.73 Comm | 0.0045879 | 0.0045879 | 0.0045879 | 0.0 | 3.91 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.03 Modify | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.17 Other | | 0.01402 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 1248983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248983 -407.41278 -407.41278 385.35287 636.4671 410.67216 108.91935 -407.41278 0 1249000 -407.41289 -407.41289 3.6829368 6.5384291 0.55549531 3.954886 -407.41289 0 1249100 -407.41289 -407.41289 -0.20093278 -1.2834001 0.51264227 0.1679595 -407.41289 0 1249200 -407.41289 -407.41289 -0.31784186 -0.50281844 -0.062456905 -0.38825022 -407.41289 0 1249300 -407.41289 -407.41289 -0.040154159 0.018406452 -0.14897155 0.010102619 -407.41289 0 1249344 -407.41289 -407.41289 0.00175987 0.01245858 -0.011829545 0.0046505752 -407.41289 0 Loop time of 0.162401 on 1 procs for 361 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.412782672 -407.412892513 -407.412892513 Force two-norm initial, final = 0.656476 1.94246e-05 Force max component initial, final = 0.545846 1.06848e-05 Final line search alpha, max atom move = 1 1.06848e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13202 | 0.13202 | 0.13202 | 0.0 | 81.29 Neigh | 0.0019963 | 0.0019963 | 0.0019963 | 0.0 | 1.23 Comm | 0.0067196 | 0.0067196 | 0.0067196 | 0.0 | 4.14 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.05 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.18 Other | | 0.02129 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1249344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249344 -407.47363 -407.47363 474.71974 792.0692 504.73228 127.35775 -407.47363 0 1249400 -407.4738 -407.4738 -1.4755368 -2.229412 -2.3366953 0.13949696 -407.4738 0 1249500 -407.4738 -407.4738 0.013373801 0.037318713 0.086147033 -0.083344342 -407.4738 0 1249600 -407.4738 -407.4738 0.014674981 0.016608364 -0.0020906372 0.029507215 -407.4738 0 1249700 -407.4738 -407.4738 0.0032922911 0.025369298 0.023610784 -0.039103209 -407.4738 0 1249716 -407.4738 -407.4738 -0.046894928 -0.053622011 -0.035695326 -0.051367446 -407.4738 0 Loop time of 0.180523 on 1 procs for 372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.473625739 -407.473801038 -407.473801038 Force two-norm initial, final = 0.813375 7.1006e-05 Force max component initial, final = 0.679476 4.6e-05 Final line search alpha, max atom move = 1 4.6e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14306 | 0.14306 | 0.14306 | 0.0 | 79.25 Neigh | 0.0051081 | 0.0051081 | 0.0051081 | 0.0 | 2.83 Comm | 0.0076549 | 0.0076549 | 0.0076549 | 0.0 | 4.24 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.19 Other | | 0.02429 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1249716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249716 -407.54227 -407.54227 493.16052 844.77589 533.96417 100.74149 -407.54227 0 1249800 -407.54245 -407.54245 0.70161211 0.94958611 0.075255282 1.0799949 -407.54245 0 1249900 -407.54246 -407.54246 0.29838535 0.10426556 0.2037096 0.5871809 -407.54246 0 1249957 -407.54246 -407.54246 0.004209547 -0.023868657 -0.0017129294 0.038210228 -407.54246 0 Loop time of 0.108787 on 1 procs for 241 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.542270296 -407.542455067 -407.542455067 Force two-norm initial, final = 0.862154 7.46725e-05 Force max component initial, final = 0.724933 3.28053e-05 Final line search alpha, max atom move = 1 3.28053e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086873 | 0.086873 | 0.086873 | 0.0 | 79.86 Neigh | 0.0030186 | 0.0030186 | 0.0030186 | 0.0 | 2.77 Comm | 0.0045433 | 0.0045433 | 0.0045433 | 0.0 | 4.18 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.04 Modify | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.18 Other | | 0.01411 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1249957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249957 -407.61209 -407.61209 273.92333 599.95788 330.81722 -109.00511 -407.61209 0 1250000 -407.61243 -407.61243 -3.7290842 -4.2413364 -4.2167024 -2.7292138 -407.61243 0 1250100 -407.61245 -407.61245 3.4339391 2.9194885 2.4307416 4.951587 -407.61245 0 1250200 -407.61245 -407.61245 -0.26877218 0.079170914 -1.3130727 0.42758524 -407.61245 0 1250300 -407.61245 -407.61245 0.3744288 -0.1485302 0.68669067 0.58512592 -407.61245 0 1250400 -407.61245 -407.61245 -0.0058894672 0.1533705 0.018474171 -0.18951307 -407.61245 0 1250500 -407.61245 -407.61245 0.102875 0.10207081 0.087902669 0.11865151 -407.61245 0 1250600 -407.61245 -407.61245 0.0027093903 -0.017073821 0.0038382532 0.021363738 -407.61245 0 1250606 -407.61245 -407.61245 0.0081403505 -0.025791386 -0.0050990844 0.055311522 -407.61245 0 Loop time of 0.299986 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.612085779 -407.6124478 -407.6124478 Force two-norm initial, final = 0.599121 5.64295e-05 Force max component initial, final = 0.515026 4.74976e-05 Final line search alpha, max atom move = 1 4.74976e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23669 | 0.23669 | 0.23669 | 0.0 | 78.90 Neigh | 0.011154 | 0.011154 | 0.011154 | 0.0 | 3.72 Comm | 0.012657 | 0.012657 | 0.012657 | 0.0 | 4.22 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.04 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.18 Other | | 0.03882 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 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 : 1250606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250606 -407.67315 -407.67315 -95.86807 191.99004 -62.767928 -416.82632 -407.67315 0 1250700 -407.67419 -407.67419 4.9119586 2.6779129 6.1310538 5.926909 -407.67419 0 1250800 -407.67419 -407.67419 1.0572615 1.0636343 1.2217051 0.88644519 -407.67419 0 1250897 -407.6742 -407.6742 -0.010968356 -0.056172064 -0.0035089716 0.026775968 -407.6742 0 Loop time of 0.125797 on 1 procs for 291 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.673152489 -407.674195016 -407.674195016 Force two-norm initial, final = 0.416561 5.43139e-05 Force max component initial, final = 0.357886 4.82159e-05 Final line search alpha, max atom move = 1 4.82159e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096329 | 0.096329 | 0.096329 | 0.0 | 76.58 Neigh | 0.0089118 | 0.0089118 | 0.0089118 | 0.0 | 7.08 Comm | 0.0054049 | 0.0054049 | 0.0054049 | 0.0 | 4.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.17 Other | | 0.01491 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 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 : 1250897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250897 -407.71814 -407.71814 -233.28224 160.5987 -357.41176 -503.03365 -407.71814 0 1250900 -407.71827 -407.71827 52.011445 -98.935463 105.14428 149.82551 -407.71827 0 1251000 -407.71952 -407.71952 0.53791498 -0.76528941 1.7676609 0.61137344 -407.71952 0 1251100 -407.71953 -407.71953 0.15925767 -0.10028666 -0.011783472 0.58984314 -407.71953 0 1251200 -407.71953 -407.71953 0.15675713 -0.037517725 0.02362342 0.48416568 -407.71953 0 1251300 -407.71953 -407.71953 -0.067982275 -0.12969723 -0.071182634 -0.003066962 -407.71953 0 1251400 -407.71953 -407.71953 -0.00021648441 -0.00013239565 -9.6277886e-06 -0.00050742978 -407.71953 0 1251433 -407.71953 -407.71953 5.0814404e-05 -4.3670364e-05 0.00033459896 -0.00013848539 -407.71953 0 Loop time of 0.221743 on 1 procs for 536 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.718135446 -407.719526407 -407.719526407 Force two-norm initial, final = 0.564674 3.15241e-07 Force max component initial, final = 0.431865 2.8729e-07 Final line search alpha, max atom move = 1 2.8729e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16938 | 0.16938 | 0.16938 | 0.0 | 76.39 Neigh | 0.014403 | 0.014403 | 0.014403 | 0.0 | 6.50 Comm | 0.0098047 | 0.0098047 | 0.0098047 | 0.0 | 4.42 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.05 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.20 Other | | 0.02761 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251433 -407.74249 -407.74249 -79.978354 529.98126 -441.39571 -328.52061 -407.74249 0 1251500 -407.74333 -407.74333 -13.68309 -32.962316 14.322039 -22.408992 -407.74333 0 1251600 -407.74334 -407.74334 -6.954756 -6.0795598 4.9374539 -19.722162 -407.74334 0 1251700 -407.74334 -407.74334 -0.093533193 0.062770419 -0.37374837 0.030378374 -407.74334 0 1251800 -407.74334 -407.74334 -0.068350702 -0.11828595 -0.010213763 -0.076552397 -407.74334 0 1251900 -407.74334 -407.74334 0.0017277431 0.001948406 0.0010950544 0.0021397689 -407.74334 0 1252000 -407.74334 -407.74334 9.6722809e-07 4.8494706e-07 1.4444418e-06 9.7229544e-07 -407.74334 0 1252100 -407.74334 -407.74334 -6.5653946e-10 1.3155449e-09 3.6120675e-09 -6.8972308e-09 -407.74334 0 1252119 -407.74334 -407.74334 6.9951624e-09 -1.7866925e-08 7.5828452e-09 3.1269567e-08 -407.74334 0 Loop time of 0.274699 on 1 procs for 686 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.7424851 -407.743343821 -407.743343821 Force two-norm initial, final = 0.662602 3.17196e-11 Force max component initial, final = 0.454906 2.68409e-11 Final line search alpha, max atom move = 1 2.68409e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21662 | 0.21662 | 0.21662 | 0.0 | 78.86 Neigh | 0.010979 | 0.010979 | 0.010979 | 0.0 | 4.00 Comm | 0.011798 | 0.011798 | 0.011798 | 0.0 | 4.29 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.04 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.19 Other | | 0.03466 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252119 -407.74237 -407.74237 172.185 956.26954 -394.7061 -45.008432 -407.74237 0 1252193 -407.74289 -407.74289 -3.6832515 -0.42265391 -4.7129402 -5.9141604 -407.74289 0 Loop time of 0.045238 on 1 procs for 74 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 = -407.742366711 -407.742890721 -407.742890721 Force two-norm initial, final = 0.890149 0.006659 Force max component initial, final = 0.820723 0.00507682 Final line search alpha, max atom move = 0.000244141 1.23946e-06 Iterations, force evaluations = 74 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029181 | 0.029181 | 0.029181 | 0.0 | 64.50 Neigh | 0.0094447 | 0.0094447 | 0.0094447 | 0.0 | 20.88 Comm | 0.0021696 | 0.0021696 | 0.0021696 | 0.0 | 4.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.12 Other | | 0.004389 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252193 -407.72282 -407.72282 253.18847 969.35145 -341.93111 132.14509 -407.72282 0 1252200 -407.72331 -407.72331 -44.558606 -145.69243 -10.225733 22.242348 -407.72331 0 1252300 -407.72337 -407.72337 -1.7804141 -3.2470903 -2.6258759 0.53172392 -407.72337 0 1252400 -407.72338 -407.72338 -22.442242 -18.593403 -16.62271 -32.110613 -407.72338 0 1252500 -407.72338 -407.72338 0.085739457 0.86465894 0.49000022 -1.0974408 -407.72338 0 1252600 -407.72338 -407.72338 0.20649022 0.18606488 0.18746966 0.24593613 -407.72338 0 1252700 -407.72338 -407.72338 -0.029861454 -0.025378782 -0.044105986 -0.020099593 -407.72338 0 1252719 -407.72338 -407.72338 -0.033113435 -0.056474273 0.028063023 -0.070929055 -407.72338 0 Loop time of 0.232536 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.722816799 -407.723380049 -407.723380049 Force two-norm initial, final = 0.891232 8.57963e-05 Force max component initial, final = 0.832037 6.0895e-05 Final line search alpha, max atom move = 1 6.0895e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18356 | 0.18356 | 0.18356 | 0.0 | 78.94 Neigh | 0.011855 | 0.011855 | 0.011855 | 0.0 | 5.10 Comm | 0.0095153 | 0.0095153 | 0.0095153 | 0.0 | 4.09 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.17 Other | | 0.02713 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 1252719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252719 -407.70036 -407.70036 108.94506 535.56614 -338.14091 129.40995 -407.70036 0 1252800 -407.70074 -407.70074 -3.0459623 -7.7517068 -1.7676367 0.38145676 -407.70074 0 1252900 -407.70074 -407.70074 0.56306511 -0.048823421 -0.41588759 2.1539063 -407.70074 0 1253000 -407.70074 -407.70074 -0.026485006 0.046728311 -0.088431808 -0.037751523 -407.70074 0 1253100 -407.70074 -407.70074 0.088339219 0.069464613 0.012218972 0.18333407 -407.70074 0 1253200 -407.70074 -407.70074 3.9890637e-05 -3.951294e-05 4.1403524e-06 0.0001550445 -407.70074 0 1253228 -407.70074 -407.70074 -1.4855451e-05 -0.00019121698 9.5846845e-05 5.0803779e-05 -407.70074 0 Loop time of 0.217575 on 1 procs for 509 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.700358838 -407.700741354 -407.700741354 Force two-norm initial, final = 0.557882 2.1117e-07 Force max component initial, final = 0.459791 1.64115e-07 Final line search alpha, max atom move = 1 1.64115e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17227 | 0.17227 | 0.17227 | 0.0 | 79.18 Neigh | 0.010406 | 0.010406 | 0.010406 | 0.0 | 4.78 Comm | 0.0088985 | 0.0088985 | 0.0088985 | 0.0 | 4.09 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.17 Other | | 0.02555 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253228 -407.6828 -407.6828 -181.5987 -153.43339 -372.49875 -18.863957 -407.6828 0 1253300 -407.68292 -407.68292 0.63016628 0.065497023 0.82234557 1.0026563 -407.68292 0 1253400 -407.68292 -407.68292 -0.290187 -2.0837819 0.86779038 0.34543047 -407.68292 0 1253500 -407.68292 -407.68292 0.33121808 0.36402382 0.24232816 0.38730226 -407.68292 0 1253600 -407.68292 -407.68292 -0.036331041 -0.025703419 -0.06028276 -0.023006943 -407.68292 0 1253700 -407.68292 -407.68292 -0.059566458 -0.086230854 -0.020337985 -0.072130535 -407.68292 0 1253800 -407.68292 -407.68292 -0.065129073 -0.078539758 -0.11346987 -0.0033775943 -407.68292 0 1253900 -407.68292 -407.68292 -0.053455455 -0.035165212 -0.11248618 -0.012714973 -407.68292 0 1254000 -407.68292 -407.68292 -0.009637585 -0.0087541536 -0.0082815793 -0.011877022 -407.68292 0 1254029 -407.68292 -407.68292 3.6323599e-05 0.00010225463 -9.816223e-05 0.0001048784 -407.68292 0 Loop time of 0.331253 on 1 procs for 801 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.682799406 -407.682920564 -407.682920564 Force two-norm initial, final = 0.348039 1.63203e-07 Force max component initial, final = 0.319831 9.0034e-08 Final line search alpha, max atom move = 1 9.0034e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27134 | 0.27134 | 0.27134 | 0.0 | 81.91 Neigh | 0.0055633 | 0.0055633 | 0.0055633 | 0.0 | 1.68 Comm | 0.01316 | 0.01316 | 0.01316 | 0.0 | 3.97 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.04 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.19 Other | | 0.04043 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 1254029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254029 -407.65396 -407.65396 -421.16109 -788.18717 -364.15762 -111.13849 -407.65396 0 1254100 -407.6541 -407.6541 -2.6074211 -6.5828454 -3.4296693 2.1902513 -407.6541 0 1254200 -407.6541 -407.6541 -0.1177411 -0.082617725 -0.0078252522 -0.26278033 -407.6541 0 1254300 -407.6541 -407.6541 -0.33970896 -0.057784466 -0.44512586 -0.51621655 -407.6541 0 1254400 -407.6541 -407.6541 0.014335538 0.014120507 0.011079021 0.017807086 -407.6541 0 1254500 -407.6541 -407.6541 -0.0022293795 -0.0061355223 -0.0018266773 0.0012740611 -407.6541 0 1254508 -407.6541 -407.6541 -0.0052831727 -0.0062499846 -0.0033846796 -0.0062148538 -407.6541 0 Loop time of 0.196661 on 1 procs for 479 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.653957151 -407.654100259 -407.654100259 Force two-norm initial, final = 0.751588 8.12593e-06 Force max component initial, final = 0.676666 5.36603e-06 Final line search alpha, max atom move = 1 5.36603e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16068 | 0.16068 | 0.16068 | 0.0 | 81.70 Neigh | 0.0035274 | 0.0035274 | 0.0035274 | 0.0 | 1.79 Comm | 0.0078528 | 0.0078528 | 0.0078528 | 0.0 | 3.99 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.04 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.18 Other | | 0.02418 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 1254508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254508 -407.59479 -407.59479 -416.13098 -967.54428 -308.90905 28.060369 -407.59479 0 1254600 -407.59514 -407.59514 -8.8295944 -9.9513818 -10.042741 -6.4946607 -407.59514 0 1254700 -407.59515 -407.59515 0.46082104 0.80333399 0.30362702 0.27550212 -407.59515 0 1254800 -407.59515 -407.59515 0.054381311 -0.12670523 0.36676622 -0.076917057 -407.59515 0 1254900 -407.59515 -407.59515 0.550716 0.71282528 0.6517947 0.28752801 -407.59515 0 1255000 -407.59515 -407.59515 -0.069632834 -0.056731523 -0.082963187 -0.069203793 -407.59515 0 1255100 -407.59515 -407.59515 0.0011346083 0.0034648888 0.0058858862 -0.0059469502 -407.59515 0 1255200 -407.59515 -407.59515 -6.5950264e-05 -0.0012341183 0.0004557179 0.00058054965 -407.59515 0 1255300 -407.59515 -407.59515 -2.8040638e-05 -5.083914e-05 -3.4064924e-05 7.8214917e-07 -407.59515 0 1255400 -407.59515 -407.59515 1.0437014e-08 1.7675269e-08 1.1415777e-09 1.2494194e-08 -407.59515 0 1255500 -407.59515 -407.59515 3.0246063e-09 2.1662875e-09 5.0803926e-09 1.8271389e-09 -407.59515 0 1255534 -407.59515 -407.59515 2.2065534e-09 6.335426e-10 2.7486499e-09 3.2374677e-09 -407.59515 0 Loop time of 0.422109 on 1 procs for 1026 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.594788074 -407.595147043 -407.595147043 Force two-norm initial, final = 0.873635 4.26376e-12 Force max component initial, final = 0.830404 2.77734e-12 Final line search alpha, max atom move = 1 2.77734e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34809 | 0.34809 | 0.34809 | 0.0 | 82.46 Neigh | 0.0039959 | 0.0039959 | 0.0039959 | 0.0 | 0.95 Comm | 0.016727 | 0.016727 | 0.016727 | 0.0 | 3.96 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.18 Other | | 0.05237 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 1255534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255534 -407.50677 -407.50677 -373.36628 -971.79843 -323.64259 175.34217 -407.50677 0 1255600 -407.50721 -407.50721 -1.2326361 3.4073161 -0.52831999 -6.5769045 -407.50721 0 1255700 -407.50721 -407.50721 -0.173073 -0.42443684 0.15666127 -0.25144343 -407.50721 0 1255800 -407.50721 -407.50721 -0.16594488 0.023326561 -0.20429795 -0.31686326 -407.50721 0 1255900 -407.50721 -407.50721 -0.00015716348 -0.011641017 0.016716975 -0.0055474477 -407.50721 0 1256000 -407.50721 -407.50721 -2.9691717e-05 3.2350039e-05 -0.00028517594 0.00016375075 -407.50721 0 1256059 -407.50721 -407.50721 -7.9083156e-06 -1.1462666e-05 -5.5780235e-06 -6.6842576e-06 -407.50721 0 Loop time of 0.22075 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.506770095 -407.507214641 -407.507214641 Force two-norm initial, final = 0.893989 1.64423e-08 Force max component initial, final = 0.833821 9.83774e-09 Final line search alpha, max atom move = 1 9.83774e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17531 | 0.17531 | 0.17531 | 0.0 | 79.42 Neigh | 0.0094051 | 0.0094051 | 0.0094051 | 0.0 | 4.26 Comm | 0.0091257 | 0.0091257 | 0.0091257 | 0.0 | 4.13 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.03 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.16 Other | | 0.02647 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256059 -407.40648 -407.40648 -438.8253 -1082.5951 -417.90899 184.02819 -407.40648 0 1256100 -407.40694 -407.40694 -11.319841 -12.060484 -12.492641 -9.4063979 -407.40694 0 1256200 -407.40695 -407.40695 -2.3279563 -1.0449465 -3.1055075 -2.8334148 -407.40695 0 1256300 -407.40695 -407.40695 0.0034749657 0.023326423 0.023358938 -0.036260465 -407.40695 0 1256400 -407.40695 -407.40695 -0.01380286 0.010788302 -0.050689505 -0.0015073788 -407.40695 0 1256500 -407.40695 -407.40695 0.0028886696 0.0040718432 0.0086376911 -0.0040435254 -407.40695 0 1256600 -407.40695 -407.40695 0.0002441454 0.00030547276 0.00022958536 0.00019737808 -407.40695 0 1256700 -407.40695 -407.40695 4.1196783e-07 3.4745021e-06 1.3998585e-06 -3.6384572e-06 -407.40695 0 1256768 -407.40695 -407.40695 -4.3940122e-08 -3.9580568e-07 1.5298409e-07 1.1100122e-07 -407.40695 0 Loop time of 0.299196 on 1 procs for 709 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.406483921 -407.406951303 -407.406951303 Force two-norm initial, final = 1.00967 3.79629e-10 Force max component initial, final = 0.928656 3.39611e-10 Final line search alpha, max atom move = 1 3.39611e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24 | 0.24 | 0.24 | 0.0 | 80.22 Neigh | 0.010147 | 0.010147 | 0.010147 | 0.0 | 3.39 Comm | 0.012226 | 0.012226 | 0.012226 | 0.0 | 4.09 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.18 Other | | 0.03618 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256768 -407.3087 -407.3087 -387.20008 -991.13501 -419.51425 249.04903 -407.3087 0 1256800 -407.30924 -407.30924 -8.9093724 -10.060309 -4.640203 -12.027605 -407.30924 0 1256900 -407.30926 -407.30926 -0.35590663 0.36713426 -5.9638572 4.529003 -407.30926 0 1257000 -407.30926 -407.30926 -0.054885396 0.10057743 -0.060128019 -0.2051056 -407.30926 0 1257100 -407.30926 -407.30926 0.0009215002 0.0052740091 -0.019909726 0.017400218 -407.30926 0 1257200 -407.30926 -407.30926 -0.0030410016 -0.0024069775 -0.0040339462 -0.0026820812 -407.30926 0 1257300 -407.30926 -407.30926 -1.7523699e-05 -2.147516e-06 -2.1931689e-05 -2.8491891e-05 -407.30926 0 1257400 -407.30926 -407.30926 -3.6457899e-07 -3.4051215e-07 1.8177475e-07 -9.3499957e-07 -407.30926 0 1257500 -407.30926 -407.30926 -1.7337029e-08 -1.2669324e-07 -1.1143823e-08 8.5825972e-08 -407.30926 0 Loop time of 0.313016 on 1 procs for 732 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 = -407.308700743 -407.309263434 -407.309263434 Force two-norm initial, final = 0.950343 1.34271e-10 Force max component initial, final = 0.849958 1.08674e-10 Final line search alpha, max atom move = 1 1.08674e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25243 | 0.25243 | 0.25243 | 0.0 | 80.64 Neigh | 0.0094597 | 0.0094597 | 0.0094597 | 0.0 | 3.02 Comm | 0.012674 | 0.012674 | 0.012674 | 0.0 | 4.05 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.04 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.17 Other | | 0.0378 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 1257500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257500 -407.21948 -407.21948 -255.00545 -791.57201 -327.67412 354.22979 -407.21948 0 1257600 -407.2202 -407.2202 -2.037608 -1.8101977 -2.99325 -1.3093762 -407.2202 0 1257700 -407.2202 -407.2202 -0.2597981 -0.10900733 -0.39451081 -0.27587617 -407.2202 0 1257800 -407.2202 -407.2202 0.030106018 -0.19298501 0.135569 0.14773407 -407.2202 0 1257891 -407.2202 -407.2202 -0.0034274271 -0.0016324119 -0.0018267955 -0.0068230739 -407.2202 0 Loop time of 0.173671 on 1 procs for 391 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.219483633 -407.220201952 -407.220201952 Force two-norm initial, final = 0.800711 6.22788e-06 Force max component initial, final = 0.678657 5.84741e-06 Final line search alpha, max atom move = 1 5.84741e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13404 | 0.13404 | 0.13404 | 0.0 | 77.18 Neigh | 0.012364 | 0.012364 | 0.012364 | 0.0 | 7.12 Comm | 0.0072496 | 0.0072496 | 0.0072496 | 0.0 | 4.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.17 Other | | 0.01968 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257891 -407.14132 -407.14132 -155.37112 -629.96107 -225.94783 389.79553 -407.14132 0 1257900 -407.14192 -407.14192 -12.227512 9.9566097 24.813196 -71.452342 -407.14192 0 1258000 -407.14208 -407.14208 0.37437825 -7.8265548 -0.88886776 9.8385573 -407.14208 0 1258100 -407.14209 -407.14209 -1.1532219 -0.97615464 -1.8398819 -0.64362906 -407.14209 0 1258200 -407.14209 -407.14209 -0.22444822 -0.33460914 -0.30066281 -0.038072727 -407.14209 0 1258300 -407.14209 -407.14209 0.0014627029 0.0035965573 0.0039181412 -0.0031265899 -407.14209 0 1258400 -407.14209 -407.14209 -5.3103506e-07 2.044902e-06 -9.0430794e-07 -2.7336993e-06 -407.14209 0 1258401 -407.14209 -407.14209 6.43117e-06 9.8190279e-06 2.8705482e-06 6.6039339e-06 -407.14209 0 Loop time of 0.233479 on 1 procs for 510 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 = -407.141323896 -407.142085456 -407.142085456 Force two-norm initial, final = 0.672135 1.04546e-08 Force max component initial, final = 0.540025 8.41932e-09 Final line search alpha, max atom move = 1 8.41932e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1827 | 0.1827 | 0.1827 | 0.0 | 78.25 Neigh | 0.013773 | 0.013773 | 0.013773 | 0.0 | 5.90 Comm | 0.0095267 | 0.0095267 | 0.0095267 | 0.0 | 4.08 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.04 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.16 Other | | 0.02701 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258401 -407.07741 -407.07741 -74.264955 -466.38859 -138.25015 381.84388 -407.07741 0 1258500 -407.0781 -407.0781 -1.1986676 -0.48561412 1.027956 -4.1383447 -407.0781 0 1258600 -407.0781 -407.0781 -0.29054278 -0.37980571 -0.3492508 -0.14257183 -407.0781 0 1258700 -407.0781 -407.0781 -0.016510453 -0.065219124 0.014999756 0.00068801083 -407.0781 0 1258800 -407.0781 -407.0781 0.024812567 0.15649226 -0.059824732 -0.022229827 -407.0781 0 1258839 -407.0781 -407.0781 -0.00050768803 -0.0018282773 -0.0013196596 0.0016248728 -407.0781 0 Loop time of 0.198238 on 1 procs for 438 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.077411089 -407.078103304 -407.078103304 Force two-norm initial, final = 0.53989 4.98634e-06 Force max component initial, final = 0.399781 1.56753e-06 Final line search alpha, max atom move = 1 1.56753e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15585 | 0.15585 | 0.15585 | 0.0 | 78.62 Neigh | 0.011003 | 0.011003 | 0.011003 | 0.0 | 5.55 Comm | 0.0081265 | 0.0081265 | 0.0081265 | 0.0 | 4.10 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.19 Other | | 0.02283 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258839 -407.03065 -407.03065 -11.594735 -296.06398 -80.417844 341.69762 -407.03065 0 1258900 -407.03118 -407.03118 -13.982819 -4.5097277 -2.4921743 -34.946554 -407.03118 0 1259000 -407.03119 -407.03119 -0.69247136 -0.78871214 -1.0308427 -0.25785925 -407.03119 0 1259100 -407.03119 -407.03119 0.16477458 -0.26376611 0.26118026 0.49690958 -407.03119 0 1259200 -407.03119 -407.03119 -0.28943514 0.085685487 -0.62232129 -0.33166961 -407.03119 0 1259300 -407.03119 -407.03119 -0.19232601 -0.2633328 -0.027810776 -0.28583447 -407.03119 0 1259400 -407.03119 -407.03119 -0.14121522 -0.061130246 -0.36877081 0.0062554077 -407.03119 0 1259500 -407.03119 -407.03119 -0.13898281 -0.22388547 -0.0010103867 -0.19205258 -407.03119 0 1259600 -407.03119 -407.03119 -0.0015651951 0.0031192223 -0.0055289789 -0.0022858286 -407.03119 0 1259603 -407.03119 -407.03119 -0.028796977 -0.022438862 -0.0025445104 -0.061407559 -407.03119 0 Loop time of 0.331859 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.030654774 -407.031193764 -407.031193764 Force two-norm initial, final = 0.404185 5.80299e-05 Force max component initial, final = 0.292897 5.26305e-05 Final line search alpha, max atom move = 1 5.26305e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26559 | 0.26559 | 0.26559 | 0.0 | 80.03 Neigh | 0.012784 | 0.012784 | 0.012784 | 0.0 | 3.85 Comm | 0.013433 | 0.013433 | 0.013433 | 0.0 | 4.05 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.04 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.17 Other | | 0.03938 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259603 -407.00255 -407.00255 8.208173 -160.38027 -50.997974 236.00276 -407.00255 0 1259700 -407.00283 -407.00283 5.2974653 7.7916617 -17.090994 25.191729 -407.00283 0 1259800 -407.00283 -407.00283 -0.1794314 -0.50753528 -0.23931874 0.20855983 -407.00283 0 1259900 -407.00283 -407.00283 -0.2754172 0.18109565 -0.55160534 -0.45574191 -407.00283 0 1259949 -407.00283 -407.00283 0.0022042988 0.0094794655 0.010904534 -0.013771103 -407.00283 0 Loop time of 0.159642 on 1 procs for 346 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.002548527 -407.002830048 -407.002830048 Force two-norm initial, final = 0.25729 2.57225e-05 Force max component initial, final = 0.202304 1.18039e-05 Final line search alpha, max atom move = 1 1.18039e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12323 | 0.12323 | 0.12323 | 0.0 | 77.19 Neigh | 0.010962 | 0.010962 | 0.010962 | 0.0 | 6.87 Comm | 0.0066397 | 0.0066397 | 0.0066397 | 0.0 | 4.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.18 Other | | 0.01848 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259949 -406.99254 -406.99254 3.1981482 -57.524419 -20.877854 87.996718 -406.99254 0 1260000 -406.9926 -406.9926 1.6266935 2.8264952 0.37311876 1.6804666 -406.9926 0 1260100 -406.99261 -406.99261 -1.2003481 -1.123985 -1.507528 -0.96953121 -406.99261 0 1260200 -406.99261 -406.99261 -0.59754065 -0.56686205 -0.54188651 -0.68387339 -406.99261 0 1260300 -406.99261 -406.99261 -0.2823687 -0.32619511 -0.21727603 -0.30363496 -406.99261 0 1260400 -406.99261 -406.99261 0.61089445 0.63377552 0.81795472 0.38095309 -406.99261 0 1260500 -406.99261 -406.99261 0.025025205 -0.12737308 0.10764703 0.094801666 -406.99261 0 1260600 -406.99261 -406.99261 -0.046551446 -0.059825177 -0.12460524 0.044776076 -406.99261 0 1260700 -406.99261 -406.99261 0.00013421504 -0.010867844 0.0074942628 0.0037762268 -406.99261 0 1260800 -406.99261 -406.99261 0.00017682825 0.00035862608 -6.6113614e-06 0.00017847002 -406.99261 0 1260839 -406.99261 -406.99261 1.2065561e-05 -3.9752245e-06 2.8560917e-05 1.1610989e-05 -406.99261 0 Loop time of 0.366777 on 1 procs for 890 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.992540433 -406.992605623 -406.992605623 Force two-norm initial, final = 0.0974271 4.49575e-08 Force max component initial, final = 0.0754345 2.4484e-08 Final line search alpha, max atom move = 1 2.4484e-08 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30356 | 0.30356 | 0.30356 | 0.0 | 82.76 Neigh | 0.0023913 | 0.0023913 | 0.0023913 | 0.0 | 0.65 Comm | 0.014417 | 0.014417 | 0.014417 | 0.0 | 3.93 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.19 Other | | 0.04559 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 1260839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260839 -406.99971 -406.99971 -1.437131 40.57621 15.183002 -60.070605 -406.99971 0 1260900 -406.99975 -406.99975 -2.2744727 -2.1708745 -1.7603627 -2.8921809 -406.99975 0 1261000 -406.99975 -406.99975 -0.49160548 0.23454712 -0.52388786 -1.1854757 -406.99975 0 1261100 -406.99975 -406.99975 0.015823265 -0.00075829749 0.02669507 0.021533022 -406.99975 0 1261200 -406.99975 -406.99975 0.00042319947 -0.01468652 0.007926105 0.008030013 -406.99975 0 1261299 -406.99975 -406.99975 2.4853334e-06 -0.00014798767 -1.220838e-05 0.00016765205 -406.99975 0 Loop time of 0.192492 on 1 procs for 460 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.99970585 -406.99974945 -406.99974945 Force two-norm initial, final = 0.0686419 1.92891e-07 Force max component initial, final = 0.0514957 1.43723e-07 Final line search alpha, max atom move = 1 1.43723e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15845 | 0.15845 | 0.15845 | 0.0 | 82.31 Neigh | 0.0029881 | 0.0029881 | 0.0029881 | 0.0 | 1.55 Comm | 0.0075071 | 0.0075071 | 0.0075071 | 0.0 | 3.90 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.19 Other | | 0.02309 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1261299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261299 -407.02462 -407.02462 -5.6658891 140.43692 48.790364 -206.22495 -407.02462 0 1261300 -407.02464 -407.02464 10.605797 18.49236 -3.2601834 16.585214 -407.02464 0 1261400 -407.02485 -407.02485 -0.58495079 1.9736527 -4.0550392 0.32653409 -407.02485 0 1261500 -407.02485 -407.02485 -0.14220595 1.3269585 -1.5823874 -0.171189 -407.02485 0 1261600 -407.02485 -407.02485 -0.058937495 0.73786616 -0.32752804 -0.5871506 -407.02485 0 1261700 -407.02485 -407.02485 0.75803796 0.49710462 0.9328609 0.84414837 -407.02485 0 1261800 -407.02485 -407.02485 0.17416969 0.23775948 0.096555072 0.18819452 -407.02485 0 1261900 -407.02485 -407.02485 0.016296671 0.010547415 0.03266066 0.0056819385 -407.02485 0 1261904 -407.02485 -407.02485 0.069375052 0.042696138 0.081513585 0.083915432 -407.02485 0 Loop time of 0.263451 on 1 procs for 605 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.024620528 -407.024852268 -407.024852268 Force two-norm initial, final = 0.225905 0.000122175 Force max component initial, final = 0.176785 7.19408e-05 Final line search alpha, max atom move = 1 7.19408e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.213 | 0.213 | 0.213 | 0.0 | 80.85 Neigh | 0.0078475 | 0.0078475 | 0.0078475 | 0.0 | 2.98 Comm | 0.010656 | 0.010656 | 0.010656 | 0.0 | 4.04 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.03 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.17 Other | | 0.0314 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1261904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261904 -407.06806 -407.06806 9.2333959 265.99705 78.405524 -316.70239 -407.06806 0 1262000 -407.06854 -407.06854 -1.593422 -2.9638092 1.9829189 -3.7993757 -407.06854 0 1262100 -407.06854 -407.06854 0.020379392 -0.14866085 -0.069725232 0.27952425 -407.06854 0 1262200 -407.06854 -407.06854 -0.14321894 -0.17123386 -0.091764675 -0.16665828 -407.06854 0 1262300 -407.06854 -407.06854 0.20433176 0.27209401 0.11629414 0.22460713 -407.06854 0 1262400 -407.06854 -407.06854 0.0027314322 0.018173605 -0.0045184671 -0.0054608414 -407.06854 0 1262500 -407.06854 -407.06854 0.017706992 0.026746071 0.0037498903 0.022625014 -407.06854 0 1262600 -407.06854 -407.06854 0.012686662 0.037917929 0.0035430817 -0.0034010249 -407.06854 0 1262700 -407.06854 -407.06854 0.00037392801 0.0030410945 -0.0012423908 -0.00067691972 -407.06854 0 1262800 -407.06854 -407.06854 -6.5489469e-06 -7.3772602e-06 -3.8505428e-06 -8.4190378e-06 -407.06854 0 1262900 -407.06854 -407.06854 -4.7676132e-07 -1.7768944e-06 1.9933701e-06 -1.6467596e-06 -407.06854 0 1263000 -407.06854 -407.06854 5.2509856e-08 1.301261e-07 5.1933714e-08 -2.4530244e-08 -407.06854 0 1263068 -407.06854 -407.06854 -6.4136016e-09 -8.3590713e-09 -1.1933982e-08 1.0522479e-09 -407.06854 0 Loop time of 0.495359 on 1 procs for 1164 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.068064158 -407.068542946 -407.068542946 Force two-norm initial, final = 0.370783 1.41226e-11 Force max component initial, final = 0.271483 1.02298e-11 Final line search alpha, max atom move = 1 1.02298e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40686 | 0.40686 | 0.40686 | 0.0 | 82.13 Neigh | 0.0074728 | 0.0074728 | 0.0074728 | 0.0 | 1.51 Comm | 0.019464 | 0.019464 | 0.019464 | 0.0 | 3.93 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.17 Other | | 0.06053 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1263068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263068 -407.12905 -407.12905 65.867381 428.49803 127.57655 -358.47244 -407.12905 0 1263100 -407.12964 -407.12964 -7.7934594 -22.329401 -5.8821665 4.8311896 -407.12964 0 1263200 -407.12968 -407.12968 2.7133687 1.0827384 3.4205839 3.6367839 -407.12968 0 1263300 -407.12968 -407.12968 -0.39856038 -0.34404502 -0.1771252 -0.67451094 -407.12968 0 1263400 -407.12968 -407.12968 -0.11126932 -0.082533795 -0.093263577 -0.15801057 -407.12968 0 1263500 -407.12968 -407.12968 0.054864195 0.047534002 0.062067706 0.054990877 -407.12968 0 1263600 -407.12968 -407.12968 0.0030035152 0.017116322 -0.0079008949 -0.00020488111 -407.12968 0 1263607 -407.12968 -407.12968 -0.027686531 -0.010355077 -0.050367071 -0.022337445 -407.12968 0 Loop time of 0.240678 on 1 procs for 539 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.129051317 -407.129683749 -407.129683749 Force two-norm initial, final = 0.500754 4.91994e-05 Force max component initial, final = 0.367303 4.31748e-05 Final line search alpha, max atom move = 1 4.31748e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18993 | 0.18993 | 0.18993 | 0.0 | 78.91 Neigh | 0.012621 | 0.012621 | 0.012621 | 0.0 | 5.24 Comm | 0.0098119 | 0.0098119 | 0.0098119 | 0.0 | 4.08 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.04 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.17 Other | | 0.02782 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 51 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263607 -407.20476 -407.20476 146.76049 593.00756 207.66274 -360.38883 -407.20476 0 1263700 -407.20544 -407.20544 -7.1736036 -11.369299 -3.3741142 -6.7773972 -407.20544 0 1263800 -407.20544 -407.20544 0.024317566 -0.26506328 0.11218018 0.22583579 -407.20544 0 1263900 -407.20544 -407.20544 -0.0074291797 -0.020078338 -0.016753767 0.014544566 -407.20544 0 1264000 -407.20544 -407.20544 0.0028531125 -0.019330332 0.021039158 0.0068505111 -407.20544 0 1264100 -407.20544 -407.20544 4.5682613e-06 2.2858063e-06 2.2772351e-06 9.1417424e-06 -407.20544 0 1264197 -407.20544 -407.20544 3.3422474e-09 1.0647922e-07 5.552224e-08 -1.5197472e-07 -407.20544 0 Loop time of 0.274159 on 1 procs for 590 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.204757073 -407.205439297 -407.205439297 Force two-norm initial, final = 0.628785 1.67394e-10 Force max component initial, final = 0.508318 1.30308e-10 Final line search alpha, max atom move = 1 1.30308e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21943 | 0.21943 | 0.21943 | 0.0 | 80.04 Neigh | 0.010259 | 0.010259 | 0.010259 | 0.0 | 3.74 Comm | 0.011001 | 0.011001 | 0.011001 | 0.0 | 4.01 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.18 Other | | 0.0329 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264197 -407.29192 -407.29192 245.62793 754.9597 309.7589 -327.83481 -407.29192 0 1264200 -407.2921 -407.2921 55.585 63.392593 37.113822 66.248584 -407.2921 0 1264300 -407.29256 -407.29256 -8.2253647 -19.808334 -1.3601725 -3.5075872 -407.29256 0 1264400 -407.29256 -407.29256 1.5023456 1.4957036 -0.26005744 3.2713905 -407.29256 0 1264500 -407.29256 -407.29256 -0.0023704278 0.019652329 0.09490856 -0.12167217 -407.29256 0 1264600 -407.29256 -407.29256 0.010710803 0.018703799 -0.0009181205 0.01434673 -407.29256 0 1264700 -407.29256 -407.29256 0.00011198621 0.00012387461 0.00071614264 -0.00050405861 -407.29256 0 1264800 -407.29256 -407.29256 1.062217e-05 2.502437e-05 -2.2667694e-05 2.9509834e-05 -407.29256 0 1264900 -407.29256 -407.29256 6.4634265e-07 1.036815e-06 2.6135399e-06 -1.711327e-06 -407.29256 0 1265000 -407.29256 -407.29256 -1.2397592e-07 8.2885792e-08 -3.3755119e-07 -1.1726235e-07 -407.29256 0 1265100 -407.29256 -407.29256 -1.9620968e-11 7.330362e-09 -6.2375094e-09 -1.1517155e-09 -407.29256 0 1265181 -407.29256 -407.29256 -3.4769843e-09 -3.5301937e-09 -3.7443703e-09 -3.1563888e-09 -407.29256 0 Loop time of 0.420584 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.291917852 -407.292560526 -407.292560526 Force two-norm initial, final = 0.759477 5.52338e-12 Force max component initial, final = 0.647181 3.21023e-12 Final line search alpha, max atom move = 1 3.21023e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34409 | 0.34409 | 0.34409 | 0.0 | 81.81 Neigh | 0.0092905 | 0.0092905 | 0.0092905 | 0.0 | 2.21 Comm | 0.016544 | 0.016544 | 0.016544 | 0.0 | 3.93 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.17 Other | | 0.04982 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265181 -407.38823 -407.38823 368.31555 949.89273 407.45185 -252.39791 -407.38823 0 1265200 -407.38872 -407.38872 11.36418 0.92859176 30.757462 2.4064873 -407.38872 0 1265300 -407.38876 -407.38876 -0.12325526 -0.5639965 0.15785763 0.036373102 -407.38876 0 1265400 -407.38876 -407.38876 0.38350317 0.20190385 0.83887244 0.10973323 -407.38876 0 1265500 -407.38876 -407.38876 0.25251822 0.11500681 0.52657491 0.11597293 -407.38876 0 1265600 -407.38876 -407.38876 0.08180616 0.089030619 0.049661248 0.10672661 -407.38876 0 1265700 -407.38876 -407.38876 -0.024613323 -0.044159137 0.0085593477 -0.03824018 -407.38876 0 1265800 -407.38876 -407.38876 -0.00058320356 0.0034746061 0.0012057875 -0.0064300043 -407.38876 0 1265900 -407.38876 -407.38876 3.7230107e-06 7.9823898e-06 -3.4377234e-05 3.7563877e-05 -407.38876 0 1265911 -407.38876 -407.38876 1.3106866e-06 4.5828818e-06 1.8000394e-05 -1.8651216e-05 -407.38876 0 Loop time of 0.308211 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.388233601 -407.388759587 -407.388759587 Force two-norm initial, final = 0.915104 2.48786e-08 Force max component initial, final = 0.814398 1.59986e-08 Final line search alpha, max atom move = 1 1.59986e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24608 | 0.24608 | 0.24608 | 0.0 | 79.84 Neigh | 0.011256 | 0.011256 | 0.011256 | 0.0 | 3.65 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 4.13 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.04 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.18 Other | | 0.03747 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265911 -407.48888 -407.48888 420.3813 1057.9812 419.1929 -216.03018 -407.48888 0 1266000 -407.48935 -407.48935 0.36304276 0.0969356 0.80280843 0.18938425 -407.48935 0 1266100 -407.48935 -407.48935 -0.061472911 -0.12837578 -0.30608729 0.25004434 -407.48935 0 1266200 -407.48935 -407.48935 -0.0011190295 -0.0033562628 0.00086571245 -0.00086653822 -407.48935 0 1266300 -407.48935 -407.48935 3.9259216e-06 1.0071398e-05 6.194757e-06 -4.4883901e-06 -407.48935 0 1266400 -407.48935 -407.48935 2.1746546e-09 -7.5112021e-10 7.0297554e-09 2.4532862e-10 -407.48935 0 1266442 -407.48935 -407.48935 1.3719806e-08 1.3088673e-08 8.7790888e-09 1.9291656e-08 -407.48935 0 Loop time of 0.221281 on 1 procs for 531 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.488875461 -407.489352301 -407.489352301 Force two-norm initial, final = 0.99511 2.27349e-11 Force max component initial, final = 0.907281 1.65527e-11 Final line search alpha, max atom move = 1 1.65527e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17701 | 0.17701 | 0.17701 | 0.0 | 79.99 Neigh | 0.0079312 | 0.0079312 | 0.0079312 | 0.0 | 3.58 Comm | 0.0090575 | 0.0090575 | 0.0090575 | 0.0 | 4.09 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.19 Other | | 0.02679 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266442 -407.58059 -407.58059 343.46963 959.44895 328.92217 -257.96222 -407.58059 0 1266500 -407.58111 -407.58111 15.170673 15.905539 12.642259 16.964222 -407.58111 0 1266600 -407.58112 -407.58112 3.0141049 4.2008172 0.69726673 4.1442307 -407.58112 0 1266700 -407.58112 -407.58112 -0.019054758 -0.018364161 -0.030591859 -0.0082082558 -407.58112 0 1266800 -407.58112 -407.58112 0.00012260776 -0.0015893496 0.0039650354 -0.0020078625 -407.58112 0 1266900 -407.58112 -407.58112 -6.7005203e-09 2.1126716e-08 8.7009332e-09 -4.992921e-08 -407.58112 0 1267000 -407.58112 -407.58112 -1.0926316e-08 1.064779e-08 -9.6647418e-09 -3.3761995e-08 -407.58112 0 1267059 -407.58112 -407.58112 1.5528493e-09 1.2236573e-09 8.6061504e-10 2.5742754e-09 -407.58112 0 Loop time of 0.259877 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.580590243 -407.581121978 -407.581121978 Force two-norm initial, final = 0.900368 2.85162e-12 Force max component initial, final = 0.823015 2.2093e-12 Final line search alpha, max atom move = 1 2.2093e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20624 | 0.20624 | 0.20624 | 0.0 | 79.36 Neigh | 0.011228 | 0.011228 | 0.011228 | 0.0 | 4.32 Comm | 0.010722 | 0.010722 | 0.010722 | 0.0 | 4.13 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.17 Other | | 0.03116 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267059 -407.64605 -407.64605 356.28742 949.75244 296.4563 -177.34648 -407.64605 0 1267100 -407.64645 -407.64645 9.9071519 11.376069 2.1160819 16.229305 -407.64645 0 1267200 -407.64647 -407.64647 2.7260349 4.9507167 -0.42699852 3.6543866 -407.64647 0 1267300 -407.64647 -407.64647 0.66852231 1.4906868 -0.039011154 0.55389123 -407.64647 0 1267400 -407.64647 -407.64647 -0.23143862 -0.62150644 0.33804356 -0.41085298 -407.64647 0 1267500 -407.64647 -407.64647 -0.12996908 -0.14954206 -0.11514998 -0.12521518 -407.64647 0 1267600 -407.64647 -407.64647 0.047632091 0.028459603 0.079330382 0.035106289 -407.64647 0 1267700 -407.64647 -407.64647 0.0036849276 0.012371684 0.027523153 -0.028840055 -407.64647 0 1267800 -407.64647 -407.64647 0.00083989116 0.0015132377 0.00020488833 0.00080154748 -407.64647 0 1267855 -407.64647 -407.64647 1.1385566e-07 -5.191983e-07 -8.0533208e-07 1.6660974e-06 -407.64647 0 Loop time of 0.330117 on 1 procs for 796 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.646054983 -407.646467207 -407.646467207 Force two-norm initial, final = 0.868883 2.50844e-09 Force max component initial, final = 0.814889 1.43019e-09 Final line search alpha, max atom move = 1 1.43019e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26812 | 0.26812 | 0.26812 | 0.0 | 81.22 Neigh | 0.0077639 | 0.0077639 | 0.0077639 | 0.0 | 2.35 Comm | 0.013409 | 0.013409 | 0.013409 | 0.0 | 4.06 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.18 Other | | 0.0401 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 1267855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267855 -407.68037 -407.68037 361.67017 804.22982 344.48867 -63.707976 -407.68037 0 1267900 -407.68053 -407.68053 0.92094856 1.4978997 0.25725717 1.0076888 -407.68053 0 1268000 -407.68053 -407.68053 -0.040097656 -0.050480114 0.18250622 -0.25231908 -407.68053 0 1268100 -407.68053 -407.68053 0.0053714485 0.061895701 0.034393603 -0.080174958 -407.68053 0 1268200 -407.68053 -407.68053 0.057027427 0.2440469 0.028906148 -0.10187077 -407.68053 0 1268300 -407.68053 -407.68053 -1.2840886e-05 0.00026996074 -0.00094632598 0.00063784258 -407.68053 0 1268400 -407.68053 -407.68053 2.2423102e-06 5.0373027e-05 3.9224937e-05 -8.2871033e-05 -407.68053 0 1268500 -407.68053 -407.68053 -1.025981e-07 -2.1729068e-07 -2.0074245e-07 1.1023884e-07 -407.68053 0 1268600 -407.68053 -407.68053 4.3724473e-08 8.9079699e-08 2.4732118e-08 1.7361604e-08 -407.68053 0 1268674 -407.68053 -407.68053 8.530418e-09 6.3839536e-09 1.8516133e-08 6.9116757e-10 -407.68053 0 Loop time of 0.360809 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.680369189 -407.680528928 -407.680528928 Force two-norm initial, final = 0.752954 1.81756e-11 Force max component initial, final = 0.690202 1.58945e-11 Final line search alpha, max atom move = 1 1.58945e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29646 | 0.29646 | 0.29646 | 0.0 | 82.16 Neigh | 0.0029104 | 0.0029104 | 0.0029104 | 0.0 | 0.81 Comm | 0.014391 | 0.014391 | 0.014391 | 0.0 | 3.99 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.19 Other | | 0.04623 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 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 : 1268674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268674 -407.69974 -407.69974 176.6267 272.56885 368.55193 -111.24068 -407.69974 0 1268700 -407.69988 -407.69988 -36.967414 -86.52055 8.1964303 -32.578122 -407.69988 0 1268800 -407.69991 -407.69991 1.5091282 1.0524449 1.6555017 1.819438 -407.69991 0 1268900 -407.69991 -407.69991 -2.6041438 -2.8019322 -0.94520819 -4.0652909 -407.69991 0 1269000 -407.69991 -407.69991 -0.26236473 -0.40859182 -0.078335301 -0.30016706 -407.69991 0 1269100 -407.69991 -407.69991 0.037641291 -0.056327776 0.15064256 0.01860909 -407.69991 0 1269200 -407.69991 -407.69991 0.022779014 0.054601011 0.042553584 -0.028817554 -407.69991 0 1269300 -407.69991 -407.69991 0.10063257 0.12893199 0.089849852 0.083115866 -407.69991 0 1269400 -407.69991 -407.69991 0.0011418984 0.0041595922 -0.0012359083 0.00050201141 -407.69991 0 1269500 -407.69991 -407.69991 1.4225454e-05 1.4425782e-05 1.4329569e-05 1.392101e-05 -407.69991 0 1269600 -407.69991 -407.69991 -1.0374645e-08 6.6508391e-09 -5.1061385e-08 1.328661e-08 -407.69991 0 1269700 -407.69991 -407.69991 -1.5826417e-08 -1.0952281e-08 -1.0103146e-08 -2.6423826e-08 -407.69991 0 1269738 -407.69991 -407.69991 -1.3469445e-10 -7.3832131e-10 -1.6830709e-10 5.0254506e-10 -407.69991 0 Loop time of 0.441537 on 1 procs for 1064 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.699735199 -407.699908629 -407.699908629 Force two-norm initial, final = 0.406396 1.42289e-12 Force max component initial, final = 0.316377 6.33814e-13 Final line search alpha, max atom move = 1 6.33814e-13 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36203 | 0.36203 | 0.36203 | 0.0 | 81.99 Neigh | 0.0073113 | 0.0073113 | 0.0073113 | 0.0 | 1.66 Comm | 0.017452 | 0.017452 | 0.017452 | 0.0 | 3.95 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.04 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.17 Other | | 0.05382 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 1269738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269738 -407.72285 -407.72285 -117.00189 -425.2591 337.40994 -263.15652 -407.72285 0 1269800 -407.72333 -407.72333 2.7414651 -23.092495 32.798505 -1.4816144 -407.72333 0 1269900 -407.72335 -407.72335 0.28048451 0.13675859 0.29754469 0.40715026 -407.72335 0 1270000 -407.72335 -407.72335 -0.04327398 -0.014007438 -0.020293122 -0.09552138 -407.72335 0 1270100 -407.72335 -407.72335 0.16167829 -0.056489321 0.22540922 0.31611499 -407.72335 0 1270200 -407.72335 -407.72335 -0.00031810339 -0.00074268423 -0.0028218174 0.0026101914 -407.72335 0 1270259 -407.72335 -407.72335 -4.46803e-06 -1.4198018e-06 1.7061801e-05 -2.904609e-05 -407.72335 0 Loop time of 0.221573 on 1 procs for 521 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 = -407.722845535 -407.723350829 -407.723350829 Force two-norm initial, final = 0.52182 4.93702e-08 Force max component initial, final = 0.365095 2.49366e-08 Final line search alpha, max atom move = 1 2.49366e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17507 | 0.17507 | 0.17507 | 0.0 | 79.01 Neigh | 0.010659 | 0.010659 | 0.010659 | 0.0 | 4.81 Comm | 0.0091152 | 0.0091152 | 0.0091152 | 0.0 | 4.11 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.17 Other | | 0.02627 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270259 -407.74593 -407.74593 -311.14715 -949.84828 323.9142 -307.50739 -407.74593 0 1270300 -407.74663 -407.74663 -62.732787 -55.849435 -69.41405 -62.934875 -407.74663 0 1270344 -407.74667 -407.74667 1.0800376 2.2005691 0.61454755 0.42499621 -407.74667 0 Loop time of 0.044914 on 1 procs for 85 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 = -407.745926485 -407.746668563 -407.746668563 Force two-norm initial, final = 0.903782 0.00313218 Force max component initial, final = 0.815366 0.00188964 Final line search alpha, max atom move = 0.000976562 1.84535e-06 Iterations, force evaluations = 85 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032112 | 0.032112 | 0.032112 | 0.0 | 71.50 Neigh | 0.0058804 | 0.0058804 | 0.0058804 | 0.0 | 13.09 Comm | 0.0020125 | 0.0020125 | 0.0020125 | 0.0 | 4.48 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.16 Other | | 0.004822 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270344 -407.75162 -407.75162 -248.22425 -995.16134 365.66074 -115.17216 -407.75162 0 1270400 -407.75219 -407.75219 -1.8196362 -2.1496208 -1.7429754 -1.5663125 -407.75219 0 1270500 -407.75221 -407.75221 1.7444575 2.5010859 5.8625531 -3.1302665 -407.75221 0 1270600 -407.75221 -407.75221 -0.061249645 -0.073836853 -0.041497924 -0.068414157 -407.75221 0 1270691 -407.75221 -407.75221 -0.015576485 -0.022790095 -0.0047965184 -0.019142842 -407.75221 0 Loop time of 0.145572 on 1 procs for 347 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.751618376 -407.752210381 -407.752210381 Force two-norm initial, final = 0.916909 2.6202e-05 Force max component initial, final = 0.854059 1.95684e-05 Final line search alpha, max atom move = 1 1.95684e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11056 | 0.11056 | 0.11056 | 0.0 | 75.95 Neigh | 0.010721 | 0.010721 | 0.010721 | 0.0 | 7.36 Comm | 0.006453 | 0.006453 | 0.006453 | 0.0 | 4.43 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.18 Other | | 0.01754 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270691 -407.73099 -407.73099 23.161376 -611.81958 447.62891 233.67479 -407.73099 0 1270700 -407.73169 -407.73169 -22.324083 -16.610308 -25.06455 -25.29739 -407.73169 0 1270800 -407.73186 -407.73186 7.2598025 -10.710741 21.672325 10.817824 -407.73186 0 1270900 -407.73187 -407.73187 -0.16761722 0.1311175 -0.24560216 -0.38836699 -407.73187 0 1271000 -407.73187 -407.73187 0.99710954 1.1301342 2.2345444 -0.37334998 -407.73187 0 1271100 -407.73187 -407.73187 0.0013658169 0.039899375 -0.04145995 0.005658026 -407.73187 0 1271200 -407.73187 -407.73187 -0.01004108 -0.020056187 -0.0022718863 -0.0077951681 -407.73187 0 1271259 -407.73187 -407.73187 -0.00056714697 0.0037611795 -0.0021385941 -0.0033240263 -407.73187 0 Loop time of 0.253235 on 1 procs for 568 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.730994546 -407.731873892 -407.731873892 Force two-norm initial, final = 0.687646 4.89336e-06 Force max component initial, final = 0.524992 3.22932e-06 Final line search alpha, max atom move = 1 3.22932e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19368 | 0.19368 | 0.19368 | 0.0 | 76.48 Neigh | 0.015121 | 0.015121 | 0.015121 | 0.0 | 5.97 Comm | 0.01138 | 0.01138 | 0.01138 | 0.0 | 4.49 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.19 Other | | 0.03248 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271259 -407.78301 -407.78301 -243.13751 -287.55067 9.7927124 -451.65458 -407.78301 0 1271300 -407.78399 -407.78399 -5.0363555 52.49809 -47.61102 -19.996137 -407.78399 0 1271400 -407.78406 -407.78406 -7.3333248 -9.3028659 -10.057017 -2.6400919 -407.78406 0 1271500 -407.78406 -407.78406 0.38208993 0.54772553 0.11596529 0.48257897 -407.78406 0 1271600 -407.78406 -407.78406 -0.0075664922 -0.017878423 -0.0028875683 -0.0019334853 -407.78406 0 1271700 -407.78406 -407.78406 7.7704095e-06 -0.0001219169 0.00011421413 3.1013995e-05 -407.78406 0 1271800 -407.78406 -407.78406 7.3706806e-08 1.0652453e-07 -2.6129192e-08 1.4072508e-07 -407.78406 0 1271840 -407.78406 -407.78406 -1.2070988e-09 1.1205689e-09 -3.0988959e-09 -1.6429695e-09 -407.78406 0 Loop time of 0.23906 on 1 procs for 581 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.783007981 -407.784058979 -407.784058979 Force two-norm initial, final = 0.474636 3.71583e-12 Force max component initial, final = 0.387586 2.65863e-12 Final line search alpha, max atom move = 1 2.65863e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18287 | 0.18287 | 0.18287 | 0.0 | 76.50 Neigh | 0.014714 | 0.014714 | 0.014714 | 0.0 | 6.15 Comm | 0.010702 | 0.010702 | 0.010702 | 0.0 | 4.48 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.04 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.17 Other | | 0.03027 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271840 -407.74307 -407.74307 345.62393 -175.70662 644.35157 568.22683 -407.74307 0 1271900 -407.74519 -407.74519 -2.90982 -2.7740613 0.88859292 -6.8439917 -407.74519 0 1272000 -407.74525 -407.74525 -8.011711 -9.2233833 -2.329918 -12.481832 -407.74525 0 1272100 -407.74526 -407.74526 0.39354532 1.8978585 0.36357795 -1.0808005 -407.74526 0 1272200 -407.74526 -407.74526 -0.0043631195 -0.0077557125 -0.0039059142 -0.0014277317 -407.74526 0 1272300 -407.74526 -407.74526 -0.00097234716 -0.00087000134 -0.00065186313 -0.001395177 -407.74526 0 1272400 -407.74526 -407.74526 -1.1466847e-05 -7.379081e-05 -1.1633268e-06 4.0553596e-05 -407.74526 0 1272500 -407.74526 -407.74526 -9.5563578e-08 -3.4620696e-07 -1.4450687e-07 2.0402309e-07 -407.74526 0 1272591 -407.74526 -407.74526 6.7739185e-09 3.0425351e-10 1.1066801e-08 8.9507011e-09 -407.74526 0 Loop time of 0.307989 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.743067347 -407.74525877 -407.74525877 Force two-norm initial, final = 0.772005 1.32458e-11 Force max component initial, final = 0.552841 9.49366e-12 Final line search alpha, max atom move = 1 9.49366e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23889 | 0.23889 | 0.23889 | 0.0 | 77.57 Neigh | 0.017138 | 0.017138 | 0.017138 | 0.0 | 5.56 Comm | 0.013333 | 0.013333 | 0.013333 | 0.0 | 4.33 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.18 Other | | 0.03797 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272591 -407.68725 -407.68725 376.69461 -47.467049 524.93114 652.61973 -407.68725 0 1272600 -407.68905 -407.68905 68.170659 61.928949 32.208235 110.37479 -407.68905 0 1272700 -407.68967 -407.68967 6.4888864 8.4142501 -1.5075107 12.55992 -407.68967 0 1272800 -407.6897 -407.6897 -0.45833851 -1.0955908 -0.015489111 -0.26393563 -407.6897 0 1272900 -407.6897 -407.6897 0.10715459 0.22213479 0.14303753 -0.04370854 -407.6897 0 1273000 -407.6897 -407.6897 0.14856046 0.14586219 0.27176486 0.028054314 -407.6897 0 1273051 -407.6897 -407.6897 -0.027899577 -0.025129737 -0.030168036 -0.028400958 -407.6897 0 Loop time of 0.197357 on 1 procs for 460 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.68725362 -407.689697662 -407.689697662 Force two-norm initial, final = 0.743521 5.35236e-05 Force max component initial, final = 0.560108 2.58917e-05 Final line search alpha, max atom move = 1 2.58917e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15071 | 0.15071 | 0.15071 | 0.0 | 76.36 Neigh | 0.013139 | 0.013139 | 0.013139 | 0.0 | 6.66 Comm | 0.009186 | 0.009186 | 0.009186 | 0.0 | 4.65 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.16 Other | | 0.02393 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273051 -407.62332 -407.62332 72.522156 -340.12872 139.28973 418.40545 -407.62332 0 1273100 -407.62448 -407.62448 -11.970068 -12.145736 -11.320201 -12.444268 -407.62448 0 1273200 -407.62454 -407.62454 -6.2139094 -13.589201 -5.0105758 -0.041951721 -407.62454 0 1273300 -407.62455 -407.62455 -2.6315112 -1.3961784 -3.0859594 -3.4123958 -407.62455 0 1273400 -407.62455 -407.62455 -0.77752408 -0.79754838 -0.59932306 -0.93570079 -407.62455 0 1273500 -407.62455 -407.62455 0.26854342 -0.026513548 0.566799 0.2653448 -407.62455 0 1273600 -407.62455 -407.62455 0.0055598961 -0.011526607 -0.0097654944 0.03797179 -407.62455 0 1273700 -407.62455 -407.62455 -0.0037192349 -0.0060833295 0.0023587272 -0.0074331024 -407.62455 0 1273800 -407.62455 -407.62455 0.001318707 0.0010485365 0.00081173142 0.0020958531 -407.62455 0 1273900 -407.62455 -407.62455 1.3526803e-08 2.9945143e-08 -9.1862989e-09 1.9821566e-08 -407.62455 0 1274000 -407.62455 -407.62455 1.3094219e-09 2.114937e-09 -4.5411375e-09 6.3544662e-09 -407.62455 0 1274075 -407.62455 -407.62455 2.2402298e-09 1.5589684e-09 2.0422043e-09 3.1195167e-09 -407.62455 0 Loop time of 0.439868 on 1 procs for 1024 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.623317133 -407.624550613 -407.624550613 Force two-norm initial, final = 0.495259 5.70825e-12 Force max component initial, final = 0.359217 2.67791e-12 Final line search alpha, max atom move = 1 2.67791e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34734 | 0.34734 | 0.34734 | 0.0 | 78.96 Neigh | 0.018647 | 0.018647 | 0.018647 | 0.0 | 4.24 Comm | 0.018667 | 0.018667 | 0.018667 | 0.0 | 4.24 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.18 Other | | 0.05428 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274075 -407.55789 -407.55789 -321.05148 -722.80387 -302.77851 62.427935 -407.55789 0 1274100 -407.55817 -407.55817 -2.3771916 19.94468 3.3581991 -30.434454 -407.55817 0 1274200 -407.5582 -407.5582 -1.7902016 -3.9445492 -6.8562322 5.4301766 -407.5582 0 1274300 -407.5582 -407.5582 0.66190874 0.044135693 0.88159202 1.0599985 -407.5582 0 1274400 -407.5582 -407.5582 -0.12872367 -0.10642928 -0.094926194 -0.18481554 -407.5582 0 1274500 -407.5582 -407.5582 -0.00054294537 -0.00056784594 -0.00049472987 -0.0005662603 -407.5582 0 1274600 -407.5582 -407.5582 -1.2186954e-06 -5.5068173e-06 7.9607885e-06 -6.1100573e-06 -407.5582 0 1274700 -407.5582 -407.5582 -9.0033749e-09 2.1320777e-07 -2.1591504e-07 -2.4302851e-08 -407.5582 0 1274772 -407.5582 -407.5582 -1.7480729e-08 -2.0697932e-08 1.788799e-08 -4.9632245e-08 -407.5582 0 Loop time of 0.277826 on 1 procs for 697 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.557886498 -407.558200698 -407.558200698 Force two-norm initial, final = 0.677075 4.87533e-11 Force max component initial, final = 0.620617 4.25997e-11 Final line search alpha, max atom move = 1 4.25997e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22393 | 0.22393 | 0.22393 | 0.0 | 80.60 Neigh | 0.0058196 | 0.0058196 | 0.0058196 | 0.0 | 2.09 Comm | 0.011794 | 0.011794 | 0.011794 | 0.0 | 4.25 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.19 Other | | 0.03567 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 1274772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274772 -407.49762 -407.49762 -492.48867 -843.01679 -516.87963 -117.56958 -407.49762 0 1274800 -407.49784 -407.49784 -39.214464 -17.161811 -40.171425 -60.310158 -407.49784 0 1274900 -407.49784 -407.49784 -0.056817854 -0.052879235 -0.052071365 -0.065502961 -407.49784 0 1275000 -407.49784 -407.49784 0.090926576 0.074524491 0.074024709 0.12423053 -407.49784 0 1275100 -407.49784 -407.49784 0.06980028 0.071597704 0.060435133 0.077368002 -407.49784 0 1275200 -407.49784 -407.49784 -0.019599278 -0.029364718 -0.0094526322 -0.019980485 -407.49784 0 1275300 -407.49784 -407.49784 -4.0478718e-06 -2.4830391e-05 4.9640534e-05 -3.6953758e-05 -407.49784 0 1275400 -407.49784 -407.49784 2.3883206e-06 2.616718e-05 9.9921752e-06 -2.8994393e-05 -407.49784 0 1275432 -407.49784 -407.49784 -2.0564436e-06 -1.7993728e-06 -2.3561253e-06 -2.0138328e-06 -407.49784 0 Loop time of 0.261781 on 1 procs for 660 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.497616922 -407.497842753 -407.497842753 Force two-norm initial, final = 0.855479 4.20689e-09 Force max component initial, final = 0.72368 2.0221e-09 Final line search alpha, max atom move = 1 2.0221e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21163 | 0.21163 | 0.21163 | 0.0 | 80.84 Neigh | 0.005332 | 0.005332 | 0.005332 | 0.0 | 2.04 Comm | 0.010986 | 0.010986 | 0.010986 | 0.0 | 4.20 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.18 Other | | 0.03327 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275432 -407.44704 -407.44704 -438.83665 -719.08056 -487.04043 -110.38897 -407.44704 0 1275500 -407.44722 -407.44722 -0.62299953 -0.089985698 -0.25336382 -1.5256491 -407.44722 0 1275600 -407.44722 -407.44722 0.054299868 0.10097941 0.09429398 -0.032373786 -407.44722 0 1275700 -407.44722 -407.44722 -0.0051010771 -0.0060585099 -0.0015465882 -0.0076981333 -407.44722 0 1275737 -407.44722 -407.44722 -0.0043284158 -0.0096445811 -0.0031700106 -0.00017065571 -407.44722 0 Loop time of 0.132737 on 1 procs for 305 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.447041189 -407.447224949 -407.447224949 Force two-norm initial, final = 0.751967 8.96243e-06 Force max component initial, final = 0.617068 8.27613e-06 Final line search alpha, max atom move = 1 8.27613e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10366 | 0.10366 | 0.10366 | 0.0 | 78.09 Neigh | 0.0064609 | 0.0064609 | 0.0064609 | 0.0 | 4.87 Comm | 0.005718 | 0.005718 | 0.005718 | 0.0 | 4.31 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.04 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.17 Other | | 0.01662 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 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 : 1275737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275737 -407.40929 -407.40929 -316.25271 -522.9456 -376.02254 -49.790005 -407.40929 0 1275800 -407.40939 -407.40939 -0.015536575 -0.87968747 0.055453166 0.77762458 -407.40939 0 1275900 -407.40939 -407.40939 0.050084794 -0.025080428 0.036214705 0.1391201 -407.40939 0 1276000 -407.40939 -407.40939 0.047602327 -0.12008081 0.068612073 0.19427571 -407.40939 0 1276100 -407.40939 -407.40939 -0.0084503292 -0.10882901 -0.05031406 0.13379209 -407.40939 0 1276200 -407.40939 -407.40939 2.1907064e-05 0.0001158621 9.3252869e-05 -0.00014339378 -407.40939 0 1276222 -407.40939 -407.40939 6.9791729e-05 7.1541582e-05 5.5590602e-05 8.2243001e-05 -407.40939 0 Loop time of 0.200655 on 1 procs for 485 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.409292376 -407.409386553 -407.409386553 Force two-norm initial, final = 0.554613 1.31143e-07 Force max component initial, final = 0.448615 7.05308e-08 Final line search alpha, max atom move = 1 7.05308e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16292 | 0.16292 | 0.16292 | 0.0 | 81.20 Neigh | 0.002022 | 0.002022 | 0.002022 | 0.0 | 1.01 Comm | 0.0082519 | 0.0082519 | 0.0082519 | 0.0 | 4.11 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.04 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.20 Other | | 0.02698 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 1276222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276222 -407.38802 -407.38802 -156.33278 -274.07451 -213.9388 19.014976 -407.38802 0 1276300 -407.38805 -407.38805 -0.16544948 -0.34231584 -0.7596143 0.6055817 -407.38805 0 1276400 -407.38805 -407.38805 0.85553781 0.84789331 0.67584574 1.0428744 -407.38805 0 1276500 -407.38805 -407.38805 -0.059692583 -0.071730294 -0.028610277 -0.078737178 -407.38805 0 1276600 -407.38805 -407.38805 -0.0015214937 -0.0005567841 -0.0040451971 3.7500178e-05 -407.38805 0 1276693 -407.38805 -407.38805 2.719487e-06 3.6536961e-06 2.3904356e-06 2.1143294e-06 -407.38805 0 Loop time of 0.191326 on 1 procs for 471 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.388016262 -407.388050055 -407.388050055 Force two-norm initial, final = 0.298915 5.23295e-09 Force max component initial, final = 0.235064 3.13363e-09 Final line search alpha, max atom move = 1 3.13363e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15462 | 0.15462 | 0.15462 | 0.0 | 80.82 Neigh | 0.0034842 | 0.0034842 | 0.0034842 | 0.0 | 1.82 Comm | 0.0079937 | 0.0079937 | 0.0079937 | 0.0 | 4.18 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.18 Other | | 0.02482 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 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 : 1276693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276693 -407.38595 -407.38595 9.2119626 -22.316106 -17.39817 67.350164 -407.38595 0 1276700 -407.38595 -407.38595 -7.9019851 -7.7485488 2.8946859 -18.852093 -407.38595 0 1276800 -407.38596 -407.38596 0.57297252 0.098170237 0.9481409 0.67260642 -407.38596 0 1276900 -407.38596 -407.38596 0.33963297 0.5775415 -0.064166931 0.50552434 -407.38596 0 1277000 -407.38596 -407.38596 0.064687945 0.042560248 0.034316602 0.11718699 -407.38596 0 1277100 -407.38596 -407.38596 -0.056339785 -0.047624278 -0.058729583 -0.062665495 -407.38596 0 1277200 -407.38596 -407.38596 -0.00011553417 0.0012460355 0.00079946782 -0.0023921058 -407.38596 0 1277300 -407.38596 -407.38596 -4.2188081e-07 2.572008e-06 -3.393023e-06 -4.4462748e-07 -407.38596 0 1277400 -407.38596 -407.38596 -1.1231714e-09 2.7428977e-08 7.2732127e-08 -1.0353062e-07 -407.38596 0 1277500 -407.38596 -407.38596 -8.5847293e-09 -1.3704292e-08 -2.0321393e-09 -1.0017756e-08 -407.38596 0 1277524 -407.38596 -407.38596 3.473979e-09 1.9841942e-08 2.9458706e-10 -9.7145924e-09 -407.38596 0 Loop time of 0.358396 on 1 procs for 831 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.38594804 -407.38595626 -407.38595626 Force two-norm initial, final = 0.0630103 1.909e-11 Force max component initial, final = 0.0577575 1.70162e-11 Final line search alpha, max atom move = 1 1.70162e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29164 | 0.29164 | 0.29164 | 0.0 | 81.37 Neigh | 0.0024769 | 0.0024769 | 0.0024769 | 0.0 | 0.69 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 4.19 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.04 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.20 Other | | 0.04841 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 1277524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277524 -407.40336 -407.40336 171.73446 229.4809 182.15577 103.56669 -407.40336 0 1277600 -407.4034 -407.4034 2.2452991 1.8299537 0.90270131 4.0032422 -407.4034 0 1277700 -407.4034 -407.4034 -0.89544265 -0.53117664 -1.2002508 -0.95490049 -407.4034 0 1277800 -407.4034 -407.4034 -0.30563865 -0.37396345 0.29588453 -0.83883705 -407.4034 0 1277900 -407.4034 -407.4034 0.000474086 -6.9792008e-05 0.00090282808 0.00058922192 -407.4034 0 1278000 -407.4034 -407.4034 5.739752e-07 3.5016452e-07 4.073731e-07 9.6438797e-07 -407.4034 0 1278032 -407.4034 -407.4034 1.7640416e-06 4.151708e-06 1.5625288e-06 -4.2211204e-07 -407.4034 0 Loop time of 0.209593 on 1 procs for 508 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.403359713 -407.403395912 -407.403395912 Force two-norm initial, final = 0.266921 3.88268e-09 Force max component initial, final = 0.196798 3.56056e-09 Final line search alpha, max atom move = 1 3.56056e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16989 | 0.16989 | 0.16989 | 0.0 | 81.06 Neigh | 0.0035489 | 0.0035489 | 0.0035489 | 0.0 | 1.69 Comm | 0.0087392 | 0.0087392 | 0.0087392 | 0.0 | 4.17 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.19 Other | | 0.02696 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1278032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278032 -407.4379 -407.4379 330.21 481.03082 351.17993 158.41925 -407.4379 0 1278100 -407.43802 -407.43802 -6.0669574 9.2235204 -16.038736 -11.385657 -407.43802 0 1278200 -407.43802 -407.43802 -0.29438473 -2.3415865 -1.0044768 2.4629091 -407.43802 0 1278300 -407.43802 -407.43802 0.078346421 0.083087574 0.037315324 0.11463637 -407.43802 0 1278400 -407.43802 -407.43802 -0.0018768629 -0.0021948001 -0.0018770101 -0.0015587786 -407.43802 0 1278500 -407.43802 -407.43802 -9.8419039e-08 5.4222834e-10 -3.4008913e-07 4.4289786e-08 -407.43802 0 1278596 -407.43802 -407.43802 -9.1129078e-10 -2.5728487e-09 -1.3239717e-09 1.1629481e-09 -407.43802 0 Loop time of 0.23708 on 1 procs for 564 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.437904762 -407.4380186 -407.4380186 Force two-norm initial, final = 0.529266 4.08911e-12 Force max component initial, final = 0.412572 2.2068e-12 Final line search alpha, max atom move = 1 2.2068e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19062 | 0.19062 | 0.19062 | 0.0 | 80.40 Neigh | 0.0049977 | 0.0049977 | 0.0049977 | 0.0 | 2.11 Comm | 0.010117 | 0.010117 | 0.010117 | 0.0 | 4.27 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.18 Other | | 0.03083 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278596 -407.48597 -407.48597 452.65612 686.99181 471.56507 199.41148 -407.48597 0 1278600 -407.48607 -407.48607 -30.994287 -53.118865 65.099495 -104.96349 -407.48607 0 1278700 -407.48618 -407.48618 -0.45968095 -5.5132814 6.231865 -2.0976264 -407.48618 0 1278800 -407.48619 -407.48619 -0.46387075 -0.40598792 -0.7652746 -0.22034972 -407.48619 0 1278900 -407.48619 -407.48619 -0.19421993 -0.1569519 -0.37252315 -0.053184744 -407.48619 0 1279000 -407.48619 -407.48619 0.0023965487 0.0079194675 0.0070923911 -0.0078222126 -407.48619 0 1279100 -407.48619 -407.48619 5.9415859e-05 6.017127e-05 5.0935287e-05 6.714102e-05 -407.48619 0 1279200 -407.48619 -407.48619 1.3864073e-08 -1.1635727e-08 8.8147426e-09 4.4413203e-08 -407.48619 0 1279300 -407.48619 -407.48619 4.4795017e-09 1.4284926e-08 6.917557e-10 -1.5381764e-09 -407.48619 0 1279360 -407.48619 -407.48619 1.277794e-09 2.73766e-09 1.6729181e-09 -5.7719619e-10 -407.48619 0 Loop time of 0.304047 on 1 procs for 764 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.485973432 -407.486186811 -407.486186811 Force two-norm initial, final = 0.735995 4.32359e-12 Force max component initial, final = 0.589359 2.34871e-12 Final line search alpha, max atom move = 1 2.34871e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2461 | 0.2461 | 0.2461 | 0.0 | 80.94 Neigh | 0.0063856 | 0.0063856 | 0.0063856 | 0.0 | 2.10 Comm | 0.012609 | 0.012609 | 0.012609 | 0.0 | 4.15 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.18 Other | | 0.03831 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1279360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279360 -407.54438 -407.54438 523.78664 833.16134 529.48849 208.71009 -407.54438 0 1279400 -407.54465 -407.54465 0.83140323 -1.8723019 3.7043613 0.66215034 -407.54465 0 1279500 -407.54466 -407.54466 -0.10888578 0.32136131 0.12159162 -0.76961026 -407.54466 0 1279600 -407.54466 -407.54466 -0.034397456 -0.10637215 0.058050914 -0.054871129 -407.54466 0 1279700 -407.54466 -407.54466 -0.00032885572 0.0017471683 -0.0023107419 -0.00042299349 -407.54466 0 1279782 -407.54466 -407.54466 7.6629285e-08 2.5736443e-07 2.6987828e-07 -2.9735486e-07 -407.54466 0 Loop time of 0.168579 on 1 procs for 422 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.544383569 -407.544664723 -407.544664723 Force two-norm initial, final = 0.866892 4.95592e-09 Force max component initial, final = 0.714985 9.99276e-10 Final line search alpha, max atom move = 1 9.99276e-10 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.135 | 0.135 | 0.135 | 0.0 | 80.08 Neigh | 0.0049436 | 0.0049436 | 0.0049436 | 0.0 | 2.93 Comm | 0.007148 | 0.007148 | 0.007148 | 0.0 | 4.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.18 Other | | 0.02114 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 1279782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279782 -407.60957 -407.60957 383.06589 741.70709 360.2109 47.279692 -407.60957 0 1279800 -407.6098 -407.6098 -14.881522 -11.595185 -1.4898758 -31.559507 -407.6098 0 1279900 -407.60982 -407.60982 -1.1052624 6.4609281 -5.1982394 -4.5784758 -407.60982 0 1280000 -407.60982 -407.60982 -0.37974422 -0.34091512 -0.65921034 -0.1391072 -407.60982 0 1280100 -407.60982 -407.60982 -0.035134522 -0.13323778 -0.032356567 0.060190786 -407.60982 0 1280200 -407.60982 -407.60982 0.016644119 0.013715225 0.018192066 0.018025066 -407.60982 0 1280300 -407.60982 -407.60982 5.2883794e-06 3.6446751e-05 4.8932477e-06 -2.5474861e-05 -407.60982 0 1280400 -407.60982 -407.60982 -1.8587529e-06 -2.3059643e-06 -1.3142149e-06 -1.9560795e-06 -407.60982 0 1280500 -407.60982 -407.60982 1.2055674e-09 7.1761982e-09 -5.4548049e-09 1.8953089e-09 -407.60982 0 1280600 -407.60982 -407.60982 -1.16758e-09 -4.3833333e-09 6.0520595e-10 2.7538745e-10 -407.60982 0 1280700 -407.60982 -407.60982 5.7578539e-10 -1.6849756e-09 4.2038606e-10 2.9919457e-09 -407.60982 0 Loop time of 0.358193 on 1 procs for 918 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.609573959 -407.609820483 -407.609820483 Force two-norm initial, final = 0.710371 3.31988e-12 Force max component initial, final = 0.63674 2.56951e-12 Final line search alpha, max atom move = 1 2.56951e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29291 | 0.29291 | 0.29291 | 0.0 | 81.77 Neigh | 0.003967 | 0.003967 | 0.003967 | 0.0 | 1.11 Comm | 0.014652 | 0.014652 | 0.014652 | 0.0 | 4.09 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.04 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.19 Other | | 0.04586 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1280700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280700 -407.67367 -407.67367 3.5036503 358.64195 -48.814259 -299.31674 -407.67367 0 1280800 -407.67445 -407.67445 -1.0252452 -3.1717665 -2.0542114 2.1502423 -407.67445 0 1280900 -407.67445 -407.67445 -0.036352305 0.21110099 0.43305404 -0.75321194 -407.67445 0 1281000 -407.67445 -407.67445 -0.12184556 0.042886925 0.399492 -0.80791561 -407.67445 0 1281100 -407.67445 -407.67445 -4.3072674e-05 -0.00016052752 0.00011023399 -7.8924493e-05 -407.67445 0 1281200 -407.67445 -407.67445 -1.6469582e-09 6.1903655e-08 -7.3851906e-08 7.0073766e-09 -407.67445 0 1281270 -407.67445 -407.67445 -1.8013956e-08 -4.8159962e-09 -2.1164479e-08 -2.8061393e-08 -407.67445 0 Loop time of 0.242857 on 1 procs for 570 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.673671517 -407.674453847 -407.674453847 Force two-norm initial, final = 0.417716 3.2153e-11 Force max component initial, final = 0.307969 2.40998e-11 Final line search alpha, max atom move = 1 2.40998e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1883 | 0.1883 | 0.1883 | 0.0 | 77.53 Neigh | 0.0142 | 0.0142 | 0.0142 | 0.0 | 5.85 Comm | 0.010301 | 0.010301 | 0.010301 | 0.0 | 4.24 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.19 Other | | 0.02951 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281270 -407.72782 -407.72782 -345.93482 12.563656 -460.68618 -589.68193 -407.72782 0 1281300 -407.72956 -407.72956 -67.948679 -113.44314 8.2768425 -98.679737 -407.72956 0 1281400 -407.72971 -407.72971 -3.029859 -3.4288019 -2.815115 -2.8456602 -407.72971 0 1281500 -407.72971 -407.72971 -1.0067179 -2.0858407 -1.2027165 0.26840368 -407.72971 0 1281600 -407.72971 -407.72971 -0.27904653 -0.10121111 -0.31112672 -0.42480177 -407.72971 0 1281700 -407.72971 -407.72971 0.17975797 0.44130651 0.17705282 -0.079085432 -407.72971 0 1281800 -407.72971 -407.72971 0.063287064 0.088387373 -0.042534572 0.14400839 -407.72971 0 1281900 -407.72971 -407.72971 0.28062952 0.3637839 0.3603625 0.11774216 -407.72971 0 1282000 -407.72971 -407.72971 0.010116284 0.05869933 0.0045301828 -0.032880662 -407.72971 0 1282100 -407.72971 -407.72971 3.5342746e-05 4.9881791e-05 0.00015692729 -0.00010078084 -407.72971 0 1282136 -407.72971 -407.72971 -3.0404525e-07 7.9741649e-05 -0.00023615593 0.00015550215 -407.72971 0 Loop time of 0.356588 on 1 procs for 866 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.727822779 -407.72971497 -407.72971497 Force two-norm initial, final = 0.664305 2.53216e-07 Force max component initial, final = 0.506361 2.02794e-07 Final line search alpha, max atom move = 1 2.02794e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28023 | 0.28023 | 0.28023 | 0.0 | 78.59 Neigh | 0.015105 | 0.015105 | 0.015105 | 0.0 | 4.24 Comm | 0.016691 | 0.016691 | 0.016691 | 0.0 | 4.68 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.05 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.18 Other | | 0.04373 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282136 -407.76748 -407.76748 -374.16027 99.78779 -636.16596 -586.10263 -407.76748 0 1282200 -407.76936 -407.76936 -8.8321226 -2.8250542 -25.643818 1.9725049 -407.76936 0 1282300 -407.7694 -407.7694 -3.6755331 0.39913382 -7.1917711 -4.2339621 -407.7694 0 1282400 -407.7694 -407.7694 -1.4874433 -2.1044106 0.57997398 -2.9378932 -407.7694 0 1282500 -407.7694 -407.7694 -0.047998009 -0.2141033 0.14332786 -0.073218595 -407.7694 0 1282600 -407.7694 -407.7694 -0.17843516 -0.064880757 -0.22403532 -0.2463894 -407.7694 0 1282641 -407.7694 -407.7694 0.0037668628 0.0074592126 0.0024076265 0.0014337492 -407.7694 0 Loop time of 0.229173 on 1 procs for 505 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.767482363 -407.769400447 -407.769400447 Force two-norm initial, final = 0.76534 2.3484e-05 Force max component initial, final = 0.54613 6.39978e-06 Final line search alpha, max atom move = 1 6.39978e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17474 | 0.17474 | 0.17474 | 0.0 | 76.25 Neigh | 0.016026 | 0.016026 | 0.016026 | 0.0 | 6.99 Comm | 0.0098679 | 0.0098679 | 0.0098679 | 0.0 | 4.31 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.17 Other | | 0.02807 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282641 -407.78736 -407.78736 -133.62393 533.96476 -594.9427 -339.89386 -407.78736 0 1282700 -407.78826 -407.78826 -8.2618056 -3.7998356 -5.8607921 -15.124789 -407.78826 0 1282800 -407.78828 -407.78828 -0.22583898 0.012824433 -0.75165345 0.061312084 -407.78828 0 1282900 -407.78828 -407.78828 -0.17230082 -0.90158446 0.55366115 -0.16897914 -407.78828 0 1283000 -407.78828 -407.78828 0.014490775 0.029110234 -0.033180231 0.047542321 -407.78828 0 1283100 -407.78828 -407.78828 -0.016048972 -0.013087759 -0.01729777 -0.017761389 -407.78828 0 1283200 -407.78828 -407.78828 0.0001133193 0.00033509356 0.00016384333 -0.00015897899 -407.78828 0 1283300 -407.78828 -407.78828 -1.5033553e-06 -1.9344905e-05 -8.545879e-07 1.5689427e-05 -407.78828 0 1283332 -407.78828 -407.78828 -8.1581446e-06 3.4062181e-06 -1.0314216e-05 -1.7566436e-05 -407.78828 0 Loop time of 0.281324 on 1 procs for 691 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.787355096 -407.788280727 -407.788280727 Force two-norm initial, final = 0.752272 1.82942e-08 Force max component initial, final = 0.51059 1.50757e-08 Final line search alpha, max atom move = 1 1.50757e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22193 | 0.22193 | 0.22193 | 0.0 | 78.89 Neigh | 0.011206 | 0.011206 | 0.011206 | 0.0 | 3.98 Comm | 0.012039 | 0.012039 | 0.012039 | 0.0 | 4.28 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.18 Other | | 0.03556 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1283332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283332 -407.78172 -407.78172 147.34831 982.43838 -509.39669 -30.996749 -407.78172 0 1283400 -407.7823 -407.7823 2.0755643 2.9820825 2.9287095 0.31590075 -407.7823 0 1283500 -407.78231 -407.78231 0.33839879 0.28340503 0.34403331 0.38775802 -407.78231 0 1283600 -407.78231 -407.78231 -0.0020456306 0.0014688633 0.0050528909 -0.012658646 -407.78231 0 1283700 -407.78231 -407.78231 -0.0011507108 0.0044482831 -0.0052423336 -0.0026580821 -407.78231 0 1283800 -407.78231 -407.78231 -2.0848711e-05 -2.8332133e-05 -1.2078984e-05 -2.2135015e-05 -407.78231 0 1283900 -407.78231 -407.78231 1.9304718e-08 -1.5900685e-07 -3.2222739e-08 2.4914374e-07 -407.78231 0 1283914 -407.78231 -407.78231 -6.6208611e-08 -5.6301265e-08 -7.1985159e-08 -7.0339409e-08 -407.78231 0 Loop time of 0.246432 on 1 procs for 582 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.781721372 -407.782307765 -407.782307765 Force two-norm initial, final = 0.951421 1.05958e-10 Force max component initial, final = 0.843043 6.18097e-11 Final line search alpha, max atom move = 1 6.18097e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19789 | 0.19789 | 0.19789 | 0.0 | 80.30 Neigh | 0.0090628 | 0.0090628 | 0.0090628 | 0.0 | 3.68 Comm | 0.0098815 | 0.0098815 | 0.0098815 | 0.0 | 4.01 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.17 Other | | 0.02911 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283914 -407.75465 -407.75465 258.44145 1048.9867 -461.84638 188.18402 -407.75465 0 1284000 -407.75542 -407.75542 11.863819 23.667979 -7.7633305 19.686809 -407.75542 0 1284100 -407.75542 -407.75542 0.87128257 1.3812904 0.27997467 0.95258261 -407.75542 0 1284200 -407.75542 -407.75542 -0.29319405 -0.19964452 -0.36451658 -0.31542104 -407.75542 0 1284300 -407.75542 -407.75542 0.041743805 0.091639003 -0.018204221 0.051796632 -407.75542 0 1284400 -407.75542 -407.75542 0.030801454 0.0098570399 0.038475022 0.044072302 -407.75542 0 1284500 -407.75542 -407.75542 0.05421551 0.10860008 0.065970279 -0.011923833 -407.75542 0 1284600 -407.75542 -407.75542 0.013164524 -0.001168216 0.0086823176 0.031979471 -407.75542 0 1284700 -407.75542 -407.75542 1.7244889e-06 7.3490988e-05 -0.00028943555 0.00022111803 -407.75542 0 1284701 -407.75542 -407.75542 5.5250804e-07 6.9798136e-05 -1.7706078e-05 -5.0434534e-05 -407.75542 0 Loop time of 0.328168 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.754646152 -407.75542138 -407.75542138 Force two-norm initial, final = 0.999449 8.12538e-08 Force max component initial, final = 0.900224 5.98682e-08 Final line search alpha, max atom move = 1 5.98682e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26765 | 0.26765 | 0.26765 | 0.0 | 81.56 Neigh | 0.0075037 | 0.0075037 | 0.0075037 | 0.0 | 2.29 Comm | 0.013098 | 0.013098 | 0.013098 | 0.0 | 3.99 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.18 Other | | 0.03922 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 1284701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284701 -407.72046 -407.72046 139.21352 673.73083 -474.61282 218.52255 -407.72046 0 1284800 -407.72116 -407.72116 -4.542026 -6.9786524 0.73648449 -7.3839102 -407.72116 0 1284900 -407.72117 -407.72117 -1.0602913 -0.67956849 -1.339107 -1.1621983 -407.72117 0 1285000 -407.72117 -407.72117 0.13841534 0.16174951 0.12290435 0.13059217 -407.72117 0 1285100 -407.72117 -407.72117 -0.01575544 -0.025479477 0.0032908585 -0.025077701 -407.72117 0 1285200 -407.72117 -407.72117 0.002609224 -0.021794533 -0.00019320011 0.029815405 -407.72117 0 1285300 -407.72117 -407.72117 -0.00076574285 -0.0059147782 -0.0023811927 0.0059987423 -407.72117 0 1285400 -407.72117 -407.72117 -0.0026055391 0.0160486 -0.016658376 -0.0072068411 -407.72117 0 1285431 -407.72117 -407.72117 -0.00028711587 0.0015199737 -0.0018399261 -0.00054139526 -407.72117 0 Loop time of 0.307744 on 1 procs for 730 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.720460623 -407.72116579 -407.72116579 Force two-norm initial, final = 0.736528 4.67347e-06 Force max component initial, final = 0.578295 1.58019e-06 Final line search alpha, max atom move = 1 1.58019e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24696 | 0.24696 | 0.24696 | 0.0 | 80.25 Neigh | 0.010989 | 0.010989 | 0.010989 | 0.0 | 3.57 Comm | 0.012489 | 0.012489 | 0.012489 | 0.0 | 4.06 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.16 Other | | 0.03673 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285431 -407.68755 -407.68755 -123.09752 -3.7148217 -459.99132 94.413574 -407.68755 0 1285500 -407.68779 -407.68779 -0.2393546 -0.0039022035 0.16499419 -0.87915578 -407.68779 0 1285600 -407.6878 -407.6878 0.37204093 1.2485938 0.83004712 -0.96251808 -407.6878 0 1285700 -407.6878 -407.6878 -0.14018634 -0.48006481 -0.25062779 0.31013358 -407.6878 0 1285800 -407.6878 -407.6878 -0.098646533 0.57498696 -0.6172855 -0.25364107 -407.6878 0 1285900 -407.6878 -407.6878 -0.017530656 -0.039159848 0.013343019 -0.026775138 -407.6878 0 1286000 -407.6878 -407.6878 -0.0076142291 -0.0026206353 -0.0099131627 -0.010308889 -407.6878 0 1286063 -407.6878 -407.6878 0.00015517697 0.00011092829 0.00011016834 0.00024443427 -407.6878 0 Loop time of 0.265515 on 1 procs for 632 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.68755253 -407.687795871 -407.687795871 Force two-norm initial, final = 0.406834 3.34016e-07 Force max component initial, final = 0.394881 2.09801e-07 Final line search alpha, max atom move = 1 2.09801e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21479 | 0.21479 | 0.21479 | 0.0 | 80.89 Neigh | 0.0076594 | 0.0076594 | 0.0076594 | 0.0 | 2.88 Comm | 0.010648 | 0.010648 | 0.010648 | 0.0 | 4.01 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.04 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.17 Other | | 0.03186 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286063 -407.64173 -407.64173 -348.24547 -696.19316 -361.57468 13.031437 -407.64173 0 1286100 -407.64187 -407.64187 0.10491251 1.8934797 -1.1914466 -0.38729556 -407.64187 0 1286200 -407.64187 -407.64187 0.15605584 0.19355167 0.28977612 -0.015160258 -407.64187 0 1286300 -407.64187 -407.64187 -0.0014540231 0.0092448423 0.0075517596 -0.021158671 -407.64187 0 1286400 -407.64187 -407.64187 -0.00019324796 0.00045446577 -0.0017466774 0.00071246774 -407.64187 0 1286500 -407.64187 -407.64187 -2.4307475e-05 -1.5224341e-05 -3.6396446e-05 -2.1301638e-05 -407.64187 0 1286564 -407.64187 -407.64187 -3.7290406e-08 4.002632e-08 -5.3961476e-09 -1.4650139e-07 -407.64187 0 Loop time of 0.201524 on 1 procs for 501 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.641726337 -407.641865065 -407.641865065 Force two-norm initial, final = 0.674052 1.34809e-10 Force max component initial, final = 0.597605 1.25708e-10 Final line search alpha, max atom move = 1 1.25708e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16516 | 0.16516 | 0.16516 | 0.0 | 81.96 Neigh | 0.0029862 | 0.0029862 | 0.0029862 | 0.0 | 1.48 Comm | 0.0080845 | 0.0080845 | 0.0080845 | 0.0 | 4.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.19 Other | | 0.02485 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1286564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286564 -407.56592 -407.56592 -419.68492 -1047.6871 -296.50077 85.133077 -407.56592 0 1286600 -407.5663 -407.5663 -12.242476 0.32807085 -28.670906 -8.3845929 -407.5663 0 1286700 -407.56631 -407.56631 -0.51431939 -2.3874539 -0.77407061 1.6185663 -407.56631 0 1286800 -407.56631 -407.56631 1.2371126 0.7634484 1.2703569 1.6775325 -407.56631 0 1286900 -407.56631 -407.56631 0.071065464 0.1841932 0.12839132 -0.099388129 -407.56631 0 1287000 -407.56631 -407.56631 -0.00039628509 -0.00096803813 0.00095805642 -0.0011788736 -407.56631 0 1287100 -407.56631 -407.56631 -2.3677446e-06 4.8022928e-06 -1.0692258e-05 -1.2132689e-06 -407.56631 0 1287173 -407.56631 -407.56631 2.9873996e-07 2.261646e-07 -3.9284169e-07 1.062897e-06 -407.56631 0 Loop time of 0.24811 on 1 procs for 609 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.565916426 -407.566306264 -407.566306264 Force two-norm initial, final = 0.938748 9.94268e-10 Force max component initial, final = 0.899107 9.11722e-10 Final line search alpha, max atom move = 1 9.11722e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20184 | 0.20184 | 0.20184 | 0.0 | 81.35 Neigh | 0.0054746 | 0.0054746 | 0.0054746 | 0.0 | 2.21 Comm | 0.0099826 | 0.0099826 | 0.0099826 | 0.0 | 4.02 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.18 Other | | 0.0303 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287173 -407.46484 -407.46484 -453.88929 -1176.982 -343.05802 158.37212 -407.46484 0 1287200 -407.46535 -407.46535 15.196284 14.841955 18.924084 11.822812 -407.46535 0 1287300 -407.46536 -407.46536 -1.1968972 -1.8088192 -1.5070944 -0.2747781 -407.46536 0 1287400 -407.46536 -407.46536 -0.002230616 -0.22687619 0.15448303 0.065701312 -407.46536 0 1287500 -407.46536 -407.46536 -0.13830911 -0.11837905 -0.040412384 -0.25613589 -407.46536 0 1287600 -407.46536 -407.46536 -0.021045944 -0.020989429 -0.025281817 -0.016866586 -407.46536 0 1287700 -407.46536 -407.46536 -0.00049082223 0.0004195373 -0.00095056848 -0.0009414355 -407.46536 0 1287800 -407.46536 -407.46536 -5.5592057e-05 -3.9905072e-05 -4.2221349e-05 -8.464975e-05 -407.46536 0 1287900 -407.46536 -407.46536 2.6828999e-09 3.5324808e-06 -3.2234536e-06 -3.0097856e-07 -407.46536 0 1288000 -407.46536 -407.46536 1.4553837e-07 1.5066106e-07 2.0613363e-07 7.9820423e-08 -407.46536 0 1288020 -407.46536 -407.46536 8.0752108e-09 -1.1255211e-10 5.1850861e-08 -2.7512677e-08 -407.46536 0 Loop time of 0.350505 on 1 procs for 847 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.464840742 -407.465356699 -407.465356699 Force two-norm initial, final = 1.06236 5.36196e-11 Force max component initial, final = 1.00978 4.44683e-11 Final line search alpha, max atom move = 1 4.44683e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28636 | 0.28636 | 0.28636 | 0.0 | 81.70 Neigh | 0.0059369 | 0.0059369 | 0.0059369 | 0.0 | 1.69 Comm | 0.014131 | 0.014131 | 0.014131 | 0.0 | 4.03 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.04 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.18 Other | | 0.04334 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1288020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288020 -407.35688 -407.35688 -476.56856 -1212.2299 -408.8377 191.36187 -407.35688 0 1288100 -407.35744 -407.35744 -0.9331153 -3.4738321 -0.99520702 1.6696932 -407.35744 0 1288200 -407.35745 -407.35745 -1.3878169 -0.7624684 -2.1696739 -1.2313083 -407.35745 0 1288300 -407.35745 -407.35745 0.1168244 0.13409285 0.42344834 -0.20706799 -407.35745 0 1288400 -407.35745 -407.35745 0.042275183 0.12506224 -0.14236076 0.14412408 -407.35745 0 1288500 -407.35745 -407.35745 0.019631129 0.028127271 0.010728779 0.020037338 -407.35745 0 1288600 -407.35745 -407.35745 -0.013860683 0.025103587 0.010813629 -0.077499266 -407.35745 0 1288700 -407.35745 -407.35745 0.00038195118 -0.0043237488 0.0054400127 2.9589563e-05 -407.35745 0 1288800 -407.35745 -407.35745 0.00014714378 0.0001319927 0.00014277412 0.00016666453 -407.35745 0 1288900 -407.35745 -407.35745 7.0845229e-08 2.6807863e-08 1.0927893e-07 7.6448897e-08 -407.35745 0 1289000 -407.35745 -407.35745 -1.4101038e-09 8.7117091e-10 3.1571529e-09 -8.2586352e-09 -407.35745 0 1289034 -407.35745 -407.35745 3.7158362e-09 2.0312215e-09 3.0704631e-09 6.045824e-09 -407.35745 0 Loop time of 0.425718 on 1 procs for 1014 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.356882391 -407.357447839 -407.357447839 Force two-norm initial, final = 1.11133 7.13016e-12 Force max component initial, final = 1.03971 5.18239e-12 Final line search alpha, max atom move = 1 5.18239e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3443 | 0.3443 | 0.3443 | 0.0 | 80.88 Neigh | 0.011059 | 0.011059 | 0.011059 | 0.0 | 2.60 Comm | 0.017277 | 0.017277 | 0.017277 | 0.0 | 4.06 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.18 Other | | 0.05217 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289034 -407.25483 -407.25483 -351.87355 -1002.5968 -367.80403 314.78022 -407.25483 0 1289100 -407.25558 -407.25558 -0.20952766 1.5767749 -0.093613633 -2.1117443 -407.25558 0 1289200 -407.2556 -407.2556 -0.66969607 -0.98468877 -0.33679863 -0.68760082 -407.2556 0 1289300 -407.2556 -407.2556 -0.00080835866 -0.0058676319 0.017562722 -0.014120166 -407.2556 0 1289400 -407.2556 -407.2556 0.00023350814 0.00011335692 4.4316149e-05 0.00054285135 -407.2556 0 1289500 -407.2556 -407.2556 -7.6427311e-08 -7.3729738e-07 4.0171344e-07 1.0630201e-07 -407.2556 0 1289578 -407.2556 -407.2556 3.1376346e-08 -1.5285983e-08 5.4336854e-08 5.5078168e-08 -407.2556 0 Loop time of 0.245468 on 1 procs for 544 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.254829713 -407.255597317 -407.255597317 Force two-norm initial, final = 0.959319 7.20099e-11 Force max component initial, final = 0.859645 4.72018e-11 Final line search alpha, max atom move = 1 4.72018e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19398 | 0.19398 | 0.19398 | 0.0 | 79.03 Neigh | 0.011511 | 0.011511 | 0.011511 | 0.0 | 4.69 Comm | 0.010024 | 0.010024 | 0.010024 | 0.0 | 4.08 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.18 Other | | 0.02945 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289578 -407.16315 -407.16315 -187.53778 -746.14225 -259.02928 442.55819 -407.16315 0 1289600 -407.16408 -407.16408 15.673061 60.754264 2.4199657 -16.155047 -407.16408 0 1289700 -407.16416 -407.16416 3.2352739 3.4893298 2.8517004 3.3647914 -407.16416 0 1289800 -407.16417 -407.16417 -0.44917211 -1.4511103 -0.13230313 0.23589709 -407.16417 0 1289900 -407.16417 -407.16417 -0.064067314 -0.13350222 0.03917251 -0.09787223 -407.16417 0 1290000 -407.16417 -407.16417 -0.00030620491 0.013424696 -0.013278856 -0.0010644553 -407.16417 0 1290100 -407.16417 -407.16417 0.0012104356 0.0008308577 0.0012426487 0.0015578004 -407.16417 0 1290166 -407.16417 -407.16417 0.00010820258 9.8164943e-05 6.2718516e-05 0.00016372428 -407.16417 0 Loop time of 0.27049 on 1 procs for 588 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 = -407.1631455 -407.164172922 -407.164172922 Force two-norm initial, final = 0.785552 1.72329e-07 Force max component initial, final = 0.639624 1.403e-07 Final line search alpha, max atom move = 1 1.403e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20856 | 0.20856 | 0.20856 | 0.0 | 77.11 Neigh | 0.018742 | 0.018742 | 0.018742 | 0.0 | 6.93 Comm | 0.011409 | 0.011409 | 0.011409 | 0.0 | 4.22 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.16 Other | | 0.03128 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290166 -407.08429 -407.08429 -88.090884 -572.38145 -166.6536 474.76241 -407.08429 0 1290200 -407.08529 -407.08529 3.9409828 4.914479 4.3173666 2.5911027 -407.08529 0 1290300 -407.08536 -407.08536 -0.65866786 -2.2046834 -1.7362307 1.9649105 -407.08536 0 1290400 -407.08536 -407.08536 -1.0778705 -0.8558051 -0.92363234 -1.454174 -407.08536 0 1290500 -407.08536 -407.08536 0.0070837536 0.023731547 0.13953231 -0.1420126 -407.08536 0 1290600 -407.08536 -407.08536 0.0019779841 -0.00057255397 0.0031173933 0.003389113 -407.08536 0 1290700 -407.08536 -407.08536 -4.1012174e-07 -3.7352563e-07 -5.7435835e-07 -2.8248124e-07 -407.08536 0 1290727 -407.08536 -407.08536 1.9013554e-09 -5.3687513e-08 -2.6874842e-08 8.6266421e-08 -407.08536 0 Loop time of 0.248039 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.084291495 -407.08536185 -407.08536185 Force two-norm initial, final = 0.665558 2.21222e-10 Force max component initial, final = 0.490631 7.3926e-11 Final line search alpha, max atom move = 1 7.3926e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19475 | 0.19475 | 0.19475 | 0.0 | 78.52 Neigh | 0.014218 | 0.014218 | 0.014218 | 0.0 | 5.73 Comm | 0.010172 | 0.010172 | 0.010172 | 0.0 | 4.10 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.17 Other | | 0.0284 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290727 -407.02103 -407.02103 -22.898547 -412.47864 -104.95421 448.73721 -407.02103 0 1290800 -407.02194 -407.02194 -30.59008 6.0949368 -41.15284 -56.712336 -407.02194 0 1290900 -407.02195 -407.02195 -0.88829095 -0.59652644 -2.6937288 0.62538241 -407.02195 0 1291000 -407.02195 -407.02195 -0.0029133043 0.16782416 -0.033901321 -0.14266275 -407.02195 0 1291100 -407.02195 -407.02195 0.002427479 0.0023926296 0.0021577707 0.0027320366 -407.02195 0 1291200 -407.02195 -407.02195 0.00015924454 0.00012525358 0.00018768325 0.0001647968 -407.02195 0 1291257 -407.02195 -407.02195 5.0745624e-07 -3.3553622e-06 3.2483778e-06 1.6293532e-06 -407.02195 0 Loop time of 0.255544 on 1 procs for 530 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.02102633 -407.021953393 -407.021953393 Force two-norm initial, final = 0.543588 4.26634e-09 Force max component initial, final = 0.384646 2.87685e-09 Final line search alpha, max atom move = 1 2.87685e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20221 | 0.20221 | 0.20221 | 0.0 | 79.13 Neigh | 0.011357 | 0.011357 | 0.011357 | 0.0 | 4.44 Comm | 0.010397 | 0.010397 | 0.010397 | 0.0 | 4.07 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.17 Other | | 0.03106 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291257 -406.97564 -406.97564 20.384815 -255.02975 -68.500518 384.68471 -406.97564 0 1291300 -406.97629 -406.97629 2.7544967 1.8852645 1.2345371 5.1436884 -406.97629 0 1291400 -406.97632 -406.97632 -1.222012 -1.4019972 -1.8130925 -0.45094619 -406.97632 0 1291500 -406.97632 -406.97632 -0.42393866 -0.3947206 0.14737394 -1.0244693 -406.97632 0 1291600 -406.97632 -406.97632 0.058541107 0.25954057 0.046503093 -0.13042034 -406.97632 0 1291700 -406.97632 -406.97632 0.00015019307 -0.00047531679 0.0011104241 -0.00018452814 -406.97632 0 1291800 -406.97632 -406.97632 -4.6304157e-09 6.5636781e-07 -3.1214688e-07 -3.5811217e-07 -406.97632 0 1291894 -406.97632 -406.97632 2.768739e-09 -8.0942231e-09 -2.5302541e-09 1.8930694e-08 -406.97632 0 Loop time of 0.277323 on 1 procs for 637 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.975643728 -406.976316378 -406.976316378 Force two-norm initial, final = 0.41307 1.86318e-11 Force max component initial, final = 0.329756 1.62258e-11 Final line search alpha, max atom move = 1 1.62258e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22133 | 0.22133 | 0.22133 | 0.0 | 79.81 Neigh | 0.011406 | 0.011406 | 0.011406 | 0.0 | 4.11 Comm | 0.011111 | 0.011111 | 0.011111 | 0.0 | 4.01 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.19 Other | | 0.03287 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291894 -406.94883 -406.94883 30.035055 -132.15189 -40.064628 262.32169 -406.94883 0 1291900 -406.94908 -406.94908 -74.259855 -11.189707 -64.376943 -147.21292 -406.94908 0 1292000 -406.94917 -406.94917 -2.2929051 12.864993 -3.276949 -16.466759 -406.94917 0 1292100 -406.94917 -406.94917 -0.32499479 -2.320464 -1.3655599 2.7110395 -406.94917 0 1292200 -406.94917 -406.94917 0.0014048524 -0.0079027918 -0.012951504 0.025068853 -406.94917 0 1292300 -406.94917 -406.94917 0.0018755011 -0.019469125 -0.0019362047 0.027031833 -406.94917 0 1292400 -406.94917 -406.94917 1.3061019e-05 0.00011483352 -6.5565996e-05 -1.0084467e-05 -406.94917 0 1292412 -406.94917 -406.94917 -7.9302281e-06 -7.433039e-06 -6.5550249e-06 -9.8026203e-06 -406.94917 0 Loop time of 0.246078 on 1 procs for 518 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.948827315 -406.949168602 -406.949168602 Force two-norm initial, final = 0.264668 1.40805e-08 Force max component initial, final = 0.224879 8.40294e-09 Final line search alpha, max atom move = 1 8.40294e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19322 | 0.19322 | 0.19322 | 0.0 | 78.52 Neigh | 0.012695 | 0.012695 | 0.012695 | 0.0 | 5.16 Comm | 0.01019 | 0.01019 | 0.01019 | 0.0 | 4.14 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.17 Other | | 0.02946 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292412 -406.93934 -406.93934 11.502341 -47.184593 -15.523067 97.214682 -406.93934 0 1292500 -406.93942 -406.93942 0.35077906 3.8140346 4.2322017 -6.9938991 -406.93942 0 1292600 -406.93942 -406.93942 -0.69104634 0.18915652 -2.1434484 -0.11884712 -406.93942 0 1292700 -406.93942 -406.93942 -0.13038694 0.11269709 -0.15866033 -0.34519758 -406.93942 0 1292800 -406.93942 -406.93942 0.074121675 -0.028039239 0.64587725 -0.39547298 -406.93942 0 1292900 -406.93942 -406.93942 -0.0022911702 0.0058727231 -0.0084730354 -0.0042731982 -406.93942 0 1293000 -406.93942 -406.93942 -0.0033075808 -0.011018552 0.0066376715 -0.005541862 -406.93942 0 1293100 -406.93942 -406.93942 -0.00096396725 0.0016758106 -0.0041387767 -0.00042893575 -406.93942 0 1293200 -406.93942 -406.93942 5.9844077e-07 1.8600503e-06 -8.1248049e-07 7.477525e-07 -406.93942 0 1293300 -406.93942 -406.93942 -8.4842886e-08 -2.1607716e-07 -3.5097778e-08 -3.353718e-09 -406.93942 0 1293400 -406.93942 -406.93942 6.7881659e-09 5.7053634e-09 8.9864896e-09 5.6726448e-09 -406.93942 0 1293500 -406.93942 -406.93942 -2.7367687e-09 -6.5317232e-09 -7.3237661e-10 -9.4620633e-10 -406.93942 0 1293590 -406.93942 -406.93942 -5.5601029e-10 -3.5301187e-10 -1.5306678e-10 -1.1619522e-09 -406.93942 0 Loop time of 0.495482 on 1 procs for 1178 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.939344632 -406.93942215 -406.93942215 Force two-norm initial, final = 0.100064 1.70226e-12 Force max component initial, final = 0.0833432 9.96132e-13 Final line search alpha, max atom move = 1 9.96132e-13 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40711 | 0.40711 | 0.40711 | 0.0 | 82.16 Neigh | 0.0060885 | 0.0060885 | 0.0060885 | 0.0 | 1.23 Comm | 0.019687 | 0.019687 | 0.019687 | 0.0 | 3.97 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.18 Other | | 0.06155 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 1293590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293590 -406.94607 -406.94607 -6.8784148 33.023222 11.394948 -65.053414 -406.94607 0 1293600 -406.94611 -406.94611 -17.853316 -7.6096346 -15.715968 -30.234346 -406.94611 0 1293700 -406.94612 -406.94612 -0.33086601 7.0408549 -3.9226473 -4.1108056 -406.94612 0 1293800 -406.94612 -406.94612 -0.49449401 -0.70825445 -0.23324213 -0.54198546 -406.94612 0 1293900 -406.94612 -406.94612 -0.037536768 -0.1124416 0.015874269 -0.016042971 -406.94612 0 1294000 -406.94612 -406.94612 -2.2395854e-06 2.3101917e-05 5.9796878e-05 -8.9617552e-05 -406.94612 0 1294100 -406.94612 -406.94612 2.1609837e-07 2.6912589e-07 2.0274191e-07 1.7642732e-07 -406.94612 0 1294200 -406.94612 -406.94612 3.9799034e-09 6.2386236e-09 5.2789979e-09 4.2208867e-10 -406.94612 0 1294213 -406.94612 -406.94612 9.5642883e-10 6.2519925e-10 8.0646051e-10 1.4376267e-09 -406.94612 0 Loop time of 0.261525 on 1 procs for 623 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.946069726 -406.946123077 -406.946123077 Force two-norm initial, final = 0.0695946 2.0402e-12 Force max component initial, final = 0.0557721 1.23254e-12 Final line search alpha, max atom move = 1 1.23254e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21492 | 0.21492 | 0.21492 | 0.0 | 82.18 Neigh | 0.0043888 | 0.0043888 | 0.0043888 | 0.0 | 1.68 Comm | 0.010265 | 0.010265 | 0.010265 | 0.0 | 3.93 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.17 Other | | 0.03142 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1294213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294213 -406.96968 -406.96968 -23.495193 116.23943 38.344539 -225.06955 -406.96968 0 1294300 -406.96994 -406.96994 -1.6036266 -11.364622 1.2113753 5.3423667 -406.96994 0 1294400 -406.96995 -406.96995 0.27485352 0.30414979 0.2312559 0.28915486 -406.96995 0 1294500 -406.96995 -406.96995 -0.35711091 -0.76894525 -0.074130325 -0.22825716 -406.96995 0 1294600 -406.96995 -406.96995 0.028171736 0.016504481 0.042954777 0.025055951 -406.96995 0 1294700 -406.96995 -406.96995 -0.00015792488 -0.00028069035 -4.8260428e-05 -0.00014482386 -406.96995 0 1294800 -406.96995 -406.96995 1.1586502e-05 1.4923412e-05 7.3926399e-06 1.2443454e-05 -406.96995 0 1294900 -406.96995 -406.96995 -2.4289227e-08 -2.0316571e-08 -2.8437076e-08 -2.4114034e-08 -406.96995 0 1294975 -406.96995 -406.96995 4.2926414e-09 5.1526432e-09 3.4150755e-10 7.3837734e-09 -406.96995 0 Loop time of 0.324011 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.969678541 -406.969948988 -406.969948988 Force two-norm initial, final = 0.228836 8.05818e-12 Force max component initial, final = 0.192956 6.33056e-12 Final line search alpha, max atom move = 1 6.33056e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26346 | 0.26346 | 0.26346 | 0.0 | 81.31 Neigh | 0.0083365 | 0.0083365 | 0.0083365 | 0.0 | 2.57 Comm | 0.012834 | 0.012834 | 0.012834 | 0.0 | 3.96 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.18 Other | | 0.03871 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294975 -407.0116 -407.0116 -19.718727 227.46791 66.998756 -353.62284 -407.0116 0 1295000 -407.01213 -407.01213 -20.049555 -21.846899 8.5700044 -46.87177 -407.01213 0 1295100 -407.01219 -407.01219 -2.4577187 -0.40097045 -11.851584 4.8793977 -407.01219 0 1295200 -407.01219 -407.01219 -0.29931441 -0.26914239 0.8447563 -1.4735571 -407.01219 0 1295300 -407.01219 -407.01219 -0.064011701 -0.24862323 -0.19079668 0.24738481 -407.01219 0 1295400 -407.01219 -407.01219 -0.022921305 -0.015816503 -0.027935772 -0.025011638 -407.01219 0 1295500 -407.01219 -407.01219 -0.0023801504 -0.0020180826 -0.0030961386 -0.0020262299 -407.01219 0 1295600 -407.01219 -407.01219 -1.3708937e-05 -4.6648632e-05 -1.6084818e-05 2.1606637e-05 -407.01219 0 1295700 -407.01219 -407.01219 -9.9323509e-06 -1.0962581e-05 -6.3706549e-06 -1.2463817e-05 -407.01219 0 1295717 -407.01219 -407.01219 -4.5215798e-06 -5.304611e-06 -3.6529315e-06 -4.6071968e-06 -407.01219 0 Loop time of 0.331304 on 1 procs for 742 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.011596018 -407.01219322 -407.01219322 Force two-norm initial, final = 0.377149 6.83982e-09 Force max component initial, final = 0.303152 4.54671e-09 Final line search alpha, max atom move = 1 4.54671e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.267 | 0.267 | 0.267 | 0.0 | 80.59 Neigh | 0.012749 | 0.012749 | 0.012749 | 0.0 | 3.85 Comm | 0.013049 | 0.013049 | 0.013049 | 0.0 | 3.94 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.03 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.17 Other | | 0.03783 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295717 -407.07163 -407.07163 17.031327 374.32071 102.56328 -425.79001 -407.07163 0 1295800 -407.07248 -407.07248 -6.4238325 -27.821263 2.1815667 6.3681993 -407.07248 0 1295900 -407.07249 -407.07249 -0.050291162 0.39295011 -0.41960192 -0.12422168 -407.07249 0 1296000 -407.07249 -407.07249 -0.0024617568 0.00054379476 0.0020369761 -0.0099660412 -407.07249 0 1296100 -407.07249 -407.07249 -0.00070186092 -0.0001499733 0.00013032976 -0.0020859392 -407.07249 0 1296200 -407.07249 -407.07249 5.2261355e-07 8.4469081e-06 1.3482843e-05 -2.0361911e-05 -407.07249 0 Loop time of 0.216848 on 1 procs for 483 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.07162916 -407.072492723 -407.072492723 Force two-norm initial, final = 0.506736 2.29975e-08 Force max component initial, final = 0.364996 1.74575e-08 Final line search alpha, max atom move = 1 1.74575e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17106 | 0.17106 | 0.17106 | 0.0 | 78.88 Neigh | 0.011487 | 0.011487 | 0.011487 | 0.0 | 5.30 Comm | 0.0088527 | 0.0088527 | 0.0088527 | 0.0 | 4.08 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.16 Other | | 0.02506 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296200 -407.14768 -407.14768 81.17412 534.51083 155.66924 -446.65772 -407.14768 0 1296300 -407.14866 -407.14866 2.4369233 8.6627121 -14.814878 13.462935 -407.14866 0 1296400 -407.14866 -407.14866 2.0149329 3.5930679 -0.72559232 3.1773232 -407.14866 0 1296500 -407.14866 -407.14866 0.28564775 0.68015326 0.20271132 -0.025921316 -407.14866 0 1296600 -407.14866 -407.14866 0.14404157 0.11806421 0.18225311 0.13180739 -407.14866 0 1296658 -407.14866 -407.14866 -0.018509077 -0.023700613 -0.042489922 0.010663304 -407.14866 0 Loop time of 0.212417 on 1 procs for 458 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.147675963 -407.148664721 -407.148664721 Force two-norm initial, final = 0.623509 4.35286e-05 Force max component initial, final = 0.458172 3.64226e-05 Final line search alpha, max atom move = 1 3.64226e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16528 | 0.16528 | 0.16528 | 0.0 | 77.81 Neigh | 0.01295 | 0.01295 | 0.01295 | 0.0 | 6.10 Comm | 0.0086243 | 0.0086243 | 0.0086243 | 0.0 | 4.06 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.18 Other | | 0.02512 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296658 -407.2369 -407.2369 172.97849 705.11905 239.18283 -425.36641 -407.2369 0 1296700 -407.23782 -407.23782 2.7419462 -9.7554329 10.186504 7.7947678 -407.23782 0 1296800 -407.23787 -407.23787 -0.49566807 -0.72824199 -0.74824824 -0.010513991 -407.23787 0 1296900 -407.23787 -407.23787 -0.036542597 -0.069725613 -0.086099889 0.046197711 -407.23787 0 1297000 -407.23787 -407.23787 0.011273166 -0.098841132 -0.06118789 0.19384852 -407.23787 0 1297100 -407.23787 -407.23787 -0.0087525311 -0.016622916 -0.010256983 0.00062230512 -407.23787 0 1297121 -407.23787 -407.23787 -8.8490337e-05 -6.9373425e-05 -0.00013841656 -5.7681025e-05 -407.23787 0 Loop time of 0.207984 on 1 procs for 463 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.236903959 -407.23787098 -407.23787098 Force two-norm initial, final = 0.744136 3.36353e-07 Force max component initial, final = 0.604413 1.18659e-07 Final line search alpha, max atom move = 1 1.18659e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16358 | 0.16358 | 0.16358 | 0.0 | 78.65 Neigh | 0.012389 | 0.012389 | 0.012389 | 0.0 | 5.96 Comm | 0.0083263 | 0.0083263 | 0.0083263 | 0.0 | 4.00 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.16 Other | | 0.0233 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297121 -407.33715 -407.33715 317.99258 940.154 348.35686 -334.53312 -407.33715 0 1297200 -407.3379 -407.3379 -5.4078766 13.107425 -10.859232 -18.471823 -407.3379 0 1297300 -407.33791 -407.33791 1.1907924 1.6627856 0.37987982 1.5297119 -407.33791 0 1297400 -407.33791 -407.33791 0.23034032 -0.00096375036 0.19792378 0.49406092 -407.33791 0 1297500 -407.33791 -407.33791 -0.0024469759 0.031112632 -0.012785783 -0.025667776 -407.33791 0 1297574 -407.33791 -407.33791 -0.0011330939 -0.0012240057 -0.0012592099 -0.00091606611 -407.33791 0 Loop time of 0.198128 on 1 procs for 453 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.337151561 -407.337912099 -407.337912099 Force two-norm initial, final = 0.910913 1.76773e-06 Force max component initial, final = 0.805936 1.07965e-06 Final line search alpha, max atom move = 1 1.07965e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15291 | 0.15291 | 0.15291 | 0.0 | 77.18 Neigh | 0.013628 | 0.013628 | 0.013628 | 0.0 | 6.88 Comm | 0.0082746 | 0.0082746 | 0.0082746 | 0.0 | 4.18 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.16 Other | | 0.02294 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297574 -407.44494 -407.44494 448.7616 1177.9009 406.40357 -238.01964 -407.44494 0 1297600 -407.44551 -407.44551 -2.4929481 -7.4720153 2.1360351 -2.142864 -407.44551 0 1297700 -407.44554 -407.44554 -3.2278756 -2.8424904 -3.8405095 -3.0006269 -407.44554 0 1297800 -407.44554 -407.44554 -0.7915016 -1.9832527 0.13308195 -0.52433399 -407.44554 0 1297900 -407.44554 -407.44554 -0.080473363 0.017730683 -0.11806842 -0.14108235 -407.44554 0 1298000 -407.44554 -407.44554 0.0045483724 -0.0073961348 -0.034124977 0.055166229 -407.44554 0 1298100 -407.44554 -407.44554 0.0008670865 0.0004959436 0.0009940491 0.0011112668 -407.44554 0 1298200 -407.44554 -407.44554 1.0061719e-05 3.8039298e-06 1.5656782e-05 1.0724445e-05 -407.44554 0 1298300 -407.44554 -407.44554 -9.187349e-10 7.6092605e-09 -9.1009957e-10 -9.4553656e-09 -407.44554 0 1298347 -407.44554 -407.44554 -1.1320411e-10 4.6791415e-10 -1.4305541e-09 6.2302759e-10 -407.44554 0 Loop time of 0.322117 on 1 procs for 773 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.444942495 -407.445536215 -407.445536215 Force two-norm initial, final = 1.08967 2.37282e-12 Force max component initial, final = 1.00993 1.22695e-12 Final line search alpha, max atom move = 1 1.22695e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2568 | 0.2568 | 0.2568 | 0.0 | 79.72 Neigh | 0.012621 | 0.012621 | 0.012621 | 0.0 | 3.92 Comm | 0.013297 | 0.013297 | 0.013297 | 0.0 | 4.13 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.18 Other | | 0.03874 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298347 -407.54903 -407.54903 434.84671 1188.1845 354.35564 -238.00002 -407.54903 0 1298400 -407.54963 -407.54963 2.9449578 2.4724167 3.0110866 3.3513701 -407.54963 0 1298500 -407.54964 -407.54964 -0.76453562 0.17055721 -0.71837241 -1.7457916 -407.54964 0 1298600 -407.54964 -407.54964 -0.2337795 0.043709367 -0.32509441 -0.41995347 -407.54964 0 1298700 -407.54964 -407.54964 0.092652979 0.23523427 -0.79300727 0.83573194 -407.54964 0 1298800 -407.54964 -407.54964 0.0044863816 0.010546938 -0.012534246 0.015446452 -407.54964 0 1298900 -407.54964 -407.54964 3.8477663e-05 0.00022970176 0.00015982106 -0.00027408983 -407.54964 0 1299000 -407.54964 -407.54964 2.0595358e-05 -0.00010560853 4.9058606e-05 0.00011833599 -407.54964 0 1299013 -407.54964 -407.54964 -0.0003551365 -0.00017791096 -0.00044239946 -0.00044509907 -407.54964 0 Loop time of 0.275895 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.54903212 -407.549635349 -407.549635349 Force two-norm initial, final = 1.0847 5.61953e-07 Force max component initial, final = 1.01904 3.81958e-07 Final line search alpha, max atom move = 1 3.81958e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22124 | 0.22124 | 0.22124 | 0.0 | 80.19 Neigh | 0.0088639 | 0.0088639 | 0.0088639 | 0.0 | 3.21 Comm | 0.011127 | 0.011127 | 0.011127 | 0.0 | 4.03 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.18 Other | | 0.03409 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299013 -407.63112 -407.63112 372.04328 1056.9841 286.86096 -227.71523 -407.63112 0 1299100 -407.63164 -407.63164 7.1786965 7.2449714 9.7408041 4.5503139 -407.63164 0 1299200 -407.63164 -407.63164 0.34209985 0.84677997 0.12978177 0.049737803 -407.63164 0 1299300 -407.63164 -407.63164 0.0038270668 -0.023192222 0.023618955 0.011054467 -407.63164 0 1299379 -407.63164 -407.63164 -0.0029586565 -0.0040393236 -0.00093186461 -0.0039047813 -407.63164 0 Loop time of 0.158733 on 1 procs for 366 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.63112294 -407.631638055 -407.631638055 Force two-norm initial, final = 0.961558 6.25072e-06 Force max component initial, final = 0.906784 3.46418e-06 Final line search alpha, max atom move = 1 3.46418e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12419 | 0.12419 | 0.12419 | 0.0 | 78.24 Neigh | 0.0092299 | 0.0092299 | 0.0092299 | 0.0 | 5.81 Comm | 0.0065973 | 0.0065973 | 0.0065973 | 0.0 | 4.16 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.02 Modify | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.17 Other | | 0.01841 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299379 -407.68313 -407.68313 301.88215 748.31613 336.65736 -179.32704 -407.68313 0 1299400 -407.68339 -407.68339 0.17459157 31.320873 42.002494 -72.799593 -407.68339 0 1299500 -407.68341 -407.68341 -2.2905726 -2.4639723 -2.5743172 -1.8334284 -407.68341 0 1299600 -407.68341 -407.68341 -0.25587243 0.075009999 0.021539519 -0.8641668 -407.68341 0 1299700 -407.68341 -407.68341 0.051702276 0.32866453 0.50473641 -0.67829412 -407.68341 0 1299800 -407.68341 -407.68341 0.0054808593 -0.018964516 0.0022874811 0.033119613 -407.68341 0 1299900 -407.68341 -407.68341 0.00048085931 0.001203525 -0.00082708744 0.0010661403 -407.68341 0 1300000 -407.68341 -407.68341 -2.028911e-05 -0.00056865535 0.00019613808 0.00031164994 -407.68341 0 1300056 -407.68341 -407.68341 9.6253327e-05 0.00012491024 0.00012105683 4.2792913e-05 -407.68341 0 Loop time of 0.303089 on 1 procs for 677 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.683134968 -407.683411928 -407.683411928 Force two-norm initial, final = 0.722005 1.79403e-07 Force max component initial, final = 0.642143 1.07168e-07 Final line search alpha, max atom move = 1 1.07168e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24538 | 0.24538 | 0.24538 | 0.0 | 80.96 Neigh | 0.0075619 | 0.0075619 | 0.0075619 | 0.0 | 2.49 Comm | 0.012141 | 0.012141 | 0.012141 | 0.0 | 4.01 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.16 Other | | 0.03741 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 1300056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300056 -407.71888 -407.71888 121.04827 142.72588 446.52386 -226.10494 -407.71888 0 1300100 -407.71922 -407.71922 -3.1871621 -3.8403015 -3.8302793 -1.8909055 -407.71922 0 1300200 -407.71924 -407.71924 1.3521304 -1.7869005 3.1172417 2.72605 -407.71924 0 1300300 -407.71925 -407.71925 -0.20591819 -0.38857752 -0.067586552 -0.1615905 -407.71925 0 1300400 -407.71925 -407.71925 -0.018019623 -0.0198834 0.0066810375 -0.040856506 -407.71925 0 1300500 -407.71925 -407.71925 0.00063900757 0.0034781838 -0.0024863868 0.00092522572 -407.71925 0 1300600 -407.71925 -407.71925 1.103628e-07 -1.8016163e-06 -3.3733209e-06 5.5060256e-06 -407.71925 0 1300638 -407.71925 -407.71925 9.6991222e-06 9.7838871e-06 1.2277258e-05 7.0362215e-06 -407.71925 0 Loop time of 0.255478 on 1 procs for 582 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.718882747 -407.719247063 -407.719247063 Force two-norm initial, final = 0.450439 1.4779e-08 Force max component initial, final = 0.383249 1.05356e-08 Final line search alpha, max atom move = 1 1.05356e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20272 | 0.20272 | 0.20272 | 0.0 | 79.35 Neigh | 0.010413 | 0.010413 | 0.010413 | 0.0 | 4.08 Comm | 0.012105 | 0.012105 | 0.012105 | 0.0 | 4.74 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.17 Other | | 0.02973 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300638 -407.75482 -407.75482 -154.29226 -567.40393 470.30617 -365.77901 -407.75482 0 1300700 -407.7557 -407.7557 -4.9431369 -22.575427 2.892622 4.8533946 -407.7557 0 1300800 -407.75574 -407.75574 -0.60086679 -4.0950708 3.2572015 -0.96473107 -407.75574 0 1300900 -407.75574 -407.75574 0.10571012 0.20490554 0.084404965 0.027819859 -407.75574 0 1301000 -407.75574 -407.75574 0.012551322 -0.009744201 -0.07027424 0.11767241 -407.75574 0 1301100 -407.75574 -407.75574 0.0033805684 -0.0045261619 0.003159906 0.011507961 -407.75574 0 1301200 -407.75574 -407.75574 2.607256e-05 7.1257319e-05 6.4572003e-06 5.0316109e-07 -407.75574 0 1301237 -407.75574 -407.75574 6.3710589e-06 1.0844301e-05 5.2908901e-06 2.9779858e-06 -407.75574 0 Loop time of 0.253948 on 1 procs for 599 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.754818918 -407.755739226 -407.755739226 Force two-norm initial, final = 0.712099 1.07579e-08 Force max component initial, final = 0.487029 9.31062e-09 Final line search alpha, max atom move = 1 9.31062e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20099 | 0.20099 | 0.20099 | 0.0 | 79.15 Neigh | 0.012079 | 0.012079 | 0.012079 | 0.0 | 4.76 Comm | 0.010394 | 0.010394 | 0.010394 | 0.0 | 4.09 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.03 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.17 Other | | 0.02999 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301237 -407.78667 -407.78667 -318.0488 -1033.1558 450.42607 -371.41668 -407.78667 0 1301300 -407.78771 -407.78771 -2.3046918 -1.5864011 6.0562871 -11.383962 -407.78771 0 1301400 -407.78773 -407.78773 13.089593 9.3074049 18.175235 11.786139 -407.78773 0 1301500 -407.78773 -407.78773 0.16004375 1.0950913 -1.7561924 1.1412323 -407.78773 0 1301600 -407.78773 -407.78773 -0.51180661 -0.55199632 -0.76808177 -0.21534172 -407.78773 0 1301700 -407.78773 -407.78773 -0.0015176717 -0.00034757621 -0.00073948366 -0.0034659551 -407.78773 0 1301800 -407.78773 -407.78773 -2.6813175e-05 -1.5777279e-05 -1.6114893e-05 -4.8547352e-05 -407.78773 0 1301900 -407.78773 -407.78773 -5.019171e-07 7.9734857e-07 -1.5094958e-06 -7.9360408e-07 -407.78773 0 1301953 -407.78773 -407.78773 1.3354892e-08 -4.2841073e-07 3.9152038e-07 7.6955025e-08 -407.78773 0 Loop time of 0.308565 on 1 procs for 716 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.786672311 -407.787729419 -407.787729419 Force two-norm initial, final = 1.02242 6.32755e-10 Force max component initial, final = 0.886679 3.67826e-10 Final line search alpha, max atom move = 1 3.67826e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24648 | 0.24648 | 0.24648 | 0.0 | 79.88 Neigh | 0.012934 | 0.012934 | 0.012934 | 0.0 | 4.19 Comm | 0.012329 | 0.012329 | 0.012329 | 0.0 | 4.00 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.17 Other | | 0.03622 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301953 -407.7988 -407.7988 -231.69326 -1031.3462 479.67139 -143.40498 -407.7988 0 1302000 -407.79947 -407.79947 22.295756 20.043129 21.860886 24.983253 -407.79947 0 1302100 -407.79949 -407.79949 -12.085953 -16.249061 14.579086 -34.587883 -407.79949 0 1302200 -407.79949 -407.79949 -0.30021291 0.26652583 -0.18258056 -0.98458399 -407.79949 0 1302300 -407.79949 -407.79949 0.00086950582 0.0044425999 0.00079771657 -0.002631799 -407.79949 0 1302400 -407.79949 -407.79949 -4.9672173e-07 -3.0429621e-07 -6.8346332e-07 -5.0240566e-07 -407.79949 0 1302500 -407.79949 -407.79949 -8.3930191e-08 -1.0077128e-07 -1.0216865e-07 -4.8850639e-08 -407.79949 0 1302518 -407.79949 -407.79949 -5.4097854e-09 -7.7126381e-09 -5.1152007e-09 -3.4015172e-09 -407.79949 0 Loop time of 0.22541 on 1 procs for 565 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 = -407.79879832 -407.799489933 -407.799489933 Force two-norm initial, final = 0.985585 9.78736e-12 Force max component initial, final = 0.884922 6.62128e-12 Final line search alpha, max atom move = 1 6.62128e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17399 | 0.17399 | 0.17399 | 0.0 | 77.19 Neigh | 0.012648 | 0.012648 | 0.012648 | 0.0 | 5.61 Comm | 0.0099792 | 0.0099792 | 0.0099792 | 0.0 | 4.43 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.19 Other | | 0.02829 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302518 -407.78335 -407.78335 48.385689 -630.15436 557.61334 217.69809 -407.78335 0 1302600 -407.78419 -407.78419 -1.2453102 -9.8513384 3.1865868 2.928821 -407.78419 0 1302700 -407.7842 -407.7842 2.4357433 -1.5221455 5.7617195 3.0676558 -407.7842 0 1302800 -407.7842 -407.7842 0.069167503 -0.17722189 0.21046265 0.17426175 -407.7842 0 1302900 -407.7842 -407.7842 -0.054597474 -0.050875167 -0.033938931 -0.078978326 -407.7842 0 1303000 -407.7842 -407.7842 -2.1787954e-08 4.1803155e-06 8.9226858e-07 -5.1379479e-06 -407.7842 0 1303054 -407.7842 -407.7842 -1.7465331e-07 1.0087845e-06 -2.3047612e-06 7.7201672e-07 -407.7842 0 Loop time of 0.215193 on 1 procs for 536 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.783347141 -407.784203446 -407.784203446 Force two-norm initial, final = 0.751615 2.31068e-09 Force max component initial, final = 0.540615 1.97642e-09 Final line search alpha, max atom move = 1 1.97642e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16516 | 0.16516 | 0.16516 | 0.0 | 76.75 Neigh | 0.013083 | 0.013083 | 0.013083 | 0.0 | 6.08 Comm | 0.009619 | 0.009619 | 0.009619 | 0.0 | 4.47 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.18 Other | | 0.02688 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303054 -407.83995 -407.83995 -349.77986 -280.8862 -227.91753 -540.53586 -407.83995 0 1303100 -407.84131 -407.84131 -15.657916 5.9564452 -37.298206 -15.631987 -407.84131 0 1303200 -407.84138 -407.84138 1.4165559 3.7167605 0.15083067 0.38207663 -407.84138 0 1303300 -407.84138 -407.84138 0.44584755 0.3779616 0.54257178 0.41700926 -407.84138 0 1303400 -407.84138 -407.84138 -0.26631717 -0.2700388 -0.27137779 -0.25753493 -407.84138 0 1303494 -407.84138 -407.84138 -0.067117381 -0.092870017 -0.030093547 -0.078388578 -407.84138 0 Loop time of 0.192222 on 1 procs for 440 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.839947981 -407.841381614 -407.841381614 Force two-norm initial, final = 0.576169 0.000109695 Force max component initial, final = 0.463768 7.96624e-05 Final line search alpha, max atom move = 1 7.96624e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14688 | 0.14688 | 0.14688 | 0.0 | 76.41 Neigh | 0.01216 | 0.01216 | 0.01216 | 0.0 | 6.33 Comm | 0.0085278 | 0.0085278 | 0.0085278 | 0.0 | 4.44 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.17 Other | | 0.02428 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303494 -407.80487 -407.80487 369.33144 -186.87265 745.41299 549.45398 -407.80487 0 1303500 -407.80634 -407.80634 -338.95472 -407.73061 -67.395784 -541.73776 -407.80634 0 1303600 -407.80687 -407.80687 -1.744223 -0.21643402 -1.677377 -3.3388578 -407.80687 0 1303700 -407.80689 -407.80689 -3.4336826 -7.5380079 -3.0270559 0.2640159 -407.80689 0 1303800 -407.80689 -407.80689 0.055049449 0.12510153 0.15752974 -0.11748292 -407.80689 0 1303900 -407.80689 -407.80689 -0.064040065 -0.020600738 0.044675053 -0.21619451 -407.80689 0 1304000 -407.80689 -407.80689 0.00013870692 -0.00095646492 -0.00017324737 0.001545833 -407.80689 0 1304049 -407.80689 -407.80689 4.4665375e-05 0.00012460251 8.8863946e-05 -7.9470334e-05 -407.80689 0 Loop time of 0.236732 on 1 procs for 555 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.804866873 -407.806893604 -407.806893604 Force two-norm initial, final = 0.828096 2.47494e-07 Force max component initial, final = 0.639386 1.0695e-07 Final line search alpha, max atom move = 1 1.0695e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18107 | 0.18107 | 0.18107 | 0.0 | 76.49 Neigh | 0.016197 | 0.016197 | 0.016197 | 0.0 | 6.84 Comm | 0.010288 | 0.010288 | 0.010288 | 0.0 | 4.35 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.19 Other | | 0.02864 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304049 -407.75143 -407.75143 509.53844 29.758593 766.17782 732.6789 -407.75143 0 1304100 -407.75431 -407.75431 48.206719 -45.855127 87.056617 103.41867 -407.75431 0 1304200 -407.75443 -407.75443 -24.039485 -45.462737 -14.51152 -12.144198 -407.75443 0 1304300 -407.75443 -407.75443 0.058531044 0.55153082 -0.29826391 -0.07767378 -407.75443 0 1304400 -407.75443 -407.75443 0.02966387 0.050815043 0.013662829 0.024513737 -407.75443 0 1304500 -407.75443 -407.75443 0.00011084096 0.0022858371 -0.0011360744 -0.00081723978 -407.75443 0 1304600 -407.75443 -407.75443 7.9895409e-06 -4.0993816e-06 2.2303503e-05 5.7645016e-06 -407.75443 0 1304616 -407.75443 -407.75443 2.1417745e-06 1.0987427e-05 1.0119133e-05 -1.4681237e-05 -407.75443 0 Loop time of 0.244387 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.751427705 -407.754432122 -407.754432122 Force two-norm initial, final = 0.933595 1.84833e-08 Force max component initial, final = 0.657392 1.2599e-08 Final line search alpha, max atom move = 1 1.2599e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18275 | 0.18275 | 0.18275 | 0.0 | 74.78 Neigh | 0.021553 | 0.021553 | 0.021553 | 0.0 | 8.82 Comm | 0.010742 | 0.010742 | 0.010742 | 0.0 | 4.40 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.17 Other | | 0.02886 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304616 -407.68983 -407.68983 331.34709 -156.1387 536.31031 613.86967 -407.68983 0 1304700 -407.69207 -407.69207 3.0152945 2.8008729 5.0146627 1.2303479 -407.69207 0 1304800 -407.69209 -407.69209 0.010324 -0.30719949 -0.18853593 0.52670742 -407.69209 0 1304900 -407.69209 -407.69209 -1.1464397 -0.099727433 -1.2624078 -2.0771839 -407.69209 0 1305000 -407.69209 -407.69209 0.0069045267 0.13128633 -0.15899025 0.048417508 -407.69209 0 1305100 -407.69209 -407.69209 0.00013403996 0.00012374208 0.00016541794 0.00011295987 -407.69209 0 1305200 -407.69209 -407.69209 -3.4210383e-08 9.3576447e-08 -1.2193494e-07 -7.4272662e-08 -407.69209 0 1305300 -407.69209 -407.69209 -3.5640145e-08 -3.0456702e-08 -5.0245029e-08 -2.6218704e-08 -407.69209 0 1305338 -407.69209 -407.69209 -2.9510022e-10 -1.5350719e-09 6.8142089e-11 5.8162914e-10 -407.69209 0 Loop time of 0.310686 on 1 procs for 722 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 = -407.689829383 -407.692094564 -407.692094564 Force two-norm initial, final = 0.734128 2.28368e-12 Force max component initial, final = 0.526929 1.31839e-12 Final line search alpha, max atom move = 1 1.31839e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23782 | 0.23782 | 0.23782 | 0.0 | 76.55 Neigh | 0.019946 | 0.019946 | 0.019946 | 0.0 | 6.42 Comm | 0.013829 | 0.013829 | 0.013829 | 0.0 | 4.45 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.18 Other | | 0.03844 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305338 -407.62749 -407.62749 -75.457248 -552.63686 77.974656 248.29046 -407.62749 0 1305400 -407.62814 -407.62814 3.1764144 -7.7048524 32.394538 -15.160443 -407.62814 0 1305500 -407.62817 -407.62817 -0.46765697 -0.49779845 -0.025409655 -0.87976281 -407.62817 0 1305600 -407.62817 -407.62817 -0.13661257 -0.23560988 0.063564874 -0.2377927 -407.62817 0 1305700 -407.62817 -407.62817 -0.010539318 0.056890559 -0.099661715 0.011153204 -407.62817 0 1305800 -407.62817 -407.62817 -2.5409207e-05 -0.00022151461 0.00014365568 1.631315e-06 -407.62817 0 1305900 -407.62817 -407.62817 -1.3022742e-06 7.5285291e-06 -1.670371e-05 5.2683579e-06 -407.62817 0 1305968 -407.62817 -407.62817 -1.8540244e-08 8.8725757e-09 -2.780978e-08 -3.6683528e-08 -407.62817 0 Loop time of 0.256439 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.627493541 -407.628172691 -407.628172691 Force two-norm initial, final = 0.532401 1.42439e-10 Force max component initial, final = 0.47451 3.14914e-11 Final line search alpha, max atom move = 1 3.14914e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1993 | 0.1993 | 0.1993 | 0.0 | 77.72 Neigh | 0.01401 | 0.01401 | 0.01401 | 0.0 | 5.46 Comm | 0.011118 | 0.011118 | 0.011118 | 0.0 | 4.34 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.18 Other | | 0.03149 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305968 -407.56995 -407.56995 -380.46388 -780.51684 -313.06682 -47.80798 -407.56995 0 1306000 -407.57014 -407.57014 3.0851227 1.9227489 2.305751 5.0268681 -407.57014 0 1306100 -407.57015 -407.57015 0.16144377 -0.19193577 1.9721603 -1.2958932 -407.57015 0 1306200 -407.57015 -407.57015 0.38138896 1.1966826 0.95012414 -1.0026398 -407.57015 0 1306300 -407.57015 -407.57015 -0.2940464 -0.36215835 -0.53876055 0.018779711 -407.57015 0 1306400 -407.57015 -407.57015 -0.0057966771 0.00048854383 0.00047480374 -0.018353379 -407.57015 0 1306500 -407.57015 -407.57015 -0.0013104066 0.0018493291 -0.0034776879 -0.0023028611 -407.57015 0 1306600 -407.57015 -407.57015 -0.0018095048 -0.0027149036 -0.0026678471 -4.5763812e-05 -407.57015 0 1306700 -407.57015 -407.57015 -0.00010929892 -0.00010747398 -9.8142786e-05 -0.00012228 -407.57015 0 1306800 -407.57015 -407.57015 8.3870451e-09 2.8824132e-08 3.3456003e-08 -3.7119e-08 -407.57015 0 1306900 -407.57015 -407.57015 -1.8180964e-08 -1.2834912e-08 -3.2736816e-08 -8.9711644e-09 -407.57015 0 1306941 -407.57015 -407.57015 -3.5868723e-09 -1.0021124e-08 -4.609626e-09 3.8701328e-09 -407.57015 0 Loop time of 0.382654 on 1 procs for 973 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.569948955 -407.570148167 -407.570148167 Force two-norm initial, final = 0.723978 1.06599e-11 Force max component initial, final = 0.670161 8.60518e-12 Final line search alpha, max atom move = 1 8.60518e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30878 | 0.30878 | 0.30878 | 0.0 | 80.69 Neigh | 0.0077932 | 0.0077932 | 0.0077932 | 0.0 | 2.04 Comm | 0.016043 | 0.016043 | 0.016043 | 0.0 | 4.19 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.04 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.18 Other | | 0.04922 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306941 -407.52206 -407.52206 -443.68968 -747.35258 -450.6984 -133.01806 -407.52206 0 1307000 -407.52227 -407.52227 -0.21840958 -8.7090018 -4.8583413 12.912114 -407.52227 0 1307100 -407.52228 -407.52228 -0.24211169 -0.66260825 -0.066252241 0.0025254025 -407.52228 0 1307200 -407.52228 -407.52228 0.014599609 0.012641549 0.0080186281 0.02313865 -407.52228 0 1307300 -407.52228 -407.52228 -0.012024993 -0.01598374 -0.025854542 0.0057633025 -407.52228 0 1307400 -407.52228 -407.52228 7.3229731e-08 1.5967481e-05 1.4719687e-05 -3.0467478e-05 -407.52228 0 1307500 -407.52228 -407.52228 2.5232157e-08 2.2986559e-08 3.4478845e-08 1.8231068e-08 -407.52228 0 1307541 -407.52228 -407.52228 4.9708837e-09 1.7861685e-09 4.4765287e-09 8.6499538e-09 -407.52228 0 Loop time of 0.236773 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.522058358 -407.52227552 -407.52227552 Force two-norm initial, final = 0.758816 1.04158e-11 Force max component initial, final = 0.641516 7.42199e-12 Final line search alpha, max atom move = 1 7.42199e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18997 | 0.18997 | 0.18997 | 0.0 | 80.23 Neigh | 0.0063837 | 0.0063837 | 0.0063837 | 0.0 | 2.70 Comm | 0.00998 | 0.00998 | 0.00998 | 0.0 | 4.21 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.19 Other | | 0.02994 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 1307541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307541 -407.48661 -407.48661 -331.5455 -549.9124 -370.25015 -74.473948 -407.48661 0 1307600 -407.48674 -407.48674 -1.7582397 -0.78008961 -2.0414594 -2.45317 -407.48674 0 1307700 -407.48674 -407.48674 -1.8729103 -4.97418 -0.3852047 -0.25934627 -407.48674 0 1307800 -407.48674 -407.48674 -0.28970756 -0.11063208 -0.31815565 -0.44033496 -407.48674 0 1307900 -407.48674 -407.48674 1.1166542 1.0057626 1.4758797 0.86832046 -407.48674 0 1308000 -407.48674 -407.48674 -0.04993899 0.15500044 0.027131513 -0.33194892 -407.48674 0 1308100 -407.48674 -407.48674 -0.020359611 0.028408445 -0.18653573 0.097048454 -407.48674 0 1308200 -407.48674 -407.48674 -0.0085706221 -0.09554565 0.10624997 -0.036416189 -407.48674 0 1308278 -407.48674 -407.48674 -0.040293433 -0.042891484 -0.050403038 -0.027585777 -407.48674 0 Loop time of 0.286574 on 1 procs for 737 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.486609348 -407.486738169 -407.486738169 Force two-norm initial, final = 0.573287 6.42493e-05 Force max component initial, final = 0.471887 4.32452e-05 Final line search alpha, max atom move = 1 4.32452e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23191 | 0.23191 | 0.23191 | 0.0 | 80.92 Neigh | 0.0054545 | 0.0054545 | 0.0054545 | 0.0 | 1.90 Comm | 0.011924 | 0.011924 | 0.011924 | 0.0 | 4.16 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.18 Other | | 0.03669 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308278 -407.46658 -407.46658 -157.13317 -286.35108 -202.84421 17.795776 -407.46658 0 1308300 -407.46661 -407.46661 -10.672999 -1.7794664 -2.8084696 -27.431061 -407.46661 0 1308400 -407.46662 -407.46662 -2.0205183 -2.4377728 0.65001381 -4.2737959 -407.46662 0 1308500 -407.46662 -407.46662 0.2947238 0.21041091 0.32820863 0.34555185 -407.46662 0 1308600 -407.46662 -407.46662 -0.10696863 -0.15665483 -0.085513711 -0.078737346 -407.46662 0 1308700 -407.46662 -407.46662 -0.0052446249 -0.0050356784 -0.0084164039 -0.0022817923 -407.46662 0 1308800 -407.46662 -407.46662 -3.7513636e-05 6.9927067e-05 -6.239363e-05 -0.00012007434 -407.46662 0 1308876 -407.46662 -407.46662 -1.0541189e-09 -3.613445e-07 6.5514559e-08 2.9266759e-07 -407.46662 0 Loop time of 0.232201 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.466575636 -407.466615843 -407.466615843 Force two-norm initial, final = 0.301875 6.55139e-10 Force max component initial, final = 0.245664 3.10003e-10 Final line search alpha, max atom move = 1 3.10003e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18766 | 0.18766 | 0.18766 | 0.0 | 80.82 Neigh | 0.0044188 | 0.0044188 | 0.0044188 | 0.0 | 1.90 Comm | 0.0098248 | 0.0098248 | 0.0098248 | 0.0 | 4.23 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.19 Other | | 0.02979 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 1308876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308876 -407.46441 -407.46441 13.783865 -24.610979 -16.931046 82.893622 -407.46441 0 1308900 -407.46442 -407.46442 -5.6631016 -5.3771923 3.1345284 -14.746641 -407.46442 0 1309000 -407.46442 -407.46442 0.078402456 -0.23195235 0.97420997 -0.50705025 -407.46442 0 1309100 -407.46442 -407.46442 0.16777369 0.28729536 -0.12599949 0.3420252 -407.46442 0 1309200 -407.46442 -407.46442 0.086873945 0.04188045 0.13687979 0.081861596 -407.46442 0 1309300 -407.46442 -407.46442 -0.020408736 -0.017668062 -0.0035576792 -0.040000468 -407.46442 0 1309400 -407.46442 -407.46442 -0.0089340781 -0.012682513 -0.0046669173 -0.0094528038 -407.46442 0 1309500 -407.46442 -407.46442 -0.00077768729 0.00021395428 -0.00091904558 -0.0016279706 -407.46442 0 1309600 -407.46442 -407.46442 -0.0019016923 -0.0028781865 -0.00043657013 -0.0023903203 -407.46442 0 1309700 -407.46442 -407.46442 -4.0494482e-08 -1.1210936e-06 6.937703e-07 3.0583987e-07 -407.46442 0 1309800 -407.46442 -407.46442 -2.8008414e-09 -5.603115e-09 -5.5082546e-10 -2.2485838e-09 -407.46442 0 1309850 -407.46442 -407.46442 -4.3213276e-09 2.0471759e-09 -2.6995107e-09 -1.2311648e-08 -407.46442 0 Loop time of 0.388201 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.46441172 -407.464424174 -407.464424174 Force two-norm initial, final = 0.0760524 1.17995e-11 Force max component initial, final = 0.0711074 1.05608e-11 Final line search alpha, max atom move = 1 1.05608e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31697 | 0.31697 | 0.31697 | 0.0 | 81.65 Neigh | 0.0034645 | 0.0034645 | 0.0034645 | 0.0 | 0.89 Comm | 0.016134 | 0.016134 | 0.016134 | 0.0 | 4.16 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.04 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.19 Other | | 0.05076 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 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 : 1309850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309850 -407.48045 -407.48045 179.5697 237.05601 169.03473 132.61835 -407.48045 0 1309900 -407.4805 -407.4805 -0.22186435 -0.55933589 -1.5649464 1.4586892 -407.4805 0 1310000 -407.4805 -407.4805 -0.48976348 -0.53234152 -0.62477727 -0.31217165 -407.4805 0 1310100 -407.4805 -407.4805 -0.22977896 -0.35710837 -0.1693972 -0.16283131 -407.4805 0 1310200 -407.4805 -407.4805 0.0016858062 0.003619953 0.00071114157 0.00072632401 -407.4805 0 1310300 -407.4805 -407.4805 2.1714431e-07 -1.6108502e-07 7.1101564e-07 1.0150231e-07 -407.4805 0 1310400 -407.4805 -407.4805 9.231647e-10 -2.3633598e-09 -1.6195305e-10 5.294807e-09 -407.4805 0 1310480 -407.4805 -407.4805 1.6539909e-09 4.5781117e-10 -1.6538234e-10 4.669544e-09 -407.4805 0 Loop time of 0.246768 on 1 procs for 630 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.480450634 -407.480502044 -407.480502044 Force two-norm initial, final = 0.275171 4.48376e-12 Force max component initial, final = 0.203352 4.00614e-12 Final line search alpha, max atom move = 1 4.00614e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20051 | 0.20051 | 0.20051 | 0.0 | 81.25 Neigh | 0.0039489 | 0.0039489 | 0.0039489 | 0.0 | 1.60 Comm | 0.010275 | 0.010275 | 0.010275 | 0.0 | 4.16 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.18 Other | | 0.03152 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 1310480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310480 -407.51254 -407.51254 349.99432 504.13171 343.38461 202.46663 -407.51254 0 1310500 -407.51268 -407.51268 30.187415 20.770153 44.857836 24.934258 -407.51268 0 1310600 -407.5127 -407.5127 -0.064144952 -1.1131328 0.085590371 0.83510762 -407.5127 0 1310700 -407.51271 -407.51271 -1.0147146 -1.8230272 -1.3952341 0.17411754 -407.51271 0 1310800 -407.51271 -407.51271 -0.0005583075 -0.022404932 -0.0016174066 0.022347416 -407.51271 0 1310845 -407.51271 -407.51271 -0.032067039 -0.058388654 0.0062116173 -0.044024081 -407.51271 0 Loop time of 0.152001 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.512544915 -407.512706298 -407.512706298 Force two-norm initial, final = 0.55261 6.31722e-05 Force max component initial, final = 0.43251 5.00954e-05 Final line search alpha, max atom move = 1 5.00954e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11741 | 0.11741 | 0.11741 | 0.0 | 77.24 Neigh | 0.009387 | 0.009387 | 0.009387 | 0.0 | 6.18 Comm | 0.0066054 | 0.0066054 | 0.0066054 | 0.0 | 4.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.17 Other | | 0.01831 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 1310845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310845 -407.55769 -407.55769 471.75248 717.79216 451.15276 246.31252 -407.55769 0 1310900 -407.55796 -407.55796 -12.47302 -12.651211 -12.789727 -11.978123 -407.55796 0 1311000 -407.55797 -407.55797 -0.6762808 -1.5650382 0.068829557 -0.53263374 -407.55797 0 1311100 -407.55797 -407.55797 0.31788939 0.51641943 0.091299351 0.3459494 -407.55797 0 1311200 -407.55797 -407.55797 0.00030460326 0.00031015204 0.0002776894 0.00032596836 -407.55797 0 1311300 -407.55797 -407.55797 1.0273241e-07 1.5544805e-06 1.5508847e-06 -2.797168e-06 -407.55797 0 1311400 -407.55797 -407.55797 4.1253701e-08 1.6884553e-08 7.2775053e-08 3.4101496e-08 -407.55797 0 1311455 -407.55797 -407.55797 -9.2404475e-09 -1.9099792e-09 -2.7265393e-09 -2.3084824e-08 -407.55797 0 Loop time of 0.248131 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.5576853 -407.557967224 -407.557967224 Force two-norm initial, final = 0.759142 2.02156e-11 Force max component initial, final = 0.615965 1.98175e-11 Final line search alpha, max atom move = 1 1.98175e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19703 | 0.19703 | 0.19703 | 0.0 | 79.40 Neigh | 0.0095618 | 0.0095618 | 0.0095618 | 0.0 | 3.85 Comm | 0.010422 | 0.010422 | 0.010422 | 0.0 | 4.20 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.03 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.18 Other | | 0.03059 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1311455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311455 -407.61358 -407.61358 441.71203 788.49061 364.75829 171.88717 -407.61358 0 1311500 -407.61381 -407.61381 10.618606 22.624774 7.5097895 1.7212546 -407.61381 0 1311600 -407.61381 -407.61381 0.83504314 0.6937192 0.16286121 1.648549 -407.61381 0 1311700 -407.61381 -407.61381 -0.24950658 -0.24695923 -0.10248566 -0.39907484 -407.61381 0 1311800 -407.61381 -407.61381 0.014982362 0.017516109 0.013160872 0.014270105 -407.61381 0 1311872 -407.61381 -407.61381 -5.3395226e-05 -6.1173937e-05 -5.332959e-05 -4.5682151e-05 -407.61381 0 Loop time of 0.169784 on 1 procs for 417 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.613577073 -407.61381224 -407.61381224 Force two-norm initial, final = 0.761178 8.01071e-08 Force max component initial, final = 0.676856 5.251e-08 Final line search alpha, max atom move = 1 5.251e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13463 | 0.13463 | 0.13463 | 0.0 | 79.29 Neigh | 0.0063989 | 0.0063989 | 0.0063989 | 0.0 | 3.77 Comm | 0.0072417 | 0.0072417 | 0.0072417 | 0.0 | 4.27 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.03 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.17 Other | | 0.02117 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311872 -407.67552 -407.67552 159.94962 574.39218 14.943261 -109.48656 -407.67552 0 1311900 -407.67592 -407.67592 -19.569404 -5.1124484 -26.297337 -27.298426 -407.67592 0 1312000 -407.67593 -407.67593 -1.9375688 -3.5255367 -0.58311834 -1.7040513 -407.67593 0 1312100 -407.67594 -407.67594 -1.117366 -0.85403601 -1.0248505 -1.4732116 -407.67594 0 1312200 -407.67594 -407.67594 -0.67526693 -0.48677015 -0.89273159 -0.64629903 -407.67594 0 1312300 -407.67594 -407.67594 1.8372449 1.414157 1.6568683 2.4407095 -407.67594 0 1312400 -407.67594 -407.67594 -0.1657942 -0.2173186 -0.24975567 -0.03030834 -407.67594 0 1312500 -407.67594 -407.67594 -0.35869744 -0.12017345 -0.43537322 -0.52054564 -407.67594 0 1312600 -407.67594 -407.67594 0.21627507 -0.035662077 0.40341542 0.28107187 -407.67594 0 1312700 -407.67594 -407.67594 0.015081593 0.074123467 -0.04485829 0.015979601 -407.67594 0 1312800 -407.67594 -407.67594 0.0043386454 0.0038934683 0.0038465766 0.0052758913 -407.67594 0 1312874 -407.67594 -407.67594 0.0053512014 0.00029226258 0.010544598 0.0052167441 -407.67594 0 Loop time of 0.396306 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.675518776 -407.675940727 -407.675940727 Force two-norm initial, final = 0.507762 1.01562e-05 Force max component initial, final = 0.49322 9.05647e-06 Final line search alpha, max atom move = 1 9.05647e-06 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32172 | 0.32172 | 0.32172 | 0.0 | 81.18 Neigh | 0.0074589 | 0.0074589 | 0.0074589 | 0.0 | 1.88 Comm | 0.016246 | 0.016246 | 0.016246 | 0.0 | 4.10 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.19 Other | | 0.05001 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1312874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312874 -407.73514 -407.73514 -276.85391 141.85471 -467.71724 -504.69922 -407.73514 0 1312900 -407.73663 -407.73663 -41.803184 -135.65533 48.747047 -38.501266 -407.73663 0 1313000 -407.73674 -407.73674 -9.2154813 0.3710996 -24.779681 -3.2378627 -407.73674 0 1313100 -407.73674 -407.73674 -3.9344155 -4.7396872 -4.1279351 -2.9356243 -407.73674 0 1313200 -407.73674 -407.73674 -0.3180936 -0.01325409 -0.42826563 -0.51276108 -407.73674 0 1313300 -407.73674 -407.73674 0.78229145 1.0455988 0.71146759 0.58980794 -407.73674 0 1313400 -407.73674 -407.73674 8.6089198e-05 0.00055603541 0.00052711136 -0.00082487918 -407.73674 0 1313402 -407.73674 -407.73674 0.0014186654 -3.939383e-05 -0.0052908662 0.0095862563 -407.73674 0 Loop time of 0.225253 on 1 procs for 528 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.735142423 -407.736743468 -407.736743468 Force two-norm initial, final = 0.623832 9.67678e-06 Force max component initial, final = 0.433421 8.23181e-06 Final line search alpha, max atom move = 1 8.23181e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1713 | 0.1713 | 0.1713 | 0.0 | 76.05 Neigh | 0.01702 | 0.01702 | 0.01702 | 0.0 | 7.56 Comm | 0.0097709 | 0.0097709 | 0.0097709 | 0.0 | 4.34 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.18 Other | | 0.02668 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313402 -407.78555 -407.78555 -513.89994 -88.538051 -754.75309 -698.4087 -407.78555 0 1313500 -407.78804 -407.78804 6.8064585 -2.0959028 10.351147 12.164131 -407.78804 0 1313600 -407.78804 -407.78804 0.43101359 0.26059193 0.88447669 0.14797215 -407.78804 0 1313700 -407.78804 -407.78804 0.11008606 0.22683135 0.13718555 -0.033758709 -407.78804 0 1313778 -407.78804 -407.78804 -0.0066468764 -0.01098095 -0.037141753 0.028182074 -407.78804 0 Loop time of 0.160335 on 1 procs for 376 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.785549459 -407.788044779 -407.788044779 Force two-norm initial, final = 0.907915 8.24834e-05 Force max component initial, final = 0.648027 3.18916e-05 Final line search alpha, max atom move = 1 3.18916e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12135 | 0.12135 | 0.12135 | 0.0 | 75.68 Neigh | 0.012814 | 0.012814 | 0.012814 | 0.0 | 7.99 Comm | 0.0070388 | 0.0070388 | 0.0070388 | 0.0 | 4.39 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.15 Other | | 0.01885 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313778 -407.82139 -407.82139 -421.41747 103.7143 -776.05737 -591.90933 -407.82139 0 1313800 -407.82315 -407.82315 -13.764647 -17.481047 -21.124632 -2.6882606 -407.82315 0 1313900 -407.82329 -407.82329 -1.4707784 -2.7032337 -0.99583734 -0.71326427 -407.82329 0 1314000 -407.82329 -407.82329 0.40876476 0.52567484 0.50291945 0.19769999 -407.82329 0 1314100 -407.82329 -407.82329 0.50335388 0.38105921 0.46337876 0.66562365 -407.82329 0 1314200 -407.82329 -407.82329 1.1935365 1.0108479 0.883633 1.6861286 -407.82329 0 1314300 -407.82329 -407.82329 0.14668291 0.15587609 0.00078804147 0.28338461 -407.82329 0 1314400 -407.82329 -407.82329 0.81080259 0.52255572 0.9348656 0.97498644 -407.82329 0 1314500 -407.82329 -407.82329 0.021456695 -0.36813757 0.55484913 -0.12234148 -407.82329 0 1314600 -407.82329 -407.82329 0.0015253817 0.040101339 0.045230195 -0.080755389 -407.82329 0 1314700 -407.82329 -407.82329 -4.1604932e-06 -1.0548477e-05 -5.5739773e-06 3.6409751e-06 -407.82329 0 1314800 -407.82329 -407.82329 -4.8183894e-08 -3.6424464e-08 -8.2294841e-08 -2.5832378e-08 -407.82329 0 1314900 -407.82329 -407.82329 -1.8326654e-08 -4.0246215e-08 6.6153143e-09 -2.1349062e-08 -407.82329 0 1315000 -407.82329 -407.82329 -1.9060238e-09 -4.2998824e-09 -3.6909173e-10 -1.0490972e-09 -407.82329 0 1315018 -407.82329 -407.82329 -1.7137664e-09 -2.7492548e-09 4.6060449e-09 -6.9980893e-09 -407.82329 0 Loop time of 0.490912 on 1 procs for 1240 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.821385752 -407.823288145 -407.823288145 Force two-norm initial, final = 0.859119 8.1713e-12 Force max component initial, final = 0.666077 6.00525e-12 Final line search alpha, max atom move = 1 6.00525e-12 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39359 | 0.39359 | 0.39359 | 0.0 | 80.18 Neigh | 0.010896 | 0.010896 | 0.010896 | 0.0 | 2.22 Comm | 0.020901 | 0.020901 | 0.020901 | 0.0 | 4.26 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.04 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.19 Other | | 0.0644 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1315018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315018 -407.83581 -407.83581 -157.6201 546.95164 -694.55647 -325.25547 -407.83581 0 1315100 -407.83667 -407.83667 0.31950767 5.141621 -5.1621441 0.97904614 -407.83667 0 1315200 -407.83667 -407.83667 -0.31091437 -0.097323416 -1.4531954 0.61777573 -407.83667 0 1315300 -407.83668 -407.83668 0.32592761 1.0073884 0.24158536 -0.2711909 -407.83668 0 1315400 -407.83668 -407.83668 0.14442376 -0.33103926 -0.64072831 1.4050389 -407.83668 0 1315500 -407.83668 -407.83668 0.0014914218 -0.0038907404 0.0080630469 0.00030195898 -407.83668 0 1315600 -407.83668 -407.83668 1.1434424e-05 -0.00014594346 -1.0886835e-05 0.00019113357 -407.83668 0 1315700 -407.83668 -407.83668 1.3040572e-06 2.0234858e-06 1.5849658e-06 3.0371986e-07 -407.83668 0 1315800 -407.83668 -407.83668 1.3195596e-09 5.4170262e-09 -6.0506007e-09 4.5922534e-09 -407.83668 0 1315814 -407.83668 -407.83668 9.1843803e-09 7.3344017e-09 5.9842144e-09 1.4234525e-08 -407.83668 0 Loop time of 0.31522 on 1 procs for 796 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.835813857 -407.836675171 -407.836675171 Force two-norm initial, final = 0.814021 1.53416e-11 Force max component initial, final = 0.595949 1.22133e-11 Final line search alpha, max atom move = 1 1.22133e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25059 | 0.25059 | 0.25059 | 0.0 | 79.50 Neigh | 0.010672 | 0.010672 | 0.010672 | 0.0 | 3.39 Comm | 0.013356 | 0.013356 | 0.013356 | 0.0 | 4.24 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.19 Other | | 0.0399 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315814 -407.82363 -407.82363 129.59728 1011.4769 -618.9266 -3.7584687 -407.82363 0 1315900 -407.8243 -407.8243 2.5169484 0.62553227 -0.77040316 7.6957161 -407.8243 0 1316000 -407.8243 -407.8243 2.1725001 2.380748 1.2879766 2.8487759 -407.8243 0 1316100 -407.8243 -407.8243 -0.20593851 -0.022243845 -0.32725644 -0.26831524 -407.8243 0 1316200 -407.8243 -407.8243 0.33178127 0.36569889 0.25352997 0.37611497 -407.8243 0 1316300 -407.8243 -407.8243 -0.0018409507 -0.0016977372 -0.0013920895 -0.0024330255 -407.8243 0 1316343 -407.8243 -407.8243 -0.00030684608 -0.0038490709 0.00098895856 0.0019395741 -407.8243 0 Loop time of 0.220916 on 1 procs for 529 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.823631149 -407.82430393 -407.82430393 Force two-norm initial, final = 1.01901 3.80502e-06 Force max component initial, final = 0.867771 3.30005e-06 Final line search alpha, max atom move = 1 3.30005e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17976 | 0.17976 | 0.17976 | 0.0 | 81.37 Neigh | 0.0054996 | 0.0054996 | 0.0054996 | 0.0 | 2.49 Comm | 0.0087972 | 0.0087972 | 0.0087972 | 0.0 | 3.98 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.17 Other | | 0.02643 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 1316343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316343 -407.78759 -407.78759 276.26085 1133.0246 -562.38731 258.14523 -407.78759 0 1316400 -407.78868 -407.78868 -4.1549138 -6.851084 -5.8278745 0.21421698 -407.78868 0 1316500 -407.78869 -407.78869 -4.4611609 -6.556534 -4.1104553 -2.7164934 -407.78869 0 1316600 -407.78869 -407.78869 -0.24973993 -0.070871309 -0.30162734 -0.37672115 -407.78869 0 1316700 -407.78869 -407.78869 0.020149122 -0.003456001 0.0010665612 0.062836806 -407.78869 0 1316800 -407.78869 -407.78869 0.00048470632 0.0014760805 0.00055007673 -0.00057203824 -407.78869 0 1316860 -407.78869 -407.78869 0.0010509427 0.0021605894 0.0010440864 -5.1847621e-05 -407.78869 0 Loop time of 0.223309 on 1 procs for 517 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.787594241 -407.788690919 -407.788690919 Force two-norm initial, final = 1.11191 2.1129e-06 Force max component initial, final = 0.972119 1.85267e-06 Final line search alpha, max atom move = 1 1.85267e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18009 | 0.18009 | 0.18009 | 0.0 | 80.65 Neigh | 0.0074623 | 0.0074623 | 0.0074623 | 0.0 | 3.34 Comm | 0.0089378 | 0.0089378 | 0.0089378 | 0.0 | 4.00 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.17 Other | | 0.02637 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316860 -407.74017 -407.74017 222.02023 824.58068 -511.21827 352.69829 -407.74017 0 1316900 -407.7414 -407.7414 -31.255081 -17.01166 -85.523983 8.7703992 -407.7414 0 1317000 -407.74143 -407.74143 0.75687889 1.5895778 1.2792899 -0.59823111 -407.74143 0 1317100 -407.74143 -407.74143 0.44169291 0.23299841 0.31643325 0.77564707 -407.74143 0 1317200 -407.74143 -407.74143 -0.0049057514 -0.013273155 0.0013545719 -0.0027986711 -407.74143 0 1317300 -407.74143 -407.74143 -0.020141896 -0.036903052 0.0205289 -0.044051537 -407.74143 0 1317331 -407.74143 -407.74143 0.00066710911 -0.005457643 0.0051280135 0.0023309568 -407.74143 0 Loop time of 0.209154 on 1 procs for 471 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.740171976 -407.741431845 -407.741431845 Force two-norm initial, final = 0.894234 8.50642e-06 Force max component initial, final = 0.707612 4.68148e-06 Final line search alpha, max atom move = 1 4.68148e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15918 | 0.15918 | 0.15918 | 0.0 | 76.10 Neigh | 0.017083 | 0.017083 | 0.017083 | 0.0 | 8.17 Comm | 0.0088589 | 0.0088589 | 0.0088589 | 0.0 | 4.24 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.16 Other | | 0.02364 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 69 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317331 -407.69131 -407.69131 -12.843646 143.43845 -430.89888 248.92949 -407.69131 0 1317400 -407.69194 -407.69194 3.2265667 -4.9594246 5.4495415 9.1895833 -407.69194 0 1317500 -407.69195 -407.69195 0.29639356 -0.69201429 0.49871063 1.0824843 -407.69195 0 1317600 -407.69195 -407.69195 1.4589328 1.1131294 1.5610847 1.7025844 -407.69195 0 1317700 -407.69195 -407.69195 0.073615516 0.21843382 -0.11310022 0.11551295 -407.69195 0 1317800 -407.69195 -407.69195 0.051305658 0.12830385 0.047802877 -0.02218975 -407.69195 0 1317900 -407.69195 -407.69195 0.03652848 0.10659026 0.0039781035 -0.00098292468 -407.69195 0 1318000 -407.69195 -407.69195 0.025915007 0.019373658 0.065607202 -0.0072358384 -407.69195 0 1318009 -407.69195 -407.69195 -0.02436174 -0.052968895 0.0078931002 -0.028009426 -407.69195 0 Loop time of 0.286576 on 1 procs for 678 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.691305905 -407.691948836 -407.691948836 Force two-norm initial, final = 0.45503 5.27709e-05 Force max component initial, final = 0.369841 4.54556e-05 Final line search alpha, max atom move = 1 4.54556e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23009 | 0.23009 | 0.23009 | 0.0 | 80.29 Neigh | 0.010471 | 0.010471 | 0.010471 | 0.0 | 3.65 Comm | 0.011564 | 0.011564 | 0.011564 | 0.0 | 4.04 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.17 Other | | 0.03389 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318009 -407.629 -407.629 -276.7566 -635.62418 -325.35766 130.71204 -407.629 0 1318100 -407.62929 -407.62929 -0.76689302 -1.0447014 -0.082119433 -1.1738582 -407.62929 0 1318200 -407.62929 -407.62929 0.11875269 0.21309731 0.034132857 0.10902792 -407.62929 0 1318300 -407.62929 -407.62929 0.121555 0.27012132 0.086655241 0.0078884495 -407.62929 0 1318400 -407.62929 -407.62929 0.098782457 0.15072262 0.087627998 0.05799675 -407.62929 0 1318500 -407.62929 -407.62929 -0.0032347329 -0.0046231907 -0.0012879274 -0.0037930806 -407.62929 0 1318600 -407.62929 -407.62929 -3.8982275e-07 -4.114277e-08 -1.9225506e-06 7.9422514e-07 -407.62929 0 1318700 -407.62929 -407.62929 -1.0527284e-06 -4.5789224e-07 -1.3278433e-06 -1.3724496e-06 -407.62929 0 1318758 -407.62929 -407.62929 6.8584404e-09 5.6244018e-09 6.7984189e-09 8.1525003e-09 -407.62929 0 Loop time of 0.322609 on 1 procs for 749 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.628998859 -407.62929052 -407.62929052 Force two-norm initial, final = 0.626125 1.23387e-11 Force max component initial, final = 0.54556 6.99486e-12 Final line search alpha, max atom move = 1 6.99486e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25888 | 0.25888 | 0.25888 | 0.0 | 80.25 Neigh | 0.0049758 | 0.0049758 | 0.0049758 | 0.0 | 1.54 Comm | 0.012748 | 0.012748 | 0.012748 | 0.0 | 3.95 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.18 Other | | 0.04535 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1318758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318758 -407.53816 -407.53816 -438.88596 -1152.1474 -286.24606 121.73557 -407.53816 0 1318800 -407.53863 -407.53863 0.72492059 0.50449693 -1.0865188 2.7567837 -407.53863 0 1318900 -407.53863 -407.53863 0.68399929 1.302517 0.32829733 0.42118358 -407.53863 0 1319000 -407.53863 -407.53863 -0.10110931 0.13301167 -0.29562075 -0.14071885 -407.53863 0 1319100 -407.53863 -407.53863 0.030136981 -0.035756014 0.15012282 -0.023955861 -407.53863 0 1319200 -407.53863 -407.53863 -0.050788788 -0.03388244 -0.070014953 -0.048468972 -407.53863 0 1319300 -407.53863 -407.53863 -0.00090356899 0.00032105034 -0.00040162653 -0.0026301308 -407.53863 0 1319400 -407.53863 -407.53863 -1.2306468e-05 2.2718272e-05 -1.95594e-05 -4.0078276e-05 -407.53863 0 1319500 -407.53863 -407.53863 -1.0620602e-06 2.4423122e-05 -5.1926704e-05 2.4317401e-05 -407.53863 0 1319600 -407.53863 -407.53863 5.0525206e-08 6.2506936e-08 5.9323905e-08 2.9744777e-08 -407.53863 0 1319700 -407.53863 -407.53863 2.3555989e-09 2.8196373e-09 1.5798846e-09 2.6672747e-09 -407.53863 0 1319753 -407.53863 -407.53863 3.8897734e-09 5.6854753e-09 2.0246802e-09 3.9591649e-09 -407.53863 0 Loop time of 0.429401 on 1 procs for 995 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.5381617 -407.538629603 -407.538629603 Force two-norm initial, final = 1.02571 6.34417e-12 Force max component initial, final = 0.988705 4.88051e-12 Final line search alpha, max atom move = 1 4.88051e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35061 | 0.35061 | 0.35061 | 0.0 | 81.65 Neigh | 0.0075336 | 0.0075336 | 0.0075336 | 0.0 | 1.75 Comm | 0.017053 | 0.017053 | 0.017053 | 0.0 | 3.97 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.04 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.18 Other | | 0.05327 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 25 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 : 1319753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319753 -407.42625 -407.42625 -531.05952 -1385.6742 -348.28721 140.78281 -407.42625 0 1319800 -407.42685 -407.42685 -8.0463345 -3.7191983 -22.075754 1.6559489 -407.42685 0 1319900 -407.42685 -407.42685 -0.16199977 -0.10595448 0.16187707 -0.54192192 -407.42685 0 1320000 -407.42685 -407.42685 0.044337714 0.024955254 0.059860427 0.048197462 -407.42685 0 1320100 -407.42685 -407.42685 -0.0016330671 -0.0016352987 -0.0011099058 -0.0021539968 -407.42685 0 1320199 -407.42685 -407.42685 4.8380664e-08 5.7554673e-08 7.1726464e-08 1.5860854e-08 -407.42685 0 Loop time of 0.184322 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.426252555 -407.426853989 -407.426853989 Force two-norm initial, final = 1.23302 2.34884e-10 Force max component initial, final = 1.18875 6.15041e-11 Final line search alpha, max atom move = 1 6.15041e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14874 | 0.14874 | 0.14874 | 0.0 | 80.70 Neigh | 0.0054717 | 0.0054717 | 0.0054717 | 0.0 | 2.97 Comm | 0.0074852 | 0.0074852 | 0.0074852 | 0.0 | 4.06 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.19 Other | | 0.02224 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1320199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320199 -407.31192 -407.31192 -485.28515 -1309.0319 -372.87156 226.04806 -407.31192 0 1320200 -407.31224 -407.31224 233.64574 -193.88703 349.2773 545.54697 -407.31224 0 1320300 -407.31266 -407.31266 2.6262043 1.2812457 4.7166118 1.8807554 -407.31266 0 1320400 -407.31266 -407.31266 0.66795046 -1.3932011 1.9983898 1.3986627 -407.31266 0 1320500 -407.31266 -407.31266 -0.28326351 -0.31428627 -1.5523642 1.01686 -407.31266 0 1320600 -407.31266 -407.31266 0.0045086622 0.0024572988 0.0060400949 0.0050285929 -407.31266 0 1320700 -407.31266 -407.31266 -1.1047951e-06 -1.4031155e-05 1.5972639e-06 9.1195057e-06 -407.31266 0 1320800 -407.31266 -407.31266 -1.0308431e-08 -1.7189057e-07 4.4548228e-08 9.6417046e-08 -407.31266 0 1320894 -407.31266 -407.31266 -6.0359105e-10 8.1717324e-10 -1.6100977e-09 -1.0178487e-09 -407.31266 0 Loop time of 0.28916 on 1 procs for 695 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.311921947 -407.312663914 -407.312663914 Force two-norm initial, final = 1.18585 3.95889e-12 Force max component initial, final = 1.1226 1.38025e-12 Final line search alpha, max atom move = 1 1.38025e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23268 | 0.23268 | 0.23268 | 0.0 | 80.47 Neigh | 0.0093446 | 0.0093446 | 0.0093446 | 0.0 | 3.23 Comm | 0.011749 | 0.011749 | 0.011749 | 0.0 | 4.06 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.17 Other | | 0.03482 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320894 -407.20626 -407.20626 -296.13259 -985.94342 -299.75514 397.30079 -407.20626 0 1320900 -407.20678 -407.20678 -175.9418 -643.64604 -316.13544 431.95608 -407.20678 0 1321000 -407.2073 -407.2073 0.54673052 1.3066182 1.9843326 -1.6507592 -407.2073 0 1321100 -407.2073 -407.2073 -0.19526395 -0.24930388 0.4143767 -0.75086466 -407.2073 0 1321200 -407.2073 -407.2073 0.23198712 0.16053719 0.36477217 0.17065201 -407.2073 0 1321300 -407.2073 -407.2073 -0.031944904 -0.09512744 0.067284746 -0.067992017 -407.2073 0 1321348 -407.2073 -407.2073 -0.012120098 -0.015637158 -0.012704986 -0.0080181499 -407.2073 0 Loop time of 0.208372 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.206256295 -407.207303066 -407.207303066 Force two-norm initial, final = 0.954048 2.21503e-05 Force max component initial, final = 0.845268 1.34108e-05 Final line search alpha, max atom move = 1 1.34108e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16027 | 0.16027 | 0.16027 | 0.0 | 76.92 Neigh | 0.015888 | 0.015888 | 0.015888 | 0.0 | 7.62 Comm | 0.008625 | 0.008625 | 0.008625 | 0.0 | 4.14 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.17 Other | | 0.02317 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321348 -407.1129 -407.1129 -129.40854 -706.10045 -202.47291 520.34774 -407.1129 0 1321400 -407.11421 -407.11421 52.201485 47.655379 65.806975 43.142101 -407.11421 0 1321500 -407.11426 -407.11426 3.3809227 4.0159727 3.7438894 2.3829059 -407.11426 0 1321600 -407.11426 -407.11426 -0.28172224 0.766662 0.58437004 -2.1961987 -407.11426 0 1321700 -407.11426 -407.11426 -0.76267905 -0.5524029 -1.0573553 -0.67827892 -407.11426 0 1321800 -407.11426 -407.11426 -0.070965497 -0.046011227 -0.10089734 -0.065987924 -407.11426 0 1321900 -407.11426 -407.11426 -0.00014995561 0.00012311548 -0.00080708111 0.0002340988 -407.11426 0 1322000 -407.11426 -407.11426 -2.2904892e-05 -6.4266992e-05 1.3190555e-07 -4.5795888e-06 -407.11426 0 1322100 -407.11426 -407.11426 1.8535585e-08 -2.2935023e-08 -5.4072022e-08 1.326138e-07 -407.11426 0 1322141 -407.11426 -407.11426 1.2278282e-08 -1.9597262e-08 5.4038703e-08 2.3934066e-09 -407.11426 0 Loop time of 0.342303 on 1 procs for 793 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.112900606 -407.114258873 -407.114258873 Force two-norm initial, final = 0.784659 5.58881e-11 Force max component initial, final = 0.60526 4.63179e-11 Final line search alpha, max atom move = 1 4.63179e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27414 | 0.27414 | 0.27414 | 0.0 | 80.09 Neigh | 0.013914 | 0.013914 | 0.013914 | 0.0 | 4.06 Comm | 0.013738 | 0.013738 | 0.013738 | 0.0 | 4.01 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.17 Other | | 0.03984 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322141 -407.03398 -407.03398 -38.768087 -522.92296 -135.68193 542.30062 -407.03398 0 1322200 -407.0353 -407.0353 14.01124 11.416857 14.598716 16.018149 -407.0353 0 1322300 -407.03534 -407.03534 2.7372643 3.3144832 5.5729969 -0.67568738 -407.03534 0 1322400 -407.03534 -407.03534 0.13031153 0.12704337 0.14805324 0.11583797 -407.03534 0 1322500 -407.03534 -407.03534 0.0063796824 0.067433566 0.049264245 -0.097558764 -407.03534 0 1322578 -407.03534 -407.03534 -1.5214029e-06 9.5653532e-06 -9.1064932e-06 -5.0230687e-06 -407.03534 0 Loop time of 0.196304 on 1 procs for 437 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.033980386 -407.035343302 -407.035343302 Force two-norm initial, final = 0.672026 1.33032e-07 Force max component initial, final = 0.464842 3.3582e-08 Final line search alpha, max atom move = 1 3.3582e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15182 | 0.15182 | 0.15182 | 0.0 | 77.34 Neigh | 0.013765 | 0.013765 | 0.013765 | 0.0 | 7.01 Comm | 0.0081074 | 0.0081074 | 0.0081074 | 0.0 | 4.13 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.16 Other | | 0.02225 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322578 -406.97163 -406.97163 15.059179 -364.30678 -93.938878 503.4232 -406.97163 0 1322600 -406.97267 -406.97267 17.428107 16.883217 31.730302 3.6708021 -406.97267 0 1322700 -406.97278 -406.97278 -0.12640346 0.35324523 0.019681266 -0.75213687 -406.97278 0 1322800 -406.97278 -406.97278 0.17160436 0.16703645 0.16309275 0.18468386 -406.97278 0 1322900 -406.97278 -406.97278 0.11316748 0.41709011 -0.19812066 0.12053299 -406.97278 0 1323000 -406.97278 -406.97278 0.0034288189 0.022144715 -0.0096669107 -0.0021913481 -406.97278 0 1323100 -406.97278 -406.97278 0.0027326944 0.0028985501 0.0049197008 0.00037983238 -406.97278 0 1323200 -406.97278 -406.97278 0.00059399787 0.0013990281 -0.0020543703 0.0024373358 -406.97278 0 1323290 -406.97278 -406.97278 6.3198724e-08 -5.1524549e-07 -4.3862725e-07 1.1434689e-06 -406.97278 0 Loop time of 0.303646 on 1 procs for 712 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.971631748 -406.97278102 -406.97278102 Force two-norm initial, final = 0.555227 2.53673e-08 Force max component initial, final = 0.431536 7.44865e-09 Final line search alpha, max atom move = 1 7.44865e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24509 | 0.24509 | 0.24509 | 0.0 | 80.72 Neigh | 0.0098665 | 0.0098665 | 0.0098665 | 0.0 | 3.25 Comm | 0.012002 | 0.012002 | 0.012002 | 0.0 | 3.95 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.04 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.18 Other | | 0.03602 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323290 -406.92764 -406.92764 47.328633 -218.97608 -58.767909 419.72989 -406.92764 0 1323300 -406.92825 -406.92825 -47.519969 -45.75842 48.100078 -144.90157 -406.92825 0 1323400 -406.92844 -406.92844 0.88666329 1.1279599 1.8679982 -0.33596828 -406.92844 0 1323500 -406.92845 -406.92845 0.34556661 0.076250571 0.6151373 0.34531197 -406.92845 0 1323600 -406.92845 -406.92845 0.12181088 0.4561668 -0.097539201 0.0068050478 -406.92845 0 1323700 -406.92845 -406.92845 0.025306798 0.019555122 0.022982124 0.033383147 -406.92845 0 1323800 -406.92845 -406.92845 -6.3092462e-05 -1.8734754e-05 -0.00013952313 -3.1019504e-05 -406.92845 0 1323900 -406.92845 -406.92845 -2.0424033e-07 -2.2955401e-06 4.6809412e-06 -2.9981222e-06 -406.92845 0 1323962 -406.92845 -406.92845 -8.4025009e-08 -2.8245947e-07 -9.2722559e-08 1.2310701e-07 -406.92845 0 Loop time of 0.296466 on 1 procs for 672 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.92764393 -406.928445748 -406.928445748 Force two-norm initial, final = 0.4242 2.99662e-10 Force max component initial, final = 0.359822 2.42192e-10 Final line search alpha, max atom move = 1 2.42192e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23457 | 0.23457 | 0.23457 | 0.0 | 79.12 Neigh | 0.01475 | 0.01475 | 0.01475 | 0.0 | 4.98 Comm | 0.01224 | 0.01224 | 0.01224 | 0.0 | 4.13 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.17 Other | | 0.03431 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323962 -406.90199 -406.90199 46.512205 -109.79765 -31.418891 280.75315 -406.90199 0 1324000 -406.90235 -406.90235 23.632244 28.203926 31.32935 11.363457 -406.90235 0 1324100 -406.90237 -406.90237 0.094376743 0.15198648 -0.51969239 0.65083614 -406.90237 0 1324200 -406.90237 -406.90237 0.13292185 0.68335099 -0.44852635 0.16394091 -406.90237 0 1324300 -406.90237 -406.90237 0.69459289 0.82127422 0.38295875 0.87954569 -406.90237 0 1324400 -406.90237 -406.90237 -0.061894131 -0.28427756 0.13207573 -0.033480563 -406.90237 0 1324500 -406.90237 -406.90237 -0.038811044 -0.026481097 -0.034951176 -0.05500086 -406.90237 0 1324600 -406.90237 -406.90237 -0.00012500418 -0.00032759327 1.9728762e-05 -6.7148028e-05 -406.90237 0 1324700 -406.90237 -406.90237 1.5026782e-06 1.9768793e-05 1.1280137e-05 -2.6540896e-05 -406.90237 0 1324800 -406.90237 -406.90237 2.7591251e-09 -2.1340609e-08 3.7932138e-08 -8.3141536e-09 -406.90237 0 1324837 -406.90237 -406.90237 -2.8226774e-09 -8.7917788e-09 -2.1828514e-09 2.5065981e-09 -406.90237 0 Loop time of 0.388478 on 1 procs for 875 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.901988672 -406.902372141 -406.902372141 Force two-norm initial, final = 0.271423 8.2786e-12 Force max component initial, final = 0.240703 7.53851e-12 Final line search alpha, max atom move = 1 7.53851e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31164 | 0.31164 | 0.31164 | 0.0 | 80.22 Neigh | 0.013708 | 0.013708 | 0.013708 | 0.0 | 3.53 Comm | 0.015693 | 0.015693 | 0.015693 | 0.0 | 4.04 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.17 Other | | 0.04662 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324837 -406.8929 -406.8929 19.380812 -37.194942 -10.902847 106.24022 -406.8929 0 1324900 -406.89299 -406.89299 5.9756463 5.9655714 5.6382469 6.3231207 -406.89299 0 1325000 -406.89299 -406.89299 4.8849457 5.984319 4.1431379 4.5273801 -406.89299 0 1325100 -406.89299 -406.89299 -3.1269196 -3.7453997 -1.1887406 -4.4466184 -406.89299 0 1325200 -406.89299 -406.89299 0.082070585 0.1730451 0.059005362 0.014161293 -406.89299 0 1325300 -406.89299 -406.89299 -0.023867155 0.021243762 0.14580843 -0.23865365 -406.89299 0 1325400 -406.89299 -406.89299 -0.01137476 -0.0085034311 -0.011370115 -0.014250732 -406.89299 0 1325500 -406.89299 -406.89299 -0.0086794569 -0.011558248 -0.006049887 -0.0084302362 -406.89299 0 1325600 -406.89299 -406.89299 0.00066423454 0.00090766906 0.00073148563 0.00035354892 -406.89299 0 1325700 -406.89299 -406.89299 7.0228275e-10 4.293641e-08 -5.5252263e-08 1.4422701e-08 -406.89299 0 1325799 -406.89299 -406.89299 3.3348878e-09 4.6325825e-09 1.6786192e-09 3.6934617e-09 -406.89299 0 Loop time of 0.394543 on 1 procs for 962 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.892898148 -406.892988694 -406.892988694 Force two-norm initial, final = 0.10423 5.58455e-12 Force max component initial, final = 0.0910908 3.97217e-12 Final line search alpha, max atom move = 1 3.97217e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32533 | 0.32533 | 0.32533 | 0.0 | 82.46 Neigh | 0.0048933 | 0.0048933 | 0.0048933 | 0.0 | 1.24 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 3.92 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.17 Other | | 0.04804 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 1325799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325799 -406.89924 -406.89924 -11.73529 25.973956 8.17422 -69.354045 -406.89924 0 1325800 -406.89924 -406.89924 18.761217 21.033646 15.454522 19.795482 -406.89924 0 1325900 -406.8993 -406.8993 -0.60640073 -1.9041502 0.042042115 0.042905882 -406.8993 0 1326000 -406.89931 -406.89931 -0.38572989 0.026796015 -0.10792488 -1.0760608 -406.89931 0 1326100 -406.89931 -406.89931 0.90551423 0.042532156 0.40660732 2.2674032 -406.89931 0 1326200 -406.89931 -406.89931 -0.001102374 0.014056162 -0.059196503 0.041833219 -406.89931 0 1326300 -406.89931 -406.89931 0.0030019259 0.0042147086 0.00078463209 0.004006437 -406.89931 0 1326395 -406.89931 -406.89931 -4.7571136e-05 -6.7287513e-05 4.9797703e-05 -0.0001252236 -406.89931 0 Loop time of 0.255289 on 1 procs for 596 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.899241445 -406.899305249 -406.899305249 Force two-norm initial, final = 0.0712744 1.31304e-07 Force max component initial, final = 0.059466 1.07371e-07 Final line search alpha, max atom move = 1 1.07371e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20953 | 0.20953 | 0.20953 | 0.0 | 82.08 Neigh | 0.0044303 | 0.0044303 | 0.0044303 | 0.0 | 1.74 Comm | 0.010665 | 0.010665 | 0.010665 | 0.0 | 4.18 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.04 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.20 Other | | 0.03005 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1326395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326395 -406.92171 -406.92171 -37.820022 95.996586 29.37861 -238.83526 -406.92171 0 1326400 -406.92187 -406.92187 -104.15187 -23.933923 22.3864 -310.9081 -406.92187 0 1326500 -406.922 -406.922 4.3374826 8.9672277 0.055024544 3.9901955 -406.922 0 1326600 -406.922 -406.922 -1.5560859 -1.9394108 -1.5927823 -1.1360648 -406.922 0 1326700 -406.92201 -406.92201 0.18287475 0.23229696 0.11197159 0.20435571 -406.92201 0 1326800 -406.92201 -406.92201 -0.00015268337 -0.0030229662 0.00092001089 0.0016449052 -406.92201 0 1326900 -406.92201 -406.92201 -4.2136461e-05 -8.8892167e-05 -0.0007803806 0.00074286339 -406.92201 0 1327000 -406.92201 -406.92201 -9.2896903e-07 -7.3093673e-07 -8.2033152e-07 -1.2356388e-06 -406.92201 0 1327056 -406.92201 -406.92201 -5.3076124e-08 -5.935093e-08 -3.3118663e-08 -6.6758778e-08 -406.92201 0 Loop time of 0.290554 on 1 procs for 661 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.921709097 -406.922005308 -406.922005308 Force two-norm initial, final = 0.232079 1.19015e-10 Force max component initial, final = 0.20478 5.72421e-11 Final line search alpha, max atom move = 1 5.72421e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23203 | 0.23203 | 0.23203 | 0.0 | 79.86 Neigh | 0.012106 | 0.012106 | 0.012106 | 0.0 | 4.17 Comm | 0.011718 | 0.011718 | 0.011718 | 0.0 | 4.03 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.17 Other | | 0.0341 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327056 -406.96204 -406.96204 -45.423969 191.85842 56.330226 -384.46056 -406.96204 0 1327100 -406.96272 -406.96272 -9.3110644 -35.206275 12.586034 -5.3129522 -406.96272 0 1327200 -406.96275 -406.96275 2.0593028 4.0299984 0.4281317 1.7197783 -406.96275 0 1327300 -406.96275 -406.96275 0.32248422 -0.33108492 -2.282327 3.5808646 -406.96275 0 1327400 -406.96275 -406.96275 0.0061125956 -0.016138506 0.022668639 0.011807654 -406.96275 0 1327500 -406.96275 -406.96275 1.4208457e-05 2.8095383e-05 -1.9596673e-05 3.4126661e-05 -406.96275 0 1327514 -406.96275 -406.96275 4.7161627e-05 0.00016542319 3.6822869e-05 -6.0761179e-05 -406.96275 0 Loop time of 0.207389 on 1 procs for 458 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.962043376 -406.962752034 -406.962752034 Force two-norm initial, final = 0.385655 1.87659e-07 Force max component initial, final = 0.329621 1.41801e-07 Final line search alpha, max atom move = 1 1.41801e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16012 | 0.16012 | 0.16012 | 0.0 | 77.21 Neigh | 0.014935 | 0.014935 | 0.014935 | 0.0 | 7.20 Comm | 0.0085773 | 0.0085773 | 0.0085773 | 0.0 | 4.14 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.04 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.16 Other | | 0.02334 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327514 -407.02082 -407.02082 -19.695222 326.01475 90.476803 -475.57721 -407.02082 0 1327600 -407.02188 -407.02188 -7.3121612 -9.1872435 -3.9467326 -8.8025076 -407.02188 0 1327700 -407.02189 -407.02189 0.5417648 0.4993461 0.56785819 0.55809012 -407.02189 0 1327800 -407.02189 -407.02189 -0.85293198 -0.92365102 -0.85191043 -0.7832345 -407.02189 0 1327900 -407.02189 -407.02189 -0.1613556 -0.73994962 -0.18892997 0.44481278 -407.02189 0 1327977 -407.02189 -407.02189 -0.0040570924 -0.0052702388 -0.016309468 0.0094084294 -407.02189 0 Loop time of 0.207636 on 1 procs for 463 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.020824068 -407.021892671 -407.021892671 Force two-norm initial, final = 0.516014 4.53807e-05 Force max component initial, final = 0.407705 1.39811e-05 Final line search alpha, max atom move = 1 1.39811e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16163 | 0.16163 | 0.16163 | 0.0 | 77.85 Neigh | 0.01242 | 0.01242 | 0.01242 | 0.0 | 5.98 Comm | 0.0084212 | 0.0084212 | 0.0084212 | 0.0 | 4.06 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.15 Other | | 0.0248 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1327977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327977 -407.09657 -407.09657 34.011784 483.70784 131.61905 -513.29154 -407.09657 0 1328000 -407.09773 -407.09773 -15.141489 -7.2978112 -8.9610289 -29.165626 -407.09773 0 1328100 -407.09785 -407.09785 -2.5139064 -3.5038047 3.6642543 -7.7021689 -407.09785 0 1328200 -407.09785 -407.09785 -0.34895251 -0.13038422 -0.20676654 -0.70970676 -407.09785 0 1328300 -407.09785 -407.09785 0.0012992577 -0.12122735 0.0039108818 0.12121424 -407.09785 0 1328400 -407.09785 -407.09785 0.0073556587 -0.016280879 0.094642902 -0.056295047 -407.09785 0 1328500 -407.09785 -407.09785 0.00011607384 -0.002754069 0.0068567023 -0.0037544117 -407.09785 0 1328600 -407.09785 -407.09785 1.4435037e-05 -5.7243349e-06 6.6188519e-06 4.2410593e-05 -407.09785 0 1328700 -407.09785 -407.09785 -6.496267e-07 -7.4825142e-06 -2.6487191e-06 8.1823533e-06 -407.09785 0 1328800 -407.09785 -407.09785 3.8254807e-08 3.4380568e-08 3.2042476e-08 4.8341376e-08 -407.09785 0 1328900 -407.09785 -407.09785 1.3394489e-09 8.2792238e-10 -2.3260783e-09 5.5165027e-09 -407.09785 0 1328910 -407.09785 -407.09785 2.0887726e-09 1.4084487e-09 1.7855847e-09 3.0722845e-09 -407.09785 0 Loop time of 0.398699 on 1 procs for 933 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.096572294 -407.097851316 -407.097851316 Force two-norm initial, final = 0.630009 4.13637e-12 Force max component initial, final = 0.440001 2.63417e-12 Final line search alpha, max atom move = 1 2.63417e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32249 | 0.32249 | 0.32249 | 0.0 | 80.89 Neigh | 0.012207 | 0.012207 | 0.012207 | 0.0 | 3.06 Comm | 0.015854 | 0.015854 | 0.015854 | 0.0 | 3.98 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.17 Other | | 0.04735 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328910 -407.187 -407.187 115.16226 663.10507 187.80678 -505.42506 -407.187 0 1329000 -407.18829 -407.18829 17.54943 25.745425 -2.7161839 29.619048 -407.18829 0 1329100 -407.18831 -407.18831 2.6433552 -1.3583111 4.8287355 4.4596413 -407.18831 0 1329200 -407.18831 -407.18831 -0.08774304 0.14036844 -0.45370589 0.050108335 -407.18831 0 1329300 -407.18831 -407.18831 0.035356418 0.026124506 0.082107167 -0.0021624198 -407.18831 0 1329400 -407.18831 -407.18831 0.0017003756 0.0093608009 0.0027481582 -0.0070078324 -407.18831 0 1329500 -407.18831 -407.18831 2.4880976e-05 -1.5008976e-05 1.9623529e-05 7.0028374e-05 -407.18831 0 1329530 -407.18831 -407.18831 3.2084906e-05 -0.00015787676 6.2057379e-05 0.0001920741 -407.18831 0 Loop time of 0.279021 on 1 procs for 620 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.186997471 -407.18830918 -407.18830918 Force two-norm initial, final = 0.74503 2.2394e-07 Force max component initial, final = 0.568395 1.6469e-07 Final line search alpha, max atom move = 1 1.6469e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21784 | 0.21784 | 0.21784 | 0.0 | 78.07 Neigh | 0.01779 | 0.01779 | 0.01779 | 0.0 | 6.38 Comm | 0.011453 | 0.011453 | 0.011453 | 0.0 | 4.10 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.16 Other | | 0.03141 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 73 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329530 -407.29045 -407.29045 253.65597 912.81867 275.26473 -427.11548 -407.29045 0 1329600 -407.29151 -407.29151 8.4655808 2.3966784 15.869729 7.1303352 -407.29151 0 1329700 -407.29153 -407.29153 -1.3703932 -0.77949875 -0.89339942 -2.4382814 -407.29153 0 1329800 -407.29154 -407.29154 -0.88213634 -1.3618346 -0.29706638 -0.9875081 -407.29154 0 1329900 -407.29154 -407.29154 0.3110506 1.6519891 -0.36831714 -0.3505202 -407.29154 0 1330000 -407.29154 -407.29154 -0.19256581 -0.049717971 -0.31909427 -0.20888518 -407.29154 0 1330100 -407.29154 -407.29154 0.096318527 0.11371984 0.095754675 0.07948107 -407.29154 0 1330200 -407.29154 -407.29154 -0.022460727 -0.026976542 -0.022856417 -0.017549222 -407.29154 0 1330300 -407.29154 -407.29154 -0.00010725282 -0.0015455536 0.0012070391 1.6756069e-05 -407.29154 0 1330400 -407.29154 -407.29154 -4.9689513e-08 -1.1728871e-07 1.5943038e-08 -4.7722871e-08 -407.29154 0 1330500 -407.29154 -407.29154 -4.4547898e-10 4.9709494e-09 -2.2410103e-09 -4.066376e-09 -407.29154 0 1330538 -407.29154 -407.29154 1.2787292e-09 -6.4204491e-10 3.1119927e-10 4.1670334e-09 -407.29154 0 Loop time of 0.419386 on 1 procs for 1008 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.290446337 -407.29153532 -407.29153532 Force two-norm initial, final = 0.903081 7.06767e-12 Force max component initial, final = 0.782451 3.57342e-12 Final line search alpha, max atom move = 1 3.57342e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33811 | 0.33811 | 0.33811 | 0.0 | 80.62 Neigh | 0.012486 | 0.012486 | 0.012486 | 0.0 | 2.98 Comm | 0.017033 | 0.017033 | 0.017033 | 0.0 | 4.06 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.17 Other | | 0.05089 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330538 -407.40406 -407.40406 443.41039 1255.6802 363.39252 -288.84158 -407.40406 0 1330600 -407.40484 -407.40484 5.2846154 15.773753 -19.82666 19.906753 -407.40484 0 1330700 -407.40485 -407.40485 -0.30511172 0.024797587 -0.96436522 0.024232478 -407.40485 0 1330800 -407.40485 -407.40485 -0.042064985 -0.020088071 -0.090088739 -0.016018144 -407.40485 0 1330900 -407.40485 -407.40485 -0.0016341545 -0.0018408889 -0.0014148942 -0.0016466803 -407.40485 0 1331000 -407.40485 -407.40485 -2.3270917e-08 -2.0038859e-07 2.7416354e-08 1.0315948e-07 -407.40485 0 1331100 -407.40485 -407.40485 -3.6577462e-09 2.0989718e-09 -6.2898477e-09 -6.7823628e-09 -407.40485 0 1331117 -407.40485 -407.40485 3.5875537e-09 1.7322851e-09 7.0610927e-09 1.9692834e-09 -407.40485 0 Loop time of 0.253323 on 1 procs for 579 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.404055948 -407.404853532 -407.404853532 Force two-norm initial, final = 1.15059 8.09571e-12 Force max component initial, final = 1.07648 6.0555e-12 Final line search alpha, max atom move = 1 6.0555e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19936 | 0.19936 | 0.19936 | 0.0 | 78.70 Neigh | 0.012274 | 0.012274 | 0.012274 | 0.0 | 4.85 Comm | 0.01065 | 0.01065 | 0.01065 | 0.0 | 4.20 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.04 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.17 Other | | 0.0305 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331117 -407.51834 -407.51834 502.63611 1388.2881 354.06203 -234.44176 -407.51834 0 1331200 -407.51905 -407.51905 -1.0861338 1.5146329 -2.060356 -2.7126784 -407.51905 0 1331300 -407.51905 -407.51905 0.30039877 1.0438735 0.84884846 -0.99152564 -407.51905 0 1331400 -407.51905 -407.51905 -0.14992724 -0.37965424 0.062402985 -0.13253046 -407.51905 0 1331500 -407.51905 -407.51905 -0.0015423138 -0.0062805982 -0.0069199497 0.0085736064 -407.51905 0 1331600 -407.51905 -407.51905 -0.00034297541 -0.00019645998 -0.00047091579 -0.00036155046 -407.51905 0 1331642 -407.51905 -407.51905 -8.1618555e-07 -8.7538606e-07 -6.0787202e-07 -9.6529858e-07 -407.51905 0 Loop time of 0.234642 on 1 procs for 525 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.518343857 -407.519050966 -407.519050966 Force two-norm initial, final = 1.24649 1.45783e-09 Force max component initial, final = 1.19049 8.283e-10 Final line search alpha, max atom move = 1 8.283e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17987 | 0.17987 | 0.17987 | 0.0 | 76.66 Neigh | 0.017068 | 0.017068 | 0.017068 | 0.0 | 7.27 Comm | 0.010089 | 0.010089 | 0.010089 | 0.0 | 4.30 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.16 Other | | 0.02716 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 Neighbor list builds = 69 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331642 -407.61545 -407.61545 409.98821 1199.8357 282.66658 -252.53766 -407.61545 0 1331700 -407.61608 -407.61608 -15.913975 -17.232809 -33.852603 3.3434859 -407.61608 0 1331800 -407.6161 -407.6161 -0.18210396 -1.0676491 0.6255144 -0.1041772 -407.6161 0 1331900 -407.6161 -407.6161 0.02217153 0.17816354 -0.040466151 -0.071182798 -407.6161 0 1332000 -407.6161 -407.6161 0.00024045165 0.00070945957 -0.00024424158 0.00025613697 -407.6161 0 1332100 -407.6161 -407.6161 8.5811476e-05 -5.2440275e-05 0.00021650195 9.3372755e-05 -407.6161 0 1332199 -407.6161 -407.6161 -2.4280691e-07 -2.2575232e-07 -2.7028134e-07 -2.3238706e-07 -407.6161 0 Loop time of 0.252919 on 1 procs for 557 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.61545362 -407.616096139 -407.616096139 Force two-norm initial, final = 1.08135 3.84899e-10 Force max component initial, final = 1.02923 2.31939e-10 Final line search alpha, max atom move = 1 2.31939e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20126 | 0.20126 | 0.20126 | 0.0 | 79.58 Neigh | 0.010252 | 0.010252 | 0.010252 | 0.0 | 4.05 Comm | 0.01037 | 0.01037 | 0.01037 | 0.0 | 4.10 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.17 Other | | 0.03053 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332199 -407.68459 -407.68459 256.76216 738.96211 305.58568 -274.26131 -407.68459 0 1332200 -407.68473 -407.68473 -248.20279 -85.059054 -282.41844 -377.13087 -407.68473 0 1332300 -407.6851 -407.6851 2.559796 5.0221777 23.432467 -20.775256 -407.6851 0 1332400 -407.6851 -407.6851 -0.038644 -0.29745343 0.098432032 0.083089393 -407.6851 0 1332500 -407.6851 -407.6851 -0.13968178 -0.23571344 -0.080903589 -0.10242831 -407.6851 0 1332600 -407.6851 -407.6851 -0.00044391965 0.0034141751 0.0011326259 -0.0058785599 -407.6851 0 1332700 -407.6851 -407.6851 -5.5842802e-06 -6.3577599e-06 -6.1148481e-06 -4.2802324e-06 -407.6851 0 1332773 -407.6851 -407.6851 7.8899719e-09 -9.1848318e-07 -8.7958179e-07 1.8217349e-06 -407.6851 0 Loop time of 0.244602 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.68459342 -407.685101379 -407.685101379 Force two-norm initial, final = 0.728706 2.32175e-09 Force max component initial, final = 0.634067 1.56379e-09 Final line search alpha, max atom move = 1 1.56379e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19544 | 0.19544 | 0.19544 | 0.0 | 79.90 Neigh | 0.0098631 | 0.0098631 | 0.0098631 | 0.0 | 4.03 Comm | 0.0098836 | 0.0098836 | 0.0098836 | 0.0 | 4.04 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.17 Other | | 0.02893 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 39 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 : 1332773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332773 -407.73722 -407.73722 15.172996 13.821028 408.47917 -376.78121 -407.73722 0 1332800 -407.73801 -407.73801 -8.5700883 -28.673805 -6.5064953 9.4700354 -407.73801 0 1332900 -407.73809 -407.73809 -1.4222291 -1.9989587 -1.9210927 -0.34663594 -407.73809 0 1333000 -407.73809 -407.73809 -0.16830594 -0.01783463 -1.7652798 1.2781966 -407.73809 0 1333100 -407.73809 -407.73809 0.10362019 0.14192562 0.13695961 0.031975333 -407.73809 0 1333200 -407.73809 -407.73809 0.00043180437 -0.0093747225 -0.034767755 0.045437891 -407.73809 0 1333300 -407.73809 -407.73809 0.0018051611 0.009777309 0.0059316735 -0.010293499 -407.73809 0 1333400 -407.73809 -407.73809 0.0004144676 0.00048842509 0.00065908852 9.5889199e-05 -407.73809 0 1333500 -407.73809 -407.73809 -2.7993796e-06 -2.3862759e-06 -3.0141288e-06 -2.997734e-06 -407.73809 0 1333600 -407.73809 -407.73809 1.0200297e-08 1.2416722e-08 -5.0082502e-08 6.8266672e-08 -407.73809 0 1333700 -407.73809 -407.73809 -3.8355586e-08 1.7024908e-08 -2.2739693e-08 -1.0935197e-07 -407.73809 0 1333725 -407.73809 -407.73809 1.0363479e-08 2.1867679e-08 -4.7218767e-09 1.3944634e-08 -407.73809 0 Loop time of 0.412742 on 1 procs for 952 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.737221841 -407.738089268 -407.738089268 Force two-norm initial, final = 0.487362 2.27019e-11 Force max component initial, final = 0.350555 1.87675e-11 Final line search alpha, max atom move = 1 1.87675e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32941 | 0.32941 | 0.32941 | 0.0 | 79.81 Neigh | 0.016596 | 0.016596 | 0.016596 | 0.0 | 4.02 Comm | 0.016741 | 0.016741 | 0.016741 | 0.0 | 4.06 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.17 Other | | 0.04917 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333725 -407.78771 -407.78771 -245.17255 -720.65521 495.02399 -509.88643 -407.78771 0 1333800 -407.78928 -407.78928 -3.3051653 4.121466 -16.148722 2.1117605 -407.78928 0 1333900 -407.78932 -407.78932 -3.8013369 -0.75757167 -6.5243013 -4.1221377 -407.78932 0 1334000 -407.78932 -407.78932 -1.3454037 -0.86734836 -2.0381886 -1.1306741 -407.78932 0 1334100 -407.78932 -407.78932 -0.85913844 -1.9103126 1.5877333 -2.254836 -407.78932 0 1334200 -407.78932 -407.78932 -0.21732168 -0.49001044 -0.21551658 0.053561986 -407.78932 0 1334300 -407.78932 -407.78932 -0.083630382 -0.097353569 0.046810559 -0.20034813 -407.78932 0 1334400 -407.78932 -407.78932 -0.034824751 -0.056711306 -0.0087098811 -0.039053065 -407.78932 0 1334500 -407.78932 -407.78932 -4.4487461e-05 9.4523978e-05 -0.00039526406 0.0001672777 -407.78932 0 1334600 -407.78932 -407.78932 -6.706789e-08 6.0659634e-07 -3.8605687e-07 -4.2174314e-07 -407.78932 0 1334689 -407.78932 -407.78932 4.6655514e-09 4.0795013e-09 7.610195e-09 2.3069578e-09 -407.78932 0 Loop time of 0.435401 on 1 procs for 964 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.787714849 -407.789316735 -407.789316735 Force two-norm initial, final = 0.878362 1.00667e-11 Force max component initial, final = 0.618449 6.52641e-12 Final line search alpha, max atom move = 1 6.52641e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34936 | 0.34936 | 0.34936 | 0.0 | 80.24 Neigh | 0.013043 | 0.013043 | 0.013043 | 0.0 | 3.00 Comm | 0.017785 | 0.017785 | 0.017785 | 0.0 | 4.08 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.17 Other | | 0.0543 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334689 -407.8302 -407.8302 -353.53795 -1133.3888 539.55509 -466.78011 -407.8302 0 1334700 -407.83145 -407.83145 -29.429696 -26.576587 -25.169921 -36.542581 -407.83145 0 1334800 -407.83173 -407.83173 -6.5549626 -11.104412 -4.7274632 -3.8330123 -407.83173 0 1334900 -407.83173 -407.83173 0.76082633 0.75663377 1.2030954 0.32274979 -407.83173 0 1335000 -407.83173 -407.83173 -0.1021639 -0.046320867 0.072356106 -0.33252694 -407.83173 0 1335100 -407.83173 -407.83173 0.024069355 0.015841835 0.15907964 -0.10271341 -407.83173 0 1335110 -407.83173 -407.83173 0.12719519 0.16469451 0.089989925 0.12690113 -407.83173 0 Loop time of 0.185544 on 1 procs for 421 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.83019789 -407.831732131 -407.831732131 Force two-norm initial, final = 1.15514 0.000202416 Force max component initial, final = 0.972457 0.000141377 Final line search alpha, max atom move = 1 0.000141377 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14562 | 0.14562 | 0.14562 | 0.0 | 78.48 Neigh | 0.010117 | 0.010117 | 0.010117 | 0.0 | 5.45 Comm | 0.0076044 | 0.0076044 | 0.0076044 | 0.0 | 4.10 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.18 Other | | 0.0218 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335110 -407.85001 -407.85001 -226.95464 -1077.9964 588.86445 -191.73192 -407.85001 0 1335200 -407.85089 -407.85089 5.1508526 5.0119337 0.87172482 9.5688993 -407.85089 0 1335300 -407.8509 -407.8509 1.2448171 -1.0165636 -2.630025 7.3810399 -407.8509 0 1335400 -407.8509 -407.8509 0.056999496 -0.04905411 0.31662848 -0.096575885 -407.8509 0 1335500 -407.8509 -407.8509 -0.040154809 -0.0152829 -0.046619477 -0.058562051 -407.8509 0 1335600 -407.8509 -407.8509 -0.00087115792 -0.00097242291 -0.00073144588 -0.00090960496 -407.8509 0 1335700 -407.8509 -407.8509 -0.00010099184 -0.00018210198 1.9718364e-05 -0.0001405919 -407.8509 0 1335800 -407.8509 -407.8509 -2.1438651e-05 -1.1258943e-05 -3.1701162e-05 -2.1355848e-05 -407.8509 0 1335900 -407.8509 -407.8509 -4.7486399e-08 -2.2851269e-08 -6.8035578e-08 -5.1572351e-08 -407.8509 0 1335977 -407.8509 -407.8509 -7.3350638e-10 -2.1295168e-11 -4.9175452e-10 -1.6874694e-09 -407.8509 0 Loop time of 0.352539 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.850005957 -407.850899178 -407.850899178 Force two-norm initial, final = 1.0691 2.35236e-12 Force max component initial, final = 0.924709 1.44735e-12 Final line search alpha, max atom move = 1 1.44735e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27785 | 0.27785 | 0.27785 | 0.0 | 78.82 Neigh | 0.012195 | 0.012195 | 0.012195 | 0.0 | 3.46 Comm | 0.015537 | 0.015537 | 0.015537 | 0.0 | 4.41 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.18 Other | | 0.0462 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335977 -407.84071 -407.84071 69.348425 -647.77498 659.9467 195.87355 -407.84071 0 1336000 -407.84146 -407.84146 -0.51821267 -38.493518 13.934261 23.00462 -407.84146 0 1336100 -407.84152 -407.84152 -0.071651621 -0.92846517 0.62948724 0.084023066 -407.84152 0 1336200 -407.84152 -407.84152 -1.3816221 0.047304357 3.838883 -8.0310537 -407.84152 0 1336300 -407.84152 -407.84152 -0.3941443 -0.63676223 -0.42517568 -0.12049499 -407.84152 0 1336400 -407.84152 -407.84152 0.31283841 0.21510228 0.39849491 0.32491806 -407.84152 0 1336500 -407.84152 -407.84152 -0.014703594 -0.047944684 -0.011901487 0.015735389 -407.84152 0 1336510 -407.84152 -407.84152 -0.0061044932 -0.0046235917 -0.0045614591 -0.0091284288 -407.84152 0 Loop time of 0.223474 on 1 procs for 533 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.840714994 -407.841521675 -407.841521675 Force two-norm initial, final = 0.815729 1.33748e-05 Force max component initial, final = 0.566031 7.82931e-06 Final line search alpha, max atom move = 1 7.82931e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17185 | 0.17185 | 0.17185 | 0.0 | 76.90 Neigh | 0.01333 | 0.01333 | 0.01333 | 0.0 | 5.96 Comm | 0.0097511 | 0.0097511 | 0.0097511 | 0.0 | 4.36 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.04 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.19 Other | | 0.02803 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336510 -407.89737 -407.89737 -449.72911 -269.02879 -467.88784 -612.27069 -407.89737 0 1336600 -407.8991 -407.8991 -2.2223504 -6.649369 12.071968 -12.08965 -407.8991 0 1336700 -407.89913 -407.89913 0.78443672 -1.1141315 2.8054287 0.66201298 -407.89913 0 1336800 -407.89913 -407.89913 -0.28492721 -0.3719675 -0.47011271 -0.012701416 -407.89913 0 1336896 -407.89913 -407.89913 -0.026660249 -0.040425613 0.0029406842 -0.042495817 -407.89913 0 Loop time of 0.180761 on 1 procs for 386 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.897368427 -407.899133743 -407.899133743 Force two-norm initial, final = 0.7189 5.06748e-05 Force max component initial, final = 0.525181 3.64467e-05 Final line search alpha, max atom move = 1 3.64467e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1303 | 0.1303 | 0.1303 | 0.0 | 72.09 Neigh | 0.019882 | 0.019882 | 0.019882 | 0.0 | 11.00 Comm | 0.0082901 | 0.0082901 | 0.0082901 | 0.0 | 4.59 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.17 Other | | 0.02193 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336896 -407.86796 -407.86796 378.01868 -214.20046 832.75717 515.49932 -407.86796 0 1336900 -407.86845 -407.86845 -372.37255 -794.21564 -412.82748 89.925459 -407.86845 0 1337000 -407.86974 -407.86974 -0.584577 -4.812576 -6.8448095 9.9036545 -407.86974 0 1337100 -407.86975 -407.86975 -0.31933115 -5.1400762 3.900763 0.28131973 -407.86975 0 1337200 -407.86975 -407.86975 0.17662843 0.52357256 -0.0064890163 0.012801727 -407.86975 0 1337300 -407.86975 -407.86975 -0.043103436 -0.048941466 -0.034582167 -0.045786676 -407.86975 0 1337400 -407.86975 -407.86975 0.00038805221 -0.0010958711 0.00095967431 0.0013003535 -407.86975 0 1337500 -407.86975 -407.86975 3.6832193e-06 3.5192437e-06 4.8658895e-06 2.6645248e-06 -407.86975 0 1337530 -407.86975 -407.86975 3.1653294e-07 1.1122036e-06 2.1984593e-07 -3.8245068e-07 -407.86975 0 Loop time of 0.304757 on 1 procs for 634 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.867958441 -407.869750716 -407.869750716 Force two-norm initial, final = 0.875064 1.76661e-09 Force max component initial, final = 0.714091 9.54336e-10 Final line search alpha, max atom move = 1 9.54336e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23301 | 0.23301 | 0.23301 | 0.0 | 76.46 Neigh | 0.018692 | 0.018692 | 0.018692 | 0.0 | 6.13 Comm | 0.013341 | 0.013341 | 0.013341 | 0.0 | 4.38 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.05 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.19 Other | | 0.03899 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 1337530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337530 -407.81726 -407.81726 547.49645 38.139467 877.16124 727.18865 -407.81726 0 1337600 -407.82006 -407.82006 -21.767868 -2.269588 -1.2252908 -61.808724 -407.82006 0 1337700 -407.82014 -407.82014 -0.62613408 -0.94441453 -0.86990891 -0.064078811 -407.82014 0 1337800 -407.82014 -407.82014 -0.0018765938 0.070470135 0.25370228 -0.3298022 -407.82014 0 1337900 -407.82014 -407.82014 0.0062807599 0.0047860895 0.0050972201 0.00895897 -407.82014 0 1337952 -407.82014 -407.82014 -3.2072893e-05 8.091048e-05 -0.00014198427 -3.5144888e-05 -407.82014 0 Loop time of 0.191551 on 1 procs for 422 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.817262232 -407.820136096 -407.820136096 Force two-norm initial, final = 1.00014 2.71943e-07 Force max component initial, final = 0.752374 1.21781e-07 Final line search alpha, max atom move = 1 1.21781e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13975 | 0.13975 | 0.13975 | 0.0 | 72.96 Neigh | 0.020721 | 0.020721 | 0.020721 | 0.0 | 10.82 Comm | 0.0086226 | 0.0086226 | 0.0086226 | 0.0 | 4.50 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.18 Other | | 0.02205 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 Neighbor list builds = 79 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337952 -407.75573 -407.75573 484.43528 -55.866493 792.43156 716.74077 -407.75573 0 1338000 -407.7584 -407.7584 18.522128 17.874718 26.187492 11.504174 -407.7584 0 1338100 -407.75852 -407.75852 -1.7327345 -0.88658501 -3.2582573 -1.0533612 -407.75852 0 1338200 -407.75852 -407.75852 0.15270713 0.32747376 0.15284057 -0.022192941 -407.75852 0 1338300 -407.75852 -407.75852 -0.0027533375 -0.0047090279 -0.0081670301 0.0046160456 -407.75852 0 1338400 -407.75852 -407.75852 2.9229289e-05 -0.0005548361 -0.00067116413 0.0013136881 -407.75852 0 1338485 -407.75852 -407.75852 -9.4775971e-06 -9.7654342e-06 -9.4018235e-06 -9.2655336e-06 -407.75852 0 Loop time of 0.2306 on 1 procs for 533 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.755727358 -407.758524324 -407.758524324 Force two-norm initial, final = 0.939947 1.42207e-08 Force max component initial, final = 0.679973 8.38491e-09 Final line search alpha, max atom move = 1 8.38491e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17313 | 0.17313 | 0.17313 | 0.0 | 75.08 Neigh | 0.01935 | 0.01935 | 0.01935 | 0.0 | 8.39 Comm | 0.01018 | 0.01018 | 0.01018 | 0.0 | 4.41 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.16 Other | | 0.02751 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338485 -407.69302 -407.69302 176.10788 -379.87971 461.64252 446.56081 -407.69302 0 1338500 -407.6942 -407.6942 -22.490193 -36.625335 -13.261822 -17.583423 -407.6942 0 1338600 -407.69439 -407.69439 -22.067955 -3.8536329 -16.475684 -45.874546 -407.69439 0 1338700 -407.6944 -407.6944 -0.53270722 0.88294576 -0.92064582 -1.5604216 -407.6944 0 1338800 -407.6944 -407.6944 0.06646925 0.66600416 -2.265433 1.7988366 -407.6944 0 1338900 -407.6944 -407.6944 -0.000876308 -0.0071546851 -0.0057977803 0.010323541 -407.6944 0 1339000 -407.6944 -407.6944 -3.8420136e-05 1.0423052e-05 -0.00012356641 -2.1170539e-06 -407.6944 0 1339100 -407.6944 -407.6944 -4.7929808e-06 -4.9920594e-06 -3.3249816e-06 -6.0619014e-06 -407.6944 0 1339200 -407.6944 -407.6944 2.7818636e-08 1.1200921e-08 4.831407e-08 2.3940916e-08 -407.6944 0 1339300 -407.6944 -407.6944 -2.3054724e-09 -3.1881726e-09 5.1834475e-10 -4.2465895e-09 -407.6944 0 1339304 -407.6944 -407.6944 -2.5218827e-08 -3.3482892e-08 -4.0429113e-08 -1.7444755e-09 -407.6944 0 Loop time of 0.341484 on 1 procs for 819 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.69302035 -407.694401344 -407.694401344 Force two-norm initial, final = 0.654805 4.54299e-11 Force max component initial, final = 0.396282 3.47006e-11 Final line search alpha, max atom move = 1 3.47006e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26605 | 0.26605 | 0.26605 | 0.0 | 77.91 Neigh | 0.017311 | 0.017311 | 0.017311 | 0.0 | 5.07 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 4.36 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.04 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.19 Other | | 0.04243 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339304 -407.63677 -407.63677 -165.81537 -649.50385 30.653494 121.40424 -407.63677 0 1339400 -407.63709 -407.63709 9.4570463 23.802503 2.0556904 2.5129457 -407.63709 0 1339500 -407.6371 -407.6371 9.6805213 10.587907 8.3458102 10.107847 -407.6371 0 1339600 -407.6371 -407.6371 -2.0130295 -1.7711152 -1.2590174 -3.0089559 -407.6371 0 1339700 -407.6371 -407.6371 -0.042722843 -0.059295502 0.01729998 -0.086173008 -407.6371 0 1339800 -407.6371 -407.6371 -0.075031158 -0.074398622 -0.1999892 0.04929435 -407.6371 0 1339900 -407.6371 -407.6371 -0.01035707 -0.0023597254 -0.020525064 -0.0081864193 -407.6371 0 1339985 -407.6371 -407.6371 0.015540357 0.00095042783 0.024023926 0.021646719 -407.6371 0 Loop time of 0.296431 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.636773306 -407.637102441 -407.637102441 Force two-norm initial, final = 0.570701 2.90211e-05 Force max component initial, final = 0.557642 2.06212e-05 Final line search alpha, max atom move = 1 2.06212e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23537 | 0.23537 | 0.23537 | 0.0 | 79.40 Neigh | 0.0094118 | 0.0094118 | 0.0094118 | 0.0 | 3.18 Comm | 0.012563 | 0.012563 | 0.012563 | 0.0 | 4.24 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.19 Other | | 0.03842 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 1339985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339985 -407.59147 -407.59147 -344.33905 -706.76729 -265.71097 -60.53888 -407.59147 0 1340000 -407.59159 -407.59159 -2.873498 -11.566595 32.091234 -29.145134 -407.59159 0 1340100 -407.5916 -407.5916 0.24860977 -0.10033241 -1.4423482 2.2885099 -407.5916 0 1340200 -407.5916 -407.5916 0.34170655 1.3220177 -0.27829432 -0.018603744 -407.5916 0 1340300 -407.5916 -407.5916 0.16815121 0.45051304 -0.16404899 0.21798956 -407.5916 0 1340400 -407.5916 -407.5916 -0.16349524 -0.065599129 0.10561021 -0.53049678 -407.5916 0 1340500 -407.5916 -407.5916 -0.14735064 -0.24542416 -0.10614993 -0.090477818 -407.5916 0 1340600 -407.5916 -407.5916 -0.062395608 -0.071567494 -0.10983643 -0.0057829014 -407.5916 0 1340700 -407.5916 -407.5916 -0.0174599 0.012363461 -0.026943006 -0.037800155 -407.5916 0 1340800 -407.5916 -407.5916 -4.8384051e-05 -5.4151968e-05 -3.2042732e-05 -5.8957454e-05 -407.5916 0 1340900 -407.5916 -407.5916 -3.7464397e-06 -8.1821802e-08 1.2152087e-06 -1.2372706e-05 -407.5916 0 1341000 -407.5916 -407.5916 -1.1346216e-08 -3.0538569e-08 -4.72619e-08 4.3761822e-08 -407.5916 0 1341086 -407.5916 -407.5916 -2.3903746e-09 -1.4254589e-09 5.5093836e-09 -1.1255049e-08 -407.5916 0 Loop time of 0.450314 on 1 procs for 1101 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.591465736 -407.591603254 -407.591603254 Force two-norm initial, final = 0.650781 1.26653e-11 Force max component initial, final = 0.606749 9.65912e-12 Final line search alpha, max atom move = 1 9.65912e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36559 | 0.36559 | 0.36559 | 0.0 | 81.19 Neigh | 0.0054448 | 0.0054448 | 0.0054448 | 0.0 | 1.21 Comm | 0.018965 | 0.018965 | 0.018965 | 0.0 | 4.21 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.20 Other | | 0.05928 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 1341086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341086 -407.55888 -407.55888 -306.31401 -547.45769 -306.07934 -65.404986 -407.55888 0 1341100 -407.55898 -407.55898 0.016786946 -10.554095 -5.0008044 15.60526 -407.55898 0 1341200 -407.55899 -407.55899 0.65169781 2.2156656 0.69736212 -0.95793424 -407.55899 0 1341300 -407.55899 -407.55899 -1.0642234 -2.5648153 -1.0761967 0.44834181 -407.55899 0 1341400 -407.55899 -407.55899 -0.22123638 -0.57414928 -0.21313991 0.12358005 -407.55899 0 1341500 -407.55899 -407.55899 0.062119883 0.10236339 0.093400279 -0.00940402 -407.55899 0 1341600 -407.55899 -407.55899 0.0039805876 0.01606379 0.0058569954 -0.0099790226 -407.55899 0 1341665 -407.55899 -407.55899 -0.0030882288 -0.0079964259 0.0018550203 -0.0031232807 -407.55899 0 Loop time of 0.256546 on 1 procs for 579 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.558877687 -407.558992185 -407.558992185 Force two-norm initial, final = 0.542032 1.82118e-05 Force max component initial, final = 0.469873 6.8634e-06 Final line search alpha, max atom move = 1 6.8634e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20863 | 0.20863 | 0.20863 | 0.0 | 81.32 Neigh | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 0.61 Comm | 0.010604 | 0.010604 | 0.010604 | 0.0 | 4.13 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.19 Other | | 0.03516 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1341665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341665 -407.54029 -407.54029 -151.76079 -294.98065 -183.4094 23.107657 -407.54029 0 1341700 -407.54033 -407.54033 -10.314999 -2.9460864 -14.361449 -13.637462 -407.54033 0 1341800 -407.54034 -407.54034 -0.95709815 -1.4684745 0.053301502 -1.4561215 -407.54034 0 1341900 -407.54034 -407.54034 0.57933172 0.7121385 0.89718828 0.12866839 -407.54034 0 1342000 -407.54034 -407.54034 0.61228833 0.90175195 0.18480468 0.75030837 -407.54034 0 1342100 -407.54034 -407.54034 0.05769468 0.0038890935 0.021144103 0.14805084 -407.54034 0 1342200 -407.54034 -407.54034 0.0067921388 0.066509233 -0.013606017 -0.032526799 -407.54034 0 1342300 -407.54034 -407.54034 0.00035510845 -0.0055371772 0.0021379794 0.0044645232 -407.54034 0 1342400 -407.54034 -407.54034 0.00099744848 0.0028427834 0.002421409 -0.0022718469 -407.54034 0 1342500 -407.54034 -407.54034 -1.0177316e-07 -1.2527988e-07 -1.0701385e-07 -7.3025754e-08 -407.54034 0 1342600 -407.54034 -407.54034 1.7746293e-09 -5.7743465e-09 3.7618447e-09 7.3363897e-09 -407.54034 0 1342694 -407.54034 -407.54034 -3.6997463e-10 -7.0591944e-10 1.3295366e-10 -5.3695812e-10 -407.54034 0 Loop time of 0.447548 on 1 procs for 1029 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.540292692 -407.540335645 -407.540335645 Force two-norm initial, final = 0.299273 1.6276e-12 Force max component initial, final = 0.253123 6.05762e-13 Final line search alpha, max atom move = 1 6.05762e-13 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36228 | 0.36228 | 0.36228 | 0.0 | 80.95 Neigh | 0.0039666 | 0.0039666 | 0.0039666 | 0.0 | 0.89 Comm | 0.019059 | 0.019059 | 0.019059 | 0.0 | 4.26 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.04 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.19 Other | | 0.06119 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 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 : 1342694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342694 -407.53801 -407.53801 18.339616 -27.395226 -16.266369 98.680442 -407.53801 0 1342700 -407.53802 -407.53802 -55.356368 -53.111691 -41.320464 -71.636948 -407.53802 0 1342800 -407.53803 -407.53803 -2.3374264 -1.7944683 -1.4016112 -3.8161996 -407.53803 0 1342900 -407.53803 -407.53803 1.0965966 1.3860182 1.0381775 0.8655941 -407.53803 0 1343000 -407.53803 -407.53803 0.54294348 0.63301707 0.55810508 0.43770831 -407.53803 0 1343100 -407.53803 -407.53803 0.0016260548 -0.01646604 0.015218157 0.0061260476 -407.53803 0 1343200 -407.53803 -407.53803 0.00070865131 0.00065166169 0.0010326428 0.00044164941 -407.53803 0 1343220 -407.53803 -407.53803 8.3014918e-05 4.2786422e-05 2.5777246e-05 0.00018048109 -407.53803 0 Loop time of 0.209916 on 1 procs for 526 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 = -407.538009524 -407.538027966 -407.538027966 Force two-norm initial, final = 0.08965 2.1852e-07 Force max component initial, final = 0.0846687 1.54849e-07 Final line search alpha, max atom move = 1 1.54849e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16907 | 0.16907 | 0.16907 | 0.0 | 80.54 Neigh | 0.0049176 | 0.0049176 | 0.0049176 | 0.0 | 2.34 Comm | 0.0088453 | 0.0088453 | 0.0088453 | 0.0 | 4.21 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.18 Other | | 0.02661 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 1343220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343220 -407.5524 -407.5524 184.69456 242.46894 151.03718 160.57756 -407.5524 0 1343300 -407.55247 -407.55247 -3.4691772 -2.4341034 -3.5519551 -4.4214731 -407.55247 0 1343400 -407.55247 -407.55247 0.4187265 0.59612595 0.0044251885 0.65562837 -407.55247 0 1343500 -407.55247 -407.55247 -0.046286818 0.017848975 -0.11669388 -0.040015545 -407.55247 0 1343600 -407.55247 -407.55247 0.01426256 0.041360122 -0.016184489 0.017612047 -407.55247 0 1343675 -407.55247 -407.55247 0.0018093456 0.0027521386 0.00099309861 0.0016827997 -407.55247 0 Loop time of 0.184438 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.552402025 -407.552469852 -407.552469852 Force two-norm initial, final = 0.282225 2.97326e-06 Force max component initial, final = 0.208043 2.36144e-06 Final line search alpha, max atom move = 1 2.36144e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14683 | 0.14683 | 0.14683 | 0.0 | 79.61 Neigh | 0.0065429 | 0.0065429 | 0.0065429 | 0.0 | 3.55 Comm | 0.0078051 | 0.0078051 | 0.0078051 | 0.0 | 4.23 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.17 Other | | 0.02289 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343675 -407.58137 -407.58137 341.15696 503.92578 295.2003 224.34479 -407.58137 0 1343700 -407.58153 -407.58153 10.261042 22.574821 -6.4317272 14.640032 -407.58153 0 1343800 -407.58154 -407.58154 -1.7871507 -1.4961892 0.22163743 -4.0869004 -407.58154 0 1343900 -407.58154 -407.58154 0.30805288 0.18099466 0.32143768 0.4217263 -407.58154 0 1344000 -407.58154 -407.58154 0.029735583 -0.021144118 0.09540301 0.014947857 -407.58154 0 1344100 -407.58154 -407.58154 0.0002343847 0.0013363741 0.001943637 -0.002576857 -407.58154 0 1344200 -407.58154 -407.58154 3.5579566e-05 -3.8463553e-05 8.5218321e-05 5.998393e-05 -407.58154 0 1344280 -407.58154 -407.58154 2.3959666e-07 1.097484e-06 -1.4722703e-05 1.4344009e-05 -407.58154 0 Loop time of 0.244816 on 1 procs for 605 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.581365167 -407.58154236 -407.58154236 Force two-norm initial, final = 0.538321 3.82577e-08 Force max component initial, final = 0.43243 1.26365e-08 Final line search alpha, max atom move = 1 1.26365e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19412 | 0.19412 | 0.19412 | 0.0 | 79.29 Neigh | 0.0092316 | 0.0092316 | 0.0092316 | 0.0 | 3.77 Comm | 0.010372 | 0.010372 | 0.010372 | 0.0 | 4.24 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.04 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.18 Other | | 0.03057 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 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 : 1344280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344280 -407.6235 -407.6235 397.97614 684.69311 296.08633 213.14899 -407.6235 0 1344300 -407.6237 -407.6237 -29.410877 -65.047841 6.1011904 -29.285981 -407.6237 0 1344400 -407.62372 -407.62372 -2.2056697 0.22748384 -0.072566391 -6.7719265 -407.62372 0 1344500 -407.62372 -407.62372 -0.18990023 -0.049880535 -0.47709889 -0.042721266 -407.62372 0 1344600 -407.62372 -407.62372 -0.081320858 -0.015227969 -0.20212415 -0.026610459 -407.62372 0 1344700 -407.62372 -407.62372 -0.3287614 -0.11116804 -0.6366101 -0.23850606 -407.62372 0 1344800 -407.62372 -407.62372 -0.069190851 -0.052277313 -0.22095136 0.065656121 -407.62372 0 1344900 -407.62372 -407.62372 -0.0087224125 0.0092572609 -0.029522717 -0.0059017815 -407.62372 0 1345000 -407.62372 -407.62372 0.0032584766 -0.27026036 0.072515159 0.20752064 -407.62372 0 1345100 -407.62372 -407.62372 -2.4528149e-06 -1.3244703e-05 2.437415e-05 -1.8487891e-05 -407.62372 0 1345200 -407.62372 -407.62372 -2.9629056e-06 -3.2287233e-06 -1.9701772e-06 -3.6898162e-06 -407.62372 0 1345300 -407.62372 -407.62372 1.3190554e-09 1.409727e-09 -4.0299707e-08 4.2847147e-08 -407.62372 0 1345380 -407.62372 -407.62372 2.7368309e-09 8.4575457e-09 -3.1257606e-09 2.8787075e-09 -407.62372 0 Loop time of 0.474677 on 1 procs for 1100 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.62350229 -407.623716362 -407.623716362 Force two-norm initial, final = 0.667017 8.20934e-12 Force max component initial, final = 0.587686 7.25893e-12 Final line search alpha, max atom move = 1 7.25893e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38519 | 0.38519 | 0.38519 | 0.0 | 81.15 Neigh | 0.0073125 | 0.0073125 | 0.0073125 | 0.0 | 1.54 Comm | 0.019561 | 0.019561 | 0.019561 | 0.0 | 4.12 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.04 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.19 Other | | 0.06152 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 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 : 1345380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345380 -407.67763 -407.67763 245.66424 654.65921 51.290504 31.043003 -407.67763 0 1345400 -407.67783 -407.67783 11.584002 1.5473522 24.652096 8.5525579 -407.67783 0 1345500 -407.67784 -407.67784 -0.54077629 -0.35408769 -0.57727232 -0.69096887 -407.67784 0 1345600 -407.67784 -407.67784 0.067429195 0.063443075 0.060837134 0.078007376 -407.67784 0 1345700 -407.67784 -407.67784 0.007880031 0.010117524 0.0037312486 0.0097913211 -407.67784 0 1345770 -407.67784 -407.67784 -4.6511172e-05 -4.2180465e-05 -4.8535854e-05 -4.8817196e-05 -407.67784 0 Loop time of 0.167165 on 1 procs for 390 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.677632345 -407.6778418 -407.6778418 Force two-norm initial, final = 0.565971 1.16603e-07 Force max component initial, final = 0.56206 4.19219e-08 Final line search alpha, max atom move = 1 4.19219e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13323 | 0.13323 | 0.13323 | 0.0 | 79.70 Neigh | 0.0056765 | 0.0056765 | 0.0056765 | 0.0 | 3.40 Comm | 0.0070298 | 0.0070298 | 0.0070298 | 0.0 | 4.21 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.04 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.18 Other | | 0.02086 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345770 -407.73813 -407.73813 -107.82897 372.54359 -384.88101 -311.1495 -407.73813 0 1345800 -407.739 -407.739 13.917952 -8.0128531 39.053034 10.713676 -407.739 0 1345900 -407.73903 -407.73903 -0.084364328 0.11256362 0.58004014 -0.94569675 -407.73903 0 1346000 -407.73904 -407.73904 -0.14324714 -0.40481986 -0.10353929 0.078617737 -407.73904 0 1346100 -407.73904 -407.73904 0.1746711 -0.0048348088 -0.11568834 0.64453643 -407.73904 0 1346200 -407.73904 -407.73904 0.022084124 0.078844853 -0.18436201 0.17176953 -407.73904 0 1346300 -407.73904 -407.73904 0.021365093 0.016357173 0.16374678 -0.11600868 -407.73904 0 1346329 -407.73904 -407.73904 -0.00083415351 -0.00095701093 -0.0017371083 0.00019165873 -407.73904 0 Loop time of 0.236312 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.738127274 -407.739036874 -407.739036874 Force two-norm initial, final = 0.545132 2.41575e-06 Force max component initial, final = 0.330494 1.49195e-06 Final line search alpha, max atom move = 1 1.49195e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18662 | 0.18662 | 0.18662 | 0.0 | 78.97 Neigh | 0.010055 | 0.010055 | 0.010055 | 0.0 | 4.25 Comm | 0.0099361 | 0.0099361 | 0.0099361 | 0.0 | 4.20 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.19 Other | | 0.02916 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346329 -407.79604 -407.79604 -465.42008 11.837607 -775.32644 -632.77139 -407.79604 0 1346400 -407.79818 -407.79818 -5.2116063 -13.440902 -7.0106258 4.816709 -407.79818 0 1346500 -407.7982 -407.7982 -0.55184003 -1.2563163 0.62624478 -1.0254486 -407.7982 0 1346600 -407.7982 -407.7982 0.097128824 -0.64451471 0.42462413 0.51127705 -407.7982 0 1346700 -407.7982 -407.7982 0.13744378 0.026713641 0.29505722 0.090560477 -407.7982 0 1346800 -407.7982 -407.7982 -0.0097988135 -0.0513635 -0.015170788 0.037137848 -407.7982 0 1346839 -407.7982 -407.7982 0.011310817 0.029104621 0.013255461 -0.0084276307 -407.7982 0 Loop time of 0.219818 on 1 procs for 510 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.796043731 -407.798196622 -407.798196622 Force two-norm initial, final = 0.879821 2.88221e-05 Force max component initial, final = 0.665712 2.49767e-05 Final line search alpha, max atom move = 1 2.49767e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17055 | 0.17055 | 0.17055 | 0.0 | 77.59 Neigh | 0.013019 | 0.013019 | 0.013019 | 0.0 | 5.92 Comm | 0.009264 | 0.009264 | 0.009264 | 0.0 | 4.21 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.18 Other | | 0.02652 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346839 -407.84389 -407.84389 -575.3607 -107.427 -904.15987 -714.49523 -407.84389 0 1346900 -407.84637 -407.84637 8.3211094 17.272862 39.299049 -31.608583 -407.84637 0 1347000 -407.84641 -407.84641 0.16856779 0.91174797 -0.27452844 -0.13151616 -407.84641 0 1347100 -407.84641 -407.84641 -0.17475022 -0.071421895 -0.24131896 -0.21150981 -407.84641 0 1347134 -407.84641 -407.84641 0.045491323 0.085743616 -0.053300411 0.10403076 -407.84641 0 Loop time of 0.138001 on 1 procs for 295 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.843892938 -407.846410955 -407.846410955 Force two-norm initial, final = 1.01434 0.0001256 Force max component initial, final = 0.77609 8.92716e-05 Final line search alpha, max atom move = 1 8.92716e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10174 | 0.10174 | 0.10174 | 0.0 | 73.73 Neigh | 0.013822 | 0.013822 | 0.013822 | 0.0 | 10.02 Comm | 0.0061367 | 0.0061367 | 0.0061367 | 0.0 | 4.45 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.16 Other | | 0.01603 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347134 -407.87504 -407.87504 -431.72894 127.38837 -858.29436 -564.28084 -407.87504 0 1347200 -407.8767 -407.8767 5.0771071 -6.2872571 -3.7031115 25.22169 -407.8767 0 1347300 -407.87672 -407.87672 -0.38119703 -0.19695829 -0.46102852 -0.48560428 -407.87672 0 1347400 -407.87672 -407.87672 0.98482678 1.323836 0.62014514 1.0104992 -407.87672 0 1347487 -407.87672 -407.87672 -0.00056833358 0.012632135 -0.033412155 0.019075019 -407.87672 0 Loop time of 0.155819 on 1 procs for 353 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.875043543 -407.876724026 -407.876724026 Force two-norm initial, final = 0.902796 3.67139e-05 Force max component initial, final = 0.736448 2.86752e-05 Final line search alpha, max atom move = 1 2.86752e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11472 | 0.11472 | 0.11472 | 0.0 | 73.63 Neigh | 0.015411 | 0.015411 | 0.015411 | 0.0 | 9.89 Comm | 0.0070102 | 0.0070102 | 0.0070102 | 0.0 | 4.50 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.16 Other | | 0.01838 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347487 -407.88315 -407.88315 -175.22396 556.98475 -778.31316 -304.34348 -407.88315 0 1347500 -407.88388 -407.88388 -113.01448 -157.3301 -104.9131 -76.800233 -407.88388 0 1347600 -407.88395 -407.88395 -0.94469375 -2.0438003 0.59435017 -1.3846312 -407.88395 0 1347700 -407.88395 -407.88395 -0.066016584 2.9432721 -3.005955 -0.13536683 -407.88395 0 1347800 -407.88395 -407.88395 -0.12854583 -0.11427412 -0.14628015 -0.12508323 -407.88395 0 1347838 -407.88395 -407.88395 -0.010351076 -0.016625604 -0.005452429 -0.0089751962 -407.88395 0 Loop time of 0.15825 on 1 procs for 351 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.88315165 -407.88395271 -407.88395271 Force two-norm initial, final = 0.866387 2.14989e-05 Force max component initial, final = 0.667636 1.42522e-05 Final line search alpha, max atom move = 1 1.42522e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12294 | 0.12294 | 0.12294 | 0.0 | 77.69 Neigh | 0.009975 | 0.009975 | 0.009975 | 0.0 | 6.30 Comm | 0.0065575 | 0.0065575 | 0.0065575 | 0.0 | 4.14 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.04 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.14 Other | | 0.01849 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347838 -407.86369 -407.86369 150.93623 1053.1397 -662.47356 62.142562 -407.86369 0 1347900 -407.86452 -407.86452 -3.0857034 -1.3036157 -3.5341871 -4.4193074 -407.86452 0 1348000 -407.86453 -407.86453 -2.4144072 -3.7892137 -1.221954 -2.232054 -407.86453 0 1348100 -407.86454 -407.86454 0.73409005 -0.056877932 1.8278234 0.43132467 -407.86454 0 1348200 -407.86454 -407.86454 0.4207655 0.39918105 0.35206563 0.5110498 -407.86454 0 1348300 -407.86454 -407.86454 -0.00050083445 -0.0009738291 -0.00010960308 -0.00041907117 -407.86454 0 1348400 -407.86454 -407.86454 -1.6420705e-06 -6.6742908e-06 2.917594e-06 -1.1695145e-06 -407.86454 0 1348500 -407.86454 -407.86454 1.029874e-07 1.1048483e-08 -1.2134901e-08 3.1004862e-07 -407.86454 0 1348600 -407.86454 -407.86454 2.0484311e-09 -3.9700906e-09 -9.5866818e-10 1.1074052e-08 -407.86454 0 1348691 -407.86454 -407.86454 2.3493426e-09 4.5058408e-09 -3.2771781e-09 5.8193651e-09 -407.86454 0 Loop time of 0.382481 on 1 procs for 853 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.863692792 -407.86453541 -407.86453541 Force two-norm initial, final = 1.07128 7.04329e-12 Force max component initial, final = 0.903274 4.99184e-12 Final line search alpha, max atom move = 1 4.99184e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30813 | 0.30813 | 0.30813 | 0.0 | 80.56 Neigh | 0.010262 | 0.010262 | 0.010262 | 0.0 | 2.68 Comm | 0.016097 | 0.016097 | 0.016097 | 0.0 | 4.21 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.19 Other | | 0.04712 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348691 -407.81826 -407.81826 361.21043 1240.9363 -543.11788 385.81281 -407.81826 0 1348700 -407.81972 -407.81972 14.109681 17.120856 16.020629 9.1875593 -407.81972 0 1348800 -407.8199 -407.8199 -2.0349972 6.7599947 -1.4332895 -11.431697 -407.8199 0 1348900 -407.8199 -407.8199 -3.0975313 5.0481787 -0.26939466 -14.071378 -407.8199 0 1349000 -407.8199 -407.8199 0.21738817 0.40107736 0.15551901 0.095568133 -407.8199 0 1349100 -407.8199 -407.8199 -0.022663768 -0.019841929 -0.028466871 -0.019682505 -407.8199 0 1349200 -407.8199 -407.8199 -3.584683e-05 -6.6218171e-05 1.5835991e-05 -5.7158308e-05 -407.8199 0 1349236 -407.8199 -407.8199 7.5971334e-06 -2.1682464e-06 2.7425859e-05 -2.4662124e-06 -407.8199 0 Loop time of 0.261963 on 1 procs for 545 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.818260122 -407.819904375 -407.819904375 Force two-norm initial, final = 1.21581 2.63064e-08 Force max component initial, final = 1.06443 2.3545e-08 Final line search alpha, max atom move = 1 2.3545e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2026 | 0.2026 | 0.2026 | 0.0 | 77.34 Neigh | 0.017135 | 0.017135 | 0.017135 | 0.0 | 6.54 Comm | 0.010919 | 0.010919 | 0.010919 | 0.0 | 4.17 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.17 Other | | 0.03078 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 64 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349236 -407.75792 -407.75792 349.46358 989.52532 -458.32065 517.18607 -407.75792 0 1349300 -407.76001 -407.76001 11.467546 8.6549422 3.2883844 22.45931 -407.76001 0 1349400 -407.76005 -407.76005 -1.0103046 0.65489247 -0.20979999 -3.4760063 -407.76005 0 1349500 -407.76005 -407.76005 0.0054871942 0.22368964 -0.12614025 -0.081087804 -407.76005 0 1349600 -407.76005 -407.76005 0.13238281 0.10717468 0.27072237 0.019251374 -407.76005 0 1349700 -407.76005 -407.76005 -0.00032682703 -0.0058325863 0.013082485 -0.0082303802 -407.76005 0 1349800 -407.76005 -407.76005 -0.00012018152 -0.00033794317 -0.0018661892 0.0018435878 -407.76005 0 1349900 -407.76005 -407.76005 -5.2767287e-05 -0.00010934617 0.00023088719 -0.00027984289 -407.76005 0 1350000 -407.76005 -407.76005 -2.6655033e-07 -2.6219299e-07 -2.721002e-07 -2.653578e-07 -407.76005 0 1350020 -407.76005 -407.76005 -4.5284594e-10 -1.8430141e-08 -2.1747763e-08 3.8819366e-08 -407.76005 0 Loop time of 0.35824 on 1 procs for 784 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.757918882 -407.760046462 -407.760046462 Force two-norm initial, final = 1.04939 4.26335e-11 Force max component initial, final = 0.848983 3.33112e-11 Final line search alpha, max atom move = 1 3.33112e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28406 | 0.28406 | 0.28406 | 0.0 | 79.29 Neigh | 0.015519 | 0.015519 | 0.015519 | 0.0 | 4.33 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 4.10 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.16 Other | | 0.04326 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350020 -407.69398 -407.69398 101.06874 285.6281 -382.72657 400.3047 -407.69398 0 1350100 -407.69523 -407.69523 2.139678 2.718691 1.3227533 2.3775896 -407.69523 0 1350200 -407.69524 -407.69524 -0.56949335 -3.0313296 0.4587146 0.86413495 -407.69524 0 1350300 -407.69525 -407.69525 -0.0017059646 0.032592017 0.13196557 -0.16967548 -407.69525 0 1350400 -407.69525 -407.69525 0.0027693382 0.0013745605 0.00071553209 0.006217922 -407.69525 0 1350500 -407.69525 -407.69525 5.9196462e-05 0.0011899668 -0.00084570349 -0.00016667389 -407.69525 0 1350579 -407.69525 -407.69525 1.8318847e-07 -1.8168729e-05 1.6590176e-05 2.128118e-06 -407.69525 0 Loop time of 0.255156 on 1 procs for 559 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.693981323 -407.695245602 -407.695245602 Force two-norm initial, final = 0.553045 2.42048e-08 Force max component initial, final = 0.343539 1.559e-08 Final line search alpha, max atom move = 1 1.559e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19868 | 0.19868 | 0.19868 | 0.0 | 77.87 Neigh | 0.015497 | 0.015497 | 0.015497 | 0.0 | 6.07 Comm | 0.010571 | 0.010571 | 0.010571 | 0.0 | 4.14 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.04 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.17 Other | | 0.02988 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350579 -407.6164 -407.6164 -232.35381 -619.31291 -297.10891 219.36039 -407.6164 0 1350600 -407.6169 -407.6169 51.725844 59.084625 43.523602 52.569305 -407.6169 0 1350700 -407.61693 -407.61693 0.83047536 -3.8152473 5.086582 1.2200914 -407.61693 0 1350800 -407.61693 -407.61693 -0.158963 -0.035240588 -0.48816777 0.046519353 -407.61693 0 1350900 -407.61693 -407.61693 0.041743423 -0.30008764 0.27787937 0.14743854 -407.61693 0 1351000 -407.61693 -407.61693 0.020333597 0.0072046276 0.02017583 0.033620334 -407.61693 0 1351100 -407.61693 -407.61693 0.018197561 0.04339823 0.01210225 -0.00090779659 -407.61693 0 1351138 -407.61693 -407.61693 0.014212646 0.018377114 0.010890679 0.013370144 -407.61693 0 Loop time of 0.243892 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.616404983 -407.61692887 -407.61692887 Force two-norm initial, final = 0.625364 2.18117e-05 Force max component initial, final = 0.531537 1.57751e-05 Final line search alpha, max atom move = 1 1.57751e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19367 | 0.19367 | 0.19367 | 0.0 | 79.41 Neigh | 0.010231 | 0.010231 | 0.010231 | 0.0 | 4.20 Comm | 0.010063 | 0.010063 | 0.010063 | 0.0 | 4.13 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.19 Other | | 0.02938 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351138 -407.51259 -407.51259 -482.12583 -1291.0513 -283.22295 127.8968 -407.51259 0 1351200 -407.51314 -407.51314 0.028097532 0.19749962 1.017925 -1.131132 -407.51314 0 1351300 -407.51315 -407.51315 0.10235791 0.12740606 0.14304929 0.036618375 -407.51315 0 1351400 -407.51315 -407.51315 0.015123061 0.01134865 0.022646277 0.011374256 -407.51315 0 1351463 -407.51315 -407.51315 0.00049472986 0.00025755794 9.8292151e-05 0.0011283395 -407.51315 0 Loop time of 0.152322 on 1 procs for 325 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.512590777 -407.513145293 -407.513145293 Force two-norm initial, final = 1.14108 1.77699e-06 Force max component initial, final = 1.10789 9.67712e-07 Final line search alpha, max atom move = 1 9.67712e-07 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11917 | 0.11917 | 0.11917 | 0.0 | 78.24 Neigh | 0.0083551 | 0.0083551 | 0.0083551 | 0.0 | 5.49 Comm | 0.0062733 | 0.0062733 | 0.0062733 | 0.0 | 4.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.16 Other | | 0.01823 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1351463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351463 -407.39211 -407.39211 -588.12695 -1558.6746 -337.34029 131.63402 -407.39211 0 1351500 -407.39281 -407.39281 -4.2533971 -1.66919 -5.8316523 -5.2593488 -407.39281 0 1351600 -407.39281 -407.39281 0.33495296 0.44474297 0.030499161 0.52961674 -407.39281 0 1351700 -407.39281 -407.39281 -0.024259281 -0.19560499 0.19562416 -0.07279701 -407.39281 0 1351800 -407.39281 -407.39281 0.067261057 0.087632915 -0.034193155 0.14834341 -407.39281 0 1351898 -407.39281 -407.39281 -0.002502296 -0.0022580029 0.0027189748 -0.00796786 -407.39281 0 Loop time of 0.188118 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.392111622 -407.392814328 -407.392814328 Force two-norm initial, final = 1.37386 1.13569e-05 Force max component initial, final = 1.3371 6.8306e-06 Final line search alpha, max atom move = 1 6.8306e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14818 | 0.14818 | 0.14818 | 0.0 | 78.77 Neigh | 0.0094242 | 0.0094242 | 0.0094242 | 0.0 | 5.01 Comm | 0.007792 | 0.007792 | 0.007792 | 0.0 | 4.14 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.17 Other | | 0.02235 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351898 -407.27275 -407.27275 -471.62964 -1373.0276 -319.174 277.31266 -407.27275 0 1351900 -407.27322 -407.27322 -170.33205 -248.58275 -70.177544 -192.23585 -407.27322 0 1352000 -407.27371 -407.27371 -4.7265436 4.2462833 -18.917293 0.49137894 -407.27371 0 1352100 -407.27372 -407.27372 3.7833978 5.7913973 5.917161 -0.35836495 -407.27372 0 1352200 -407.27372 -407.27372 0.033921915 0.77945769 -1.4786723 0.80098035 -407.27372 0 1352300 -407.27372 -407.27372 0.007112546 0.091941228 -0.0045346995 -0.06606889 -407.27372 0 1352400 -407.27372 -407.27372 -0.012442119 0.0035609533 -0.056580999 0.015693689 -407.27372 0 1352500 -407.27372 -407.27372 -8.9466023e-05 -5.5173902e-06 8.6673269e-06 -0.000271548 -407.27372 0 1352600 -407.27372 -407.27372 2.9287331e-05 2.0256462e-05 3.6417964e-05 3.1187569e-05 -407.27372 0 1352659 -407.27372 -407.27372 -1.4786592e-08 8.9053599e-07 5.0225052e-07 -1.4371463e-06 -407.27372 0 Loop time of 0.34305 on 1 procs for 761 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.27274819 -407.273718857 -407.273718857 Force two-norm initial, final = 1.23572 1.52251e-09 Force max component initial, final = 1.17738 1.23163e-09 Final line search alpha, max atom move = 1 1.23163e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2706 | 0.2706 | 0.2706 | 0.0 | 78.88 Neigh | 0.015794 | 0.015794 | 0.015794 | 0.0 | 4.60 Comm | 0.014218 | 0.014218 | 0.014218 | 0.0 | 4.14 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.17 Other | | 0.04174 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352659 -407.16418 -407.16418 -240.17347 -970.08941 -232.97699 482.54601 -407.16418 0 1352700 -407.1655 -407.1655 -27.357297 -30.42798 -6.5351018 -45.10881 -407.1655 0 1352800 -407.16555 -407.16555 -0.98306933 -4.3142763 0.62416136 0.74090691 -407.16555 0 1352900 -407.16556 -407.16556 0.19994072 -0.4865063 0.46059153 0.62573694 -407.16556 0 1353000 -407.16556 -407.16556 0.00877843 0.019343417 -0.0033087575 0.010300631 -407.16556 0 1353100 -407.16556 -407.16556 0.00024728541 0.00016123968 0.0003670951 0.00021352143 -407.16556 0 1353200 -407.16556 -407.16556 8.4785696e-05 0.0001130415 9.0682148e-05 5.0633435e-05 -407.16556 0 1353300 -407.16556 -407.16556 6.9193992e-07 7.9137503e-07 -9.4955286e-08 1.3794e-06 -407.16556 0 1353400 -407.16556 -407.16556 -2.0105144e-09 -7.8281521e-09 5.0173612e-10 1.2948726e-09 -407.16556 0 1353482 -407.16556 -407.16556 2.0678833e-09 1.9144981e-09 3.6288846e-09 6.6026709e-10 -407.16556 0 Loop time of 0.386084 on 1 procs for 823 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.164181758 -407.165560403 -407.165560403 Force two-norm initial, final = 0.960236 4.4562e-12 Force max component initial, final = 0.83162 3.11028e-12 Final line search alpha, max atom move = 1 3.11028e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30717 | 0.30717 | 0.30717 | 0.0 | 79.56 Neigh | 0.015836 | 0.015836 | 0.015836 | 0.0 | 4.10 Comm | 0.015872 | 0.015872 | 0.015872 | 0.0 | 4.11 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.18 Other | | 0.04637 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 64 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353482 -407.06972 -407.06972 -80.893901 -676.02337 -161.5265 594.86817 -407.06972 0 1353500 -407.07119 -407.07119 78.275032 88.129647 52.936924 93.758524 -407.07119 0 1353600 -407.07142 -407.07142 10.012666 -1.4729799 18.971129 12.53985 -407.07142 0 1353700 -407.07142 -407.07142 -1.7036759 -1.0446573 -2.2630361 -1.8033343 -407.07142 0 1353800 -407.07142 -407.07142 0.018289641 0.010750089 0.035386761 0.0087320745 -407.07142 0 1353900 -407.07142 -407.07142 -2.750825e-06 0.00023032555 -0.0001745902 -6.3987828e-05 -407.07142 0 1354000 -407.07142 -407.07142 6.650481e-08 2.3228105e-08 1.1831105e-07 5.7975271e-08 -407.07142 0 1354087 -407.07142 -407.07142 3.5807378e-09 4.199263e-09 4.1389391e-09 2.4040114e-09 -407.07142 0 Loop time of 0.300786 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.069718175 -407.071416443 -407.071416443 Force two-norm initial, final = 0.800781 6.47827e-12 Force max component initial, final = 0.579466 3.60084e-12 Final line search alpha, max atom move = 1 3.60084e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23538 | 0.23538 | 0.23538 | 0.0 | 78.26 Neigh | 0.015413 | 0.015413 | 0.015413 | 0.0 | 5.12 Comm | 0.012524 | 0.012524 | 0.012524 | 0.0 | 4.16 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.19 Other | | 0.03678 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354087 -406.99099 -406.99099 4.2337891 -481.97285 -114.40988 609.0841 -406.99099 0 1354100 -406.99239 -406.99239 -48.109213 -88.896441 -4.5225664 -50.908631 -406.99239 0 1354200 -406.99264 -406.99264 7.1082475 13.221626 2.8253073 5.2778095 -406.99264 0 1354300 -406.99265 -406.99265 2.1471535 -0.078997404 2.7000254 3.8204324 -406.99265 0 1354400 -406.99265 -406.99265 -0.30458231 -0.50993706 -0.3280278 -0.075782076 -406.99265 0 1354500 -406.99265 -406.99265 -0.00086451013 -0.00052357559 -0.0011810277 -0.0008889271 -406.99265 0 1354600 -406.99265 -406.99265 1.926458e-06 1.305426e-06 2.3060297e-06 2.1679181e-06 -406.99265 0 1354700 -406.99265 -406.99265 -6.735144e-09 -4.0781691e-09 -1.9626478e-08 3.4992154e-09 -406.99265 0 1354721 -406.99265 -406.99265 -7.0065475e-08 -7.6415656e-08 -2.617942e-07 1.2801343e-07 -406.99265 0 Loop time of 0.278331 on 1 procs for 634 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.990987315 -406.992653679 -406.992653679 Force two-norm initial, final = 0.692367 2.60243e-10 Force max component initial, final = 0.522097 2.24413e-10 Final line search alpha, max atom move = 1 2.24413e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21891 | 0.21891 | 0.21891 | 0.0 | 78.65 Neigh | 0.015496 | 0.015496 | 0.015496 | 0.0 | 5.57 Comm | 0.011458 | 0.011458 | 0.011458 | 0.0 | 4.12 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.16 Other | | 0.03191 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354721 -406.92971 -406.92971 56.986681 -318.913 -73.998665 563.87171 -406.92971 0 1354800 -406.93109 -406.93109 3.8414912 8.9566598 -0.25856761 2.8263815 -406.93109 0 1354900 -406.93111 -406.93111 1.03186 0.27590997 1.1187252 1.7009447 -406.93111 0 1355000 -406.93111 -406.93111 0.28326989 0.10796357 0.13485369 0.60699242 -406.93111 0 1355100 -406.93111 -406.93111 -0.002903153 -0.001425914 -0.0061504596 -0.0011330853 -406.93111 0 1355121 -406.93111 -406.93111 0.019700312 0.038125094 0.019587595 0.0013882462 -406.93111 0 Loop time of 0.185909 on 1 procs for 400 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 = -406.92970701 -406.931109315 -406.931109315 Force two-norm initial, final = 0.578742 3.71158e-05 Force max component initial, final = 0.483379 3.26917e-05 Final line search alpha, max atom move = 1 3.26917e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1405 | 0.1405 | 0.1405 | 0.0 | 75.58 Neigh | 0.016847 | 0.016847 | 0.016847 | 0.0 | 9.06 Comm | 0.007869 | 0.007869 | 0.007869 | 0.0 | 4.23 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.15 Other | | 0.02036 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355121 -406.88712 -406.88712 77.308525 -185.20285 -42.517638 459.64606 -406.88712 0 1355200 -406.88805 -406.88805 -3.1816027 -2.9084642 1.8348309 -8.4711748 -406.88805 0 1355300 -406.88806 -406.88806 -1.00666 -3.9310523 0.94113821 -0.030065888 -406.88806 0 1355400 -406.88806 -406.88806 -0.63554857 -0.84173468 -0.99324818 -0.071662831 -406.88806 0 1355500 -406.88806 -406.88806 -0.095978303 -0.040636779 -0.014159272 -0.23313886 -406.88806 0 1355600 -406.88806 -406.88806 0.0010691305 0.0026790372 0.0035420043 -0.0030136499 -406.88806 0 1355700 -406.88806 -406.88806 4.727305e-06 -0.00032757481 0.00017102762 0.00017072911 -406.88806 0 1355800 -406.88806 -406.88806 9.9520226e-08 1.8339626e-06 -1.4417384e-06 -9.3663493e-08 -406.88806 0 1355900 -406.88806 -406.88806 7.0419148e-09 1.0449366e-08 2.3252604e-08 -1.2576225e-08 -406.88806 0 1355937 -406.88806 -406.88806 -4.4860192e-09 -2.1068546e-09 9.2805706e-10 -1.227926e-08 -406.88806 0 Loop time of 0.3625 on 1 procs for 816 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.88712037 -406.888064744 -406.888064744 Force two-norm initial, final = 0.44395 1.23544e-11 Force max component initial, final = 0.394075 1.05267e-11 Final line search alpha, max atom move = 1 1.05267e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28794 | 0.28794 | 0.28794 | 0.0 | 79.43 Neigh | 0.016722 | 0.016722 | 0.016722 | 0.0 | 4.61 Comm | 0.014697 | 0.014697 | 0.014697 | 0.0 | 4.05 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.17 Other | | 0.0424 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355937 -406.86243 -406.86243 63.876447 -90.298213 -19.506372 301.43393 -406.86243 0 1356000 -406.86284 -406.86284 -13.788988 -2.2286489 -30.469729 -8.6685854 -406.86284 0 1356100 -406.86286 -406.86286 -0.45151634 -0.42427481 -0.077862173 -0.85241203 -406.86286 0 1356200 -406.86286 -406.86286 1.732986 1.8912544 3.8234441 -0.51574043 -406.86286 0 1356300 -406.86286 -406.86286 0.50683263 0.55521469 0.54701919 0.41826402 -406.86286 0 1356400 -406.86286 -406.86286 -0.085228933 0.048024609 -0.047581714 -0.25612969 -406.86286 0 1356500 -406.86286 -406.86286 -0.09284252 -0.14895407 -0.079909851 -0.04966364 -406.86286 0 1356600 -406.86286 -406.86286 -0.023360847 -0.021882561 -0.0058379265 -0.042362054 -406.86286 0 1356623 -406.86286 -406.86286 0.0321375 0.026271483 0.062693316 0.0074477014 -406.86286 0 Loop time of 0.302222 on 1 procs for 686 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.862431675 -406.862856765 -406.862856765 Force two-norm initial, final = 0.282867 6.41984e-05 Force max component initial, final = 0.258461 5.37596e-05 Final line search alpha, max atom move = 1 5.37596e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23956 | 0.23956 | 0.23956 | 0.0 | 79.26 Neigh | 0.014571 | 0.014571 | 0.014571 | 0.0 | 4.82 Comm | 0.012225 | 0.012225 | 0.012225 | 0.0 | 4.05 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.17 Other | | 0.03525 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356623 -406.8536 -406.8536 28.541045 -27.325213 -4.9103912 117.85874 -406.8536 0 1356700 -406.85371 -406.85371 0.69365145 2.3627345 0.33027397 -0.61205413 -406.85371 0 1356800 -406.85371 -406.85371 1.2137938 4.1618587 0.39153058 -0.91200802 -406.85371 0 1356900 -406.85371 -406.85371 -0.51868343 0.033400408 -0.50058089 -1.0888698 -406.85371 0 1357000 -406.85371 -406.85371 0.04709333 -0.059871113 0.1520386 0.049112505 -406.85371 0 1357100 -406.85371 -406.85371 0.0220882 0.017654882 0.024023057 0.024586663 -406.85371 0 1357200 -406.85371 -406.85371 -8.2754377e-05 -0.00047624833 -2.342359e-05 0.00025140879 -406.85371 0 1357300 -406.85371 -406.85371 -1.487004e-06 -1.1620085e-06 -6.7774222e-07 -2.6212614e-06 -406.85371 0 1357400 -406.85371 -406.85371 -2.2467496e-08 -2.1427075e-08 1.717448e-08 -6.3149894e-08 -406.85371 0 1357467 -406.85371 -406.85371 3.5741441e-09 3.9039088e-09 1.3653242e-09 5.4531992e-09 -406.85371 0 Loop time of 0.364423 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.853602475 -406.853709079 -406.853709079 Force two-norm initial, final = 0.11195 8.10779e-12 Force max component initial, final = 0.101065 4.6761e-12 Final line search alpha, max atom move = 1 4.6761e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2986 | 0.2986 | 0.2986 | 0.0 | 81.94 Neigh | 0.0054376 | 0.0054376 | 0.0054376 | 0.0 | 1.49 Comm | 0.015169 | 0.015169 | 0.015169 | 0.0 | 4.16 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.18 Other | | 0.04444 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 1357467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357467 -406.8596 -406.8596 -17.280233 18.792263 4.0610002 -74.693962 -406.8596 0 1357500 -406.85967 -406.85967 3.138394 0.69206232 2.9097315 5.8133884 -406.85967 0 1357600 -406.85968 -406.85968 6.9970049 9.6769764 6.7744964 4.5395418 -406.85968 0 1357700 -406.85968 -406.85968 -0.0091438439 0.062975837 -0.0078265341 -0.082580834 -406.85968 0 1357714 -406.85968 -406.85968 -0.004162712 -0.055945157 0.012749399 0.030707622 -406.85968 0 Loop time of 0.111442 on 1 procs for 247 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.859603306 -406.859679385 -406.859679385 Force two-norm initial, final = 0.0747404 6.73654e-05 Force max component initial, final = 0.0640527 4.79734e-05 Final line search alpha, max atom move = 1 4.79734e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087063 | 0.087063 | 0.087063 | 0.0 | 78.12 Neigh | 0.0070508 | 0.0070508 | 0.0070508 | 0.0 | 6.33 Comm | 0.0044932 | 0.0044932 | 0.0044932 | 0.0 | 4.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.04 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.17 Other | | 0.0126 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357714 -406.88108 -406.88108 -54.060114 76.264312 17.642214 -256.08687 -406.88108 0 1357800 -406.88141 -406.88141 11.037758 7.8718137 3.4060398 21.83542 -406.88141 0 1357900 -406.88141 -406.88141 -0.28553297 0.36543662 0.01363217 -1.2356677 -406.88141 0 1358000 -406.88141 -406.88141 -0.16800074 -1.0342269 -0.18307664 0.71330132 -406.88141 0 1358100 -406.88141 -406.88141 0.066427207 -0.018243994 0.29988877 -0.082363156 -406.88141 0 1358200 -406.88141 -406.88141 -0.010841559 -0.0088263533 -0.034210095 0.01051177 -406.88141 0 1358300 -406.88141 -406.88141 -0.0013688905 0.00023083157 -0.001811936 -0.0025255671 -406.88141 0 1358304 -406.88141 -406.88141 0.0035780027 0.0036402971 0.0022938434 0.0047998675 -406.88141 0 Loop time of 0.270443 on 1 procs for 590 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.881084082 -406.881410924 -406.881410924 Force two-norm initial, final = 0.240433 6.95689e-06 Force max component initial, final = 0.219599 4.11609e-06 Final line search alpha, max atom move = 1 4.11609e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21868 | 0.21868 | 0.21868 | 0.0 | 80.86 Neigh | 0.0078788 | 0.0078788 | 0.0078788 | 0.0 | 2.91 Comm | 0.01068 | 0.01068 | 0.01068 | 0.0 | 3.95 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.19 Other | | 0.0326 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1358304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358304 -406.91982 -406.91982 -70.792231 161.55508 40.540931 -414.47271 -406.91982 0 1358400 -406.92062 -406.92062 0.83517331 0.75115189 1.3787483 0.37561971 -406.92062 0 1358500 -406.92063 -406.92063 -2.5572277 -4.7766412 -0.69968263 -2.1953594 -406.92063 0 1358600 -406.92063 -406.92063 -0.29933568 -0.29374791 -0.33277669 -0.27148244 -406.92063 0 1358700 -406.92063 -406.92063 -0.071300861 -0.061902939 -0.088331889 -0.063667756 -406.92063 0 1358800 -406.92063 -406.92063 -0.0037103378 -0.0032761393 0.0014838465 -0.0093387207 -406.92063 0 1358900 -406.92063 -406.92063 -0.0027961051 -0.0069752452 -4.6428025e-05 -0.0013666421 -406.92063 0 1359000 -406.92063 -406.92063 -3.9372266e-05 3.5264073e-05 -3.1439525e-05 -0.00012194135 -406.92063 0 1359100 -406.92063 -406.92063 -7.8983021e-08 9.3826825e-08 -2.4786615e-07 -8.2909739e-08 -406.92063 0 1359200 -406.92063 -406.92063 -5.1459298e-09 -8.88114e-11 -5.1555515e-09 -1.0193427e-08 -406.92063 0 1359202 -406.92063 -406.92063 -7.5212108e-10 -6.1923753e-10 -4.3701144e-09 2.7329887e-09 -406.92063 0 Loop time of 0.410124 on 1 procs for 898 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.919816368 -406.920627379 -406.920627379 Force two-norm initial, final = 0.398868 6.33272e-12 Force max component initial, final = 0.355392 3.74683e-12 Final line search alpha, max atom move = 1 3.74683e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3281 | 0.3281 | 0.3281 | 0.0 | 80.00 Neigh | 0.015909 | 0.015909 | 0.015909 | 0.0 | 3.88 Comm | 0.016562 | 0.016562 | 0.016562 | 0.0 | 4.04 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.04 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.17 Other | | 0.04869 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359202 -406.9771 -406.9771 -57.463564 282.84484 70.420334 -525.65587 -406.9771 0 1359300 -406.97836 -406.97836 4.7449866 20.935806 -6.9246611 0.22381443 -406.97836 0 1359400 -406.97837 -406.97837 0.046208434 0.17748653 0.12935178 -0.16821302 -406.97837 0 1359500 -406.97837 -406.97837 -0.11112756 -0.041866142 -0.11813648 -0.17338006 -406.97837 0 1359600 -406.97837 -406.97837 -0.0015752705 0.0036196793 -0.0055952726 -0.0027502184 -406.97837 0 1359700 -406.97837 -406.97837 -8.4610818e-06 -7.788718e-05 3.6880473e-06 4.8815887e-05 -406.97837 0 1359800 -406.97837 -406.97837 7.8078048e-08 3.387758e-07 -1.0598116e-06 9.5526991e-07 -406.97837 0 1359900 -406.97837 -406.97837 1.0183503e-09 -3.538113e-08 1.0261503e-09 3.7410031e-08 -406.97837 0 1359986 -406.97837 -406.97837 7.420089e-10 -4.0544571e-09 3.9894691e-10 5.8815368e-09 -406.97837 0 Loop time of 0.354383 on 1 procs for 784 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.977095609 -406.978374823 -406.978374823 Force two-norm initial, final = 0.53378 7.42648e-12 Force max component initial, final = 0.450679 5.04323e-12 Final line search alpha, max atom move = 1 5.04323e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28328 | 0.28328 | 0.28328 | 0.0 | 79.94 Neigh | 0.014626 | 0.014626 | 0.014626 | 0.0 | 4.13 Comm | 0.014333 | 0.014333 | 0.014333 | 0.0 | 4.04 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.18 Other | | 0.04142 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 59 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 : 1359986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359986 -407.05218 -407.05218 -9.7216639 438.31554 109.14867 -576.6292 -407.05218 0 1360000 -407.05353 -407.05353 77.967136 65.725689 85.915207 82.26051 -407.05353 0 1360100 -407.05374 -407.05374 -11.89973 -24.756082 -4.4455959 -6.4975113 -407.05374 0 1360200 -407.05376 -407.05376 -0.057227916 -0.5250116 0.37287658 -0.019548729 -407.05376 0 1360300 -407.05376 -407.05376 -0.021150715 -0.12042451 -0.038026092 0.094998458 -407.05376 0 1360400 -407.05376 -407.05376 -0.020700529 0.071387343 0.025074624 -0.15856355 -407.05376 0 1360500 -407.05376 -407.05376 -0.00015322586 -0.0013333798 0.00096418655 -9.0484353e-05 -407.05376 0 1360576 -407.05376 -407.05376 4.8381899e-06 -1.7819341e-05 1.1315183e-06 3.1202392e-05 -407.05376 0 Loop time of 0.278695 on 1 procs for 590 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.052182971 -407.053756154 -407.053756154 Force two-norm initial, final = 0.646288 3.14512e-08 Force max component initial, final = 0.494325 2.6754e-08 Final line search alpha, max atom move = 1 2.6754e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21856 | 0.21856 | 0.21856 | 0.0 | 78.42 Neigh | 0.015806 | 0.015806 | 0.015806 | 0.0 | 5.67 Comm | 0.011289 | 0.011289 | 0.011289 | 0.0 | 4.05 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.16 Other | | 0.03251 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360576 -407.14321 -407.14321 70.70705 630.80252 155.54475 -574.22612 -407.14321 0 1360600 -407.14468 -407.14468 -5.1742411 -24.795994 38.2861 -29.01283 -407.14468 0 1360700 -407.14485 -407.14485 -4.9719353 -3.1188518 -5.1747385 -6.6222156 -407.14485 0 1360800 -407.14485 -407.14485 0.17213441 0.73390806 -0.040599347 -0.17690547 -407.14485 0 1360900 -407.14485 -407.14485 -0.067741873 0.2361441 -0.2132031 -0.22616662 -407.14485 0 1361000 -407.14485 -407.14485 0.066795394 0.14799654 -0.044717405 0.097107044 -407.14485 0 1361100 -407.14485 -407.14485 0.00073208228 -0.0042420011 0.0059070615 0.00053118646 -407.14485 0 1361200 -407.14485 -407.14485 0.0013236082 0.0047506452 0.0031756574 -0.003955478 -407.14485 0 1361300 -407.14485 -407.14485 -5.3150178e-06 -0.0011193598 0.0004055567 0.00069785803 -407.14485 0 1361400 -407.14485 -407.14485 8.1120184e-10 -5.2661583e-09 -2.7066537e-08 3.4766301e-08 -407.14485 0 1361500 -407.14485 -407.14485 -4.4152855e-09 1.7167265e-09 -4.9528804e-09 -1.0009703e-08 -407.14485 0 1361511 -407.14485 -407.14485 -1.1146758e-09 -2.1495507e-10 -1.2783883e-10 -3.0012335e-09 -407.14485 0 Loop time of 0.431635 on 1 procs for 935 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.14320938 -407.144854799 -407.144854799 Force two-norm initial, final = 0.75884 3.49528e-12 Force max component initial, final = 0.54072 2.57336e-12 Final line search alpha, max atom move = 1 2.57336e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3455 | 0.3455 | 0.3455 | 0.0 | 80.04 Neigh | 0.01637 | 0.01637 | 0.01637 | 0.0 | 3.79 Comm | 0.017342 | 0.017342 | 0.017342 | 0.0 | 4.02 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.04 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.17 Other | | 0.05153 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361511 -407.24899 -407.24899 199.1209 890.79429 216.45615 -509.88773 -407.24899 0 1361600 -407.25043 -407.25043 -8.1949611 -21.571004 -13.557087 10.543207 -407.25043 0 1361700 -407.25044 -407.25044 1.1222383 1.3734614 1.1492772 0.84397614 -407.25044 0 1361800 -407.25044 -407.25044 0.36607445 0.95120035 0.21910884 -0.072085829 -407.25044 0 1361900 -407.25044 -407.25044 -2.7766475 -1.1255447 -3.1786862 -4.0257116 -407.25044 0 1361947 -407.25044 -407.25044 -0.0080708257 0.0032654994 0.0058430962 -0.033321073 -407.25044 0 Loop time of 0.196761 on 1 procs for 436 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.248985269 -407.250439814 -407.250439814 Force two-norm initial, final = 0.909551 3.76849e-05 Force max component initial, final = 0.763558 2.8573e-05 Final line search alpha, max atom move = 1 2.8573e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14998 | 0.14998 | 0.14998 | 0.0 | 76.22 Neigh | 0.015497 | 0.015497 | 0.015497 | 0.0 | 7.88 Comm | 0.0083432 | 0.0083432 | 0.0083432 | 0.0 | 4.24 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.17 Other | | 0.02254 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361947 -407.36705 -407.36705 410.55214 1290.414 300.73767 -359.49524 -407.36705 0 1362000 -407.3681 -407.3681 -61.519464 -113.30311 -55.299286 -15.956 -407.3681 0 1362100 -407.36812 -407.36812 -2.9546387 -6.7746344 1.4131587 -3.5024404 -407.36812 0 1362200 -407.36812 -407.36812 0.88967411 1.6504248 3.0023183 -1.9837207 -407.36812 0 1362300 -407.36812 -407.36812 0.061090353 0.51295451 1.0478796 -1.3775631 -407.36812 0 1362400 -407.36812 -407.36812 -0.047502889 -0.071845624 0.039660031 -0.11032308 -407.36812 0 1362500 -407.36812 -407.36812 -0.028295241 0.015554211 -0.083132663 -0.017307272 -407.36812 0 1362600 -407.36812 -407.36812 -0.0097492283 -0.026239838 0.00029618482 -0.0033040314 -407.36812 0 1362700 -407.36812 -407.36812 -0.00090835785 -0.00085999393 -0.00085249379 -0.0010125858 -407.36812 0 1362800 -407.36812 -407.36812 3.3850085e-07 4.6080133e-07 9.6226017e-07 -4.0755897e-07 -407.36812 0 1362847 -407.36812 -407.36812 1.6717081e-07 2.1954278e-06 9.3700251e-07 -2.6309179e-06 -407.36812 0 Loop time of 0.381833 on 1 procs for 900 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.367045355 -407.368122733 -407.368122733 Force two-norm initial, final = 1.18123 3.05657e-09 Force max component initial, final = 1.10617 2.25658e-09 Final line search alpha, max atom move = 1 2.25658e-09 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30776 | 0.30776 | 0.30776 | 0.0 | 80.60 Neigh | 0.010966 | 0.010966 | 0.010966 | 0.0 | 2.87 Comm | 0.015685 | 0.015685 | 0.015685 | 0.0 | 4.11 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.18 Other | | 0.04661 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362847 -407.48939 -407.48939 549.21853 1548.556 337.86898 -238.76933 -407.48939 0 1362900 -407.49021 -407.49021 1.1842788 -6.0202988 -7.6000454 17.173181 -407.49021 0 1363000 -407.49022 -407.49022 -0.54076273 -0.49272997 -0.91426887 -0.21528934 -407.49022 0 1363100 -407.49022 -407.49022 -0.25077166 -0.59707953 -1.5047469 1.3495114 -407.49022 0 1363194 -407.49022 -407.49022 -0.02256758 -0.022198314 -0.015492228 -0.0300122 -407.49022 0 Loop time of 0.159413 on 1 procs for 347 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.489388717 -407.490218861 -407.490218861 Force two-norm initial, final = 1.37582 4.8632e-05 Force max component initial, final = 1.32777 2.57511e-05 Final line search alpha, max atom move = 1 2.57511e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11988 | 0.11988 | 0.11988 | 0.0 | 75.20 Neigh | 0.0142 | 0.0142 | 0.0142 | 0.0 | 8.91 Comm | 0.0068469 | 0.0068469 | 0.0068469 | 0.0 | 4.30 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.03 Modify | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.17 Other | | 0.01818 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363194 -407.59941 -407.59941 477.00199 1383.0937 288.85295 -240.94072 -407.59941 0 1363200 -407.59994 -407.59994 -212.51107 -393.05036 -201.67542 -42.807436 -407.59994 0 1363300 -407.60014 -407.60014 -2.040936 -0.99638093 -2.099079 -3.0273482 -407.60014 0 1363400 -407.60014 -407.60014 -0.79090543 -0.27453812 -0.77999601 -1.3181822 -407.60014 0 1363500 -407.60014 -407.60014 0.17231022 0.16189375 0.25289121 0.10214571 -407.60014 0 1363600 -407.60014 -407.60014 0.00025728228 0.030257662 0.0071281711 -0.036613986 -407.60014 0 1363649 -407.60014 -407.60014 -0.0035032165 0.0013108491 -0.00063514165 -0.011185357 -407.60014 0 Loop time of 0.205115 on 1 procs for 455 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.599406598 -407.600140727 -407.600140727 Force two-norm initial, final = 1.23103 9.69675e-06 Force max component initial, final = 1.18633 9.6002e-06 Final line search alpha, max atom move = 1 9.6002e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15705 | 0.15705 | 0.15705 | 0.0 | 76.57 Neigh | 0.015778 | 0.015778 | 0.015778 | 0.0 | 7.69 Comm | 0.0085773 | 0.0085773 | 0.0085773 | 0.0 | 4.18 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.16 Other | | 0.02331 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 64 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363649 -407.68441 -407.68441 242.03405 779.15877 282.66336 -335.71998 -407.68441 0 1363700 -407.68515 -407.68515 -9.1399554 -35.190913 5.3381857 2.432861 -407.68515 0 1363800 -407.68517 -407.68517 -7.7725968 -6.4090411 -10.239725 -6.6690246 -407.68517 0 1363900 -407.68518 -407.68518 -0.12374357 -0.068274614 -0.078696461 -0.22425963 -407.68518 0 1364000 -407.68518 -407.68518 -0.018621068 -0.019463909 -0.038128293 0.0017289965 -407.68518 0 1364100 -407.68518 -407.68518 -1.7293726e-05 0.00011335503 0.00085546457 -0.0010207008 -407.68518 0 1364200 -407.68518 -407.68518 -8.697534e-06 -3.5336776e-05 -1.4797583e-05 2.4041756e-05 -407.68518 0 1364203 -407.68518 -407.68518 1.1272358e-06 5.9261629e-06 -4.8707921e-06 2.3263366e-06 -407.68518 0 Loop time of 0.248571 on 1 procs for 554 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.684405024 -407.685175874 -407.685175874 Force two-norm initial, final = 0.772542 7.3668e-09 Force max component initial, final = 0.668531 5.08333e-09 Final line search alpha, max atom move = 1 5.08333e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19543 | 0.19543 | 0.19543 | 0.0 | 78.62 Neigh | 0.013159 | 0.013159 | 0.013159 | 0.0 | 5.29 Comm | 0.010297 | 0.010297 | 0.010297 | 0.0 | 4.14 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.05 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.17 Other | | 0.02913 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364203 -407.75309 -407.75309 -90.069608 -110.33442 358.05973 -517.93414 -407.75309 0 1364300 -407.75466 -407.75466 0.10112503 1.9179063 -5.0579239 3.4433927 -407.75466 0 1364400 -407.75467 -407.75467 -0.17506802 4.9051103 -4.9587097 -0.47160473 -407.75467 0 1364500 -407.75467 -407.75467 1.2719057 1.1762716 1.6970903 0.94235529 -407.75467 0 1364600 -407.75467 -407.75467 -0.00091351345 0.036511673 -0.065316615 0.026064401 -407.75467 0 1364700 -407.75467 -407.75467 0.00072799071 -0.00097910026 0.0015394852 0.0016235872 -407.75467 0 1364800 -407.75467 -407.75467 0.00015576963 -0.0013388936 0.0030553508 -0.0012491483 -407.75467 0 1364900 -407.75467 -407.75467 0.00010706983 0.00018368358 3.2109086e-05 0.00010541683 -407.75467 0 1364971 -407.75467 -407.75467 -2.8958339e-08 4.6083981e-08 -2.1117593e-07 7.8216934e-08 -407.75467 0 Loop time of 0.344273 on 1 procs for 768 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.753085263 -407.754668358 -407.754668358 Force two-norm initial, final = 0.566361 2.07173e-10 Force max component initial, final = 0.444463 1.81153e-10 Final line search alpha, max atom move = 1 1.81153e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26954 | 0.26954 | 0.26954 | 0.0 | 78.29 Neigh | 0.019377 | 0.019377 | 0.019377 | 0.0 | 5.63 Comm | 0.014396 | 0.014396 | 0.014396 | 0.0 | 4.18 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.16 Other | | 0.0403 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364971 -407.81786 -407.81786 -377.31235 -893.67924 438.31148 -676.56928 -407.81786 0 1365000 -407.82021 -407.82021 36.543865 3.8141117 13.085843 92.731641 -407.82021 0 1365100 -407.82049 -407.82049 24.455195 22.502569 25.590157 25.27286 -407.82049 0 1365200 -407.82051 -407.82051 -0.37424454 -0.23492177 -1.2406587 0.35284681 -407.82051 0 1365300 -407.82051 -407.82051 0.2626438 -0.12927803 0.73719143 0.180018 -407.82051 0 1365400 -407.82051 -407.82051 -0.0015543869 -0.0018939249 -0.0027264345 -4.2801165e-05 -407.82051 0 1365500 -407.82051 -407.82051 -4.8125653e-05 -5.0610288e-06 -0.00012439959 -1.4916344e-05 -407.82051 0 1365600 -407.82051 -407.82051 7.1200812e-09 -3.5309433e-07 1.525012e-07 2.2195337e-07 -407.82051 0 1365700 -407.82051 -407.82051 6.579765e-09 1.6109331e-08 -1.1861093e-09 4.8160734e-09 -407.82051 0 1365742 -407.82051 -407.82051 6.4099008e-10 1.4501508e-09 3.8697874e-10 8.5840686e-11 -407.82051 0 Loop time of 0.361901 on 1 procs for 771 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.817856593 -407.820508313 -407.820508313 Force two-norm initial, final = 1.04803 2.73483e-12 Force max component initial, final = 0.766829 1.24464e-12 Final line search alpha, max atom move = 1 1.24464e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27736 | 0.27736 | 0.27736 | 0.0 | 76.64 Neigh | 0.026345 | 0.026345 | 0.026345 | 0.0 | 7.28 Comm | 0.01528 | 0.01528 | 0.01528 | 0.0 | 4.22 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.20 Other | | 0.04207 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 107 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365742 -407.87176 -407.87176 -451.9699 -1263.489 520.95354 -613.3742 -407.87176 0 1365800 -407.87406 -407.87406 -24.732689 -65.343447 46.553774 -55.408393 -407.87406 0 1365900 -407.87412 -407.87412 -0.55693283 2.4973905 -4.1344727 -0.033716309 -407.87412 0 1366000 -407.87412 -407.87412 -1.3963908 -2.4604917 0.22226543 -1.9509463 -407.87412 0 1366100 -407.87412 -407.87412 -0.001964174 -0.0043597365 -0.0020930708 0.00056028516 -407.87412 0 1366200 -407.87412 -407.87412 0.041939073 0.0095892912 0.070262291 0.045965636 -407.87412 0 1366300 -407.87412 -407.87412 -0.018931579 -0.019972054 -0.064118492 0.027295808 -407.87412 0 1366400 -407.87412 -407.87412 -0.0050309335 0.0081978082 -0.011770303 -0.011520305 -407.87412 0 1366420 -407.87412 -407.87412 -0.013092294 0.038245995 -0.095075451 0.017552575 -407.87412 0 Loop time of 0.309682 on 1 procs for 678 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.871764031 -407.87411978 -407.87411978 Force two-norm initial, final = 1.295 9.38726e-05 Force max component initial, final = 1.08384 8.14817e-05 Final line search alpha, max atom move = 1 8.14817e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23809 | 0.23809 | 0.23809 | 0.0 | 76.88 Neigh | 0.02159 | 0.02159 | 0.02159 | 0.0 | 6.97 Comm | 0.01316 | 0.01316 | 0.01316 | 0.0 | 4.25 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.17 Other | | 0.03622 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366420 -407.90056 -407.90056 -261.37424 -1140.2212 638.49694 -282.39845 -407.90056 0 1366500 -407.9018 -407.9018 -2.6608585 -6.0915978 -22.823353 20.932375 -407.9018 0 1366600 -407.90182 -407.90182 4.1566695 3.0674376 2.6200061 6.7825647 -407.90182 0 1366700 -407.90182 -407.90182 -0.14056492 0.1844011 -0.90919573 0.30309988 -407.90182 0 1366800 -407.90182 -407.90182 0.0005923043 -0.24552259 0.56377178 -0.31647228 -407.90182 0 1366900 -407.90182 -407.90182 0.043471559 0.26467506 0.026158867 -0.16041925 -407.90182 0 1367000 -407.90182 -407.90182 0.12306723 0.14429044 -0.066435281 0.29134652 -407.90182 0 1367100 -407.90182 -407.90182 0.083298151 0.0056886612 0.11030909 0.13389671 -407.90182 0 1367200 -407.90182 -407.90182 -0.0054305415 -0.0013847742 -0.0027218078 -0.012185043 -407.90182 0 1367300 -407.90182 -407.90182 1.9657441e-05 1.8585661e-05 1.9038258e-05 2.1348404e-05 -407.90182 0 1367400 -407.90182 -407.90182 -2.8242303e-08 8.4368355e-09 -4.747843e-08 -4.5685316e-08 -407.90182 0 1367500 -407.90182 -407.90182 -1.309943e-08 2.7353598e-09 -1.9006392e-08 -2.3027259e-08 -407.90182 0 1367600 -407.90182 -407.90182 -4.8197495e-09 -4.3512748e-09 7.0697128e-10 -1.0814945e-08 -407.90182 0 1367651 -407.90182 -407.90182 7.6148641e-09 9.4118791e-09 3.6543034e-09 9.7784097e-09 -407.90182 0 Loop time of 0.518077 on 1 procs for 1231 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.900560497 -407.901816921 -407.901816921 Force two-norm initial, final = 1.15114 1.20761e-11 Force max component initial, final = 0.977813 8.38477e-12 Final line search alpha, max atom move = 1 8.38477e-12 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41991 | 0.41991 | 0.41991 | 0.0 | 81.05 Neigh | 0.011056 | 0.011056 | 0.011056 | 0.0 | 2.13 Comm | 0.021147 | 0.021147 | 0.021147 | 0.0 | 4.08 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.18 Other | | 0.06485 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367651 -407.8985 -407.8985 82.57658 -667.47071 755.83957 159.36088 -407.8985 0 1367700 -407.89925 -407.89925 -7.2464809 -1.4844036 -33.276841 13.021802 -407.89925 0 1367800 -407.89927 -407.89927 1.567991 2.4431713 0.90774519 1.3530565 -407.89927 0 1367900 -407.89927 -407.89927 -0.66630135 -0.58553869 -0.79063348 -0.62273188 -407.89927 0 1368000 -407.89927 -407.89927 -0.28224048 -0.23570252 -0.14993866 -0.46108025 -407.89927 0 1368100 -407.89927 -407.89927 0.0019225822 0.0018060507 0.0021770961 0.0017845998 -407.89927 0 1368200 -407.89927 -407.89927 -4.5453939e-07 8.8694381e-07 -5.901893e-07 -1.6603727e-06 -407.89927 0 1368300 -407.89927 -407.89927 -1.9912688e-08 -2.2826955e-07 -8.1332181e-08 2.4986366e-07 -407.89927 0 1368364 -407.89927 -407.89927 1.0416184e-08 1.9466182e-08 -2.0281143e-09 1.3810486e-08 -407.89927 0 Loop time of 0.304682 on 1 procs for 713 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.898504449 -407.899272133 -407.899272133 Force two-norm initial, final = 0.879454 2.08866e-11 Force max component initial, final = 0.648083 1.67019e-11 Final line search alpha, max atom move = 1 1.67019e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23962 | 0.23962 | 0.23962 | 0.0 | 78.65 Neigh | 0.010295 | 0.010295 | 0.010295 | 0.0 | 3.38 Comm | 0.013273 | 0.013273 | 0.013273 | 0.0 | 4.36 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.04 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.19 Other | | 0.04081 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368364 -407.95091 -407.95091 -509.79974 -251.34749 -636.7671 -641.28462 -407.95091 0 1368400 -407.95269 -407.95269 -59.939574 -93.831346 -86.74083 0.75345388 -407.95269 0 1368500 -407.95283 -407.95283 4.7180951 7.0990556 1.0941595 5.9610703 -407.95283 0 1368600 -407.95283 -407.95283 0.45529779 0.15198528 0.88903874 0.32486937 -407.95283 0 1368700 -407.95283 -407.95283 0.34453432 0.55026308 -0.44651076 0.92985064 -407.95283 0 1368800 -407.95283 -407.95283 0.051557104 -0.047236661 0.14227398 0.059633994 -407.95283 0 1368900 -407.95283 -407.95283 -0.031067684 -0.061301989 0.011227114 -0.043128179 -407.95283 0 1369000 -407.95283 -407.95283 0.0051033517 -0.0063326059 0.023560268 -0.0019176074 -407.95283 0 1369100 -407.95283 -407.95283 -0.016708066 -0.01742087 -0.031177584 -0.0015257426 -407.95283 0 1369200 -407.95283 -407.95283 -0.00054859617 -0.00022988702 -0.00045687488 -0.00095902662 -407.95283 0 1369232 -407.95283 -407.95283 -3.2995765e-05 -2.9761806e-05 -4.0357121e-05 -2.8868367e-05 -407.95283 0 Loop time of 0.385204 on 1 procs for 868 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.950905704 -407.952830235 -407.952830235 Force two-norm initial, final = 0.822457 5.0415e-08 Force max component initial, final = 0.549902 3.46029e-08 Final line search alpha, max atom move = 1 3.46029e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29715 | 0.29715 | 0.29715 | 0.0 | 77.14 Neigh | 0.019081 | 0.019081 | 0.019081 | 0.0 | 4.95 Comm | 0.017057 | 0.017057 | 0.017057 | 0.0 | 4.43 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.04 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.19 Other | | 0.05102 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369232 -407.92781 -407.92781 363.14079 -244.82454 873.23124 461.01567 -407.92781 0 1369300 -407.92928 -407.92928 -7.0809267 -18.846578 -2.4013729 0.0051704856 -407.92928 0 1369400 -407.92931 -407.92931 -3.4497588 -5.3275309 -9.5270316 4.5052862 -407.92931 0 1369500 -407.92931 -407.92931 0.23107839 0.23033134 0.14508552 0.31781831 -407.92931 0 1369600 -407.92931 -407.92931 -0.0014053205 -0.0061284169 -0.0016466698 0.0035591251 -407.92931 0 1369700 -407.92931 -407.92931 -0.0018141195 -0.011184479 0.001730126 0.004011994 -407.92931 0 1369800 -407.92931 -407.92931 -1.5118714e-05 -2.9346465e-05 -7.7473592e-06 -8.2623168e-06 -407.92931 0 1369900 -407.92931 -407.92931 -9.5413162e-05 -7.250986e-05 -0.00011425373 -9.9475896e-05 -407.92931 0 1369935 -407.92931 -407.92931 1.3669017e-07 5.3410732e-08 6.1879511e-07 -2.6213532e-07 -407.92931 0 Loop time of 0.301565 on 1 procs for 703 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.92780754 -407.929311892 -407.929311892 Force two-norm initial, final = 0.885094 1.59583e-09 Force max component initial, final = 0.748546 5.30303e-10 Final line search alpha, max atom move = 1 5.30303e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23668 | 0.23668 | 0.23668 | 0.0 | 78.48 Neigh | 0.011177 | 0.011177 | 0.011177 | 0.0 | 3.71 Comm | 0.013129 | 0.013129 | 0.013129 | 0.0 | 4.35 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.04 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.19 Other | | 0.03988 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369935 -407.88114 -407.88114 554.76578 17.436417 953.45783 693.40308 -407.88114 0 1370000 -407.88362 -407.88362 17.970711 5.6431335 29.158152 19.110846 -407.88362 0 1370100 -407.88368 -407.88368 2.1609228 0.78151439 2.1541766 3.5470773 -407.88368 0 1370200 -407.88369 -407.88369 0.16477484 -0.63483947 0.76213594 0.36702807 -407.88369 0 1370300 -407.88369 -407.88369 0.012743686 -0.067384125 0.072192702 0.033422482 -407.88369 0 1370400 -407.88369 -407.88369 0.0015998163 0.0014818273 0.0027714967 0.00054612494 -407.88369 0 1370484 -407.88369 -407.88369 7.4011457e-05 1.599191e-05 0.00022481432 -1.8771859e-05 -407.88369 0 Loop time of 0.253334 on 1 procs for 549 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.881143137 -407.883685377 -407.883685377 Force two-norm initial, final = 1.03118 6.91587e-07 Force max component initial, final = 0.817518 1.92747e-07 Final line search alpha, max atom move = 1 1.92747e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19597 | 0.19597 | 0.19597 | 0.0 | 77.36 Neigh | 0.013333 | 0.013333 | 0.013333 | 0.0 | 5.26 Comm | 0.011096 | 0.011096 | 0.011096 | 0.0 | 4.38 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.19 Other | | 0.03237 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370484 -407.8202 -407.8202 539.68994 -24.658973 912.27009 731.45872 -407.8202 0 1370500 -407.82258 -407.82258 6.9961425 12.882117 -12.456284 20.562594 -407.82258 0 1370600 -407.82293 -407.82293 7.8274671 16.107003 12.056512 -4.6811143 -407.82293 0 1370700 -407.82294 -407.82294 -0.34134401 0.692855 -0.61278952 -1.1040975 -407.82294 0 1370800 -407.82294 -407.82294 -0.0092125823 0.097026684 -0.035531526 -0.089132905 -407.82294 0 1370869 -407.82294 -407.82294 0.0019253353 0.0030546201 0.0017996278 0.000921758 -407.82294 0 Loop time of 0.173917 on 1 procs for 385 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.820199614 -407.822939469 -407.822939469 Force two-norm initial, final = 1.02413 8.75724e-06 Force max component initial, final = 0.782494 2.62174e-06 Final line search alpha, max atom move = 1 2.62174e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12731 | 0.12731 | 0.12731 | 0.0 | 73.20 Neigh | 0.018208 | 0.018208 | 0.018208 | 0.0 | 10.47 Comm | 0.0078411 | 0.0078411 | 0.0078411 | 0.0 | 4.51 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.04 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.16 Other | | 0.02021 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370869 -407.75484 -407.75484 349.96923 -254.82199 722.25504 582.47465 -407.75484 0 1370900 -407.75664 -407.75664 -55.24278 -62.403059 -64.429548 -38.895734 -407.75664 0 1371000 -407.75674 -407.75674 -2.9651143 5.6268132 -13.637672 -0.88448424 -407.75674 0 1371100 -407.75675 -407.75675 -1.4765815 -12.822897 4.7261155 3.6670375 -407.75675 0 1371200 -407.75675 -407.75675 0.051576047 0.010616664 0.3047879 -0.16067643 -407.75675 0 1371275 -407.75675 -407.75675 -0.0051741245 0.10379549 -0.071755167 -0.047562698 -407.75675 0 Loop time of 0.189381 on 1 procs for 406 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.754844959 -407.756746095 -407.756746095 Force two-norm initial, final = 0.841864 0.000116141 Force max component initial, final = 0.619748 8.9116e-05 Final line search alpha, max atom move = 1 8.9116e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13877 | 0.13877 | 0.13877 | 0.0 | 73.28 Neigh | 0.019204 | 0.019204 | 0.019204 | 0.0 | 10.14 Comm | 0.0085235 | 0.0085235 | 0.0085235 | 0.0 | 4.50 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.17 Other | | 0.02249 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371275 -407.69611 -407.69611 69.633431 -503.87654 387.50712 325.26972 -407.69611 0 1371300 -407.69679 -407.69679 -15.9668 -30.72385 21.854783 -39.031334 -407.69679 0 1371400 -407.69688 -407.69688 -0.45338869 -0.53925807 -2.1655049 1.3445969 -407.69688 0 1371500 -407.69688 -407.69688 0.74451902 1.0410959 0.23430839 0.9581528 -407.69688 0 1371600 -407.69688 -407.69688 0.077120634 -0.29075398 0.26552488 0.256591 -407.69688 0 1371700 -407.69688 -407.69688 0.0010821649 0.0065229499 -0.0088751344 0.0055986791 -407.69688 0 1371768 -407.69688 -407.69688 0.00069138533 0.00099508897 0.00024206018 0.00083700685 -407.69688 0 Loop time of 0.219436 on 1 procs for 493 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.696106526 -407.696880469 -407.696880469 Force two-norm initial, final = 0.620541 1.14002e-06 Force max component initial, final = 0.432485 8.54475e-07 Final line search alpha, max atom move = 1 8.54475e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16595 | 0.16595 | 0.16595 | 0.0 | 75.62 Neigh | 0.016663 | 0.016663 | 0.016663 | 0.0 | 7.59 Comm | 0.0097015 | 0.0097015 | 0.0097015 | 0.0 | 4.42 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.17 Other | | 0.02667 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371768 -407.65082 -407.65082 -124.39412 -575.76929 78.900871 123.68605 -407.65082 0 1371800 -407.65097 -407.65097 -3.9164178 -20.32651 3.1523447 5.4249114 -407.65097 0 1371900 -407.65098 -407.65098 -0.37164182 -0.48342405 -0.36241408 -0.26908732 -407.65098 0 1372000 -407.65098 -407.65098 0.014065708 0.7295626 -0.051091473 -0.63627401 -407.65098 0 1372100 -407.65098 -407.65098 -0.15656328 -0.20745753 -0.090962185 -0.17127013 -407.65098 0 1372200 -407.65098 -407.65098 -0.0054831054 0.029833818 0.0030361935 -0.049319327 -407.65098 0 1372299 -407.65098 -407.65098 0.00044322313 0.00015292066 -0.00034788363 0.0015246324 -407.65098 0 Loop time of 0.217845 on 1 procs for 531 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650816244 -407.650976819 -407.650976819 Force two-norm initial, final = 0.511033 1.4732e-06 Force max component initial, final = 0.494233 1.30848e-06 Final line search alpha, max atom move = 1 1.30848e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17435 | 0.17435 | 0.17435 | 0.0 | 80.03 Neigh | 0.006103 | 0.006103 | 0.006103 | 0.0 | 2.80 Comm | 0.0091593 | 0.0091593 | 0.0091593 | 0.0 | 4.20 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.19 Other | | 0.02774 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1372299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372299 -407.61998 -407.61998 -181.2448 -477.47055 -102.56459 36.300741 -407.61998 0 1372300 -407.62001 -407.62001 73.671249 -81.778719 125.98706 176.8054 -407.62001 0 1372400 -407.62003 -407.62003 0.036009132 -0.076847308 -0.20245055 0.38732525 -407.62003 0 1372500 -407.62003 -407.62003 0.054222336 -0.15750324 -0.11197078 0.43214103 -407.62003 0 1372600 -407.62003 -407.62003 0.0046675066 -0.15979024 0.034609521 0.13918324 -407.62003 0 1372700 -407.62003 -407.62003 -0.11755465 -0.16911561 -0.10448804 -0.079060311 -407.62003 0 1372800 -407.62003 -407.62003 -1.7301623e-06 -0.0002053309 -0.00038041336 0.00058055378 -407.62003 0 1372900 -407.62003 -407.62003 -3.1231682e-08 -3.2534217e-07 -2.330751e-06 2.5623981e-06 -407.62003 0 1372949 -407.62003 -407.62003 3.8160978e-08 2.7172963e-09 2.6415331e-08 8.5350307e-08 -407.62003 0 Loop time of 0.254312 on 1 procs for 650 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.61997549 -407.620032493 -407.620032493 Force two-norm initial, final = 0.4205 8.28846e-11 Force max component initial, final = 0.409826 7.32434e-11 Final line search alpha, max atom move = 1 7.32434e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20826 | 0.20826 | 0.20826 | 0.0 | 81.89 Neigh | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.61 Comm | 0.010482 | 0.010482 | 0.010482 | 0.0 | 4.12 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.20 Other | | 0.03341 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 1372949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372949 -407.60285 -407.60285 -121.90311 -286.678 -128.2969 49.265579 -407.60285 0 1373000 -407.60288 -407.60288 4.435453 4.2965482 5.0611248 3.9486858 -407.60288 0 1373100 -407.60289 -407.60289 -0.42366738 0.8231808 -0.54257735 -1.5516056 -407.60289 0 1373200 -407.60289 -407.60289 -0.30219314 -0.32497577 -0.23176398 -0.34983967 -407.60289 0 1373300 -407.60289 -407.60289 -0.24822335 -0.28705336 -0.27295405 -0.18466264 -407.60289 0 1373400 -407.60289 -407.60289 -0.043484323 -0.06747631 -0.0496272 -0.01334946 -407.60289 0 1373500 -407.60289 -407.60289 -0.00062187281 -0.00072948866 -0.00069679194 -0.00043933783 -407.60289 0 1373600 -407.60289 -407.60289 -0.0001784321 -0.0002654392 -0.00012704723 -0.00014280988 -407.60289 0 1373620 -407.60289 -407.60289 -1.1795823e-06 1.0667542e-06 2.299835e-07 -4.8354845e-06 -407.60289 0 Loop time of 0.285271 on 1 procs for 671 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.602853712 -407.602885265 -407.602885265 Force two-norm initial, final = 0.273153 5.58339e-09 Force max component initial, final = 0.246034 4.14929e-09 Final line search alpha, max atom move = 1 4.14929e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23019 | 0.23019 | 0.23019 | 0.0 | 80.69 Neigh | 0.0034778 | 0.0034778 | 0.0034778 | 0.0 | 1.22 Comm | 0.01222 | 0.01222 | 0.01222 | 0.0 | 4.28 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.04 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.20 Other | | 0.03871 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 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 : 1373620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373620 -407.60042 -407.60042 22.405832 -30.783927 -15.818332 113.81976 -407.60042 0 1373700 -407.60044 -407.60044 0.73672893 6.0425342 -0.68146923 -3.1508782 -407.60044 0 1373800 -407.60044 -407.60044 0.043721731 0.12119666 0.3327827 -0.32281417 -407.60044 0 1373900 -407.60044 -407.60044 0.098485143 0.079469013 -0.006067633 0.22205405 -407.60044 0 1374000 -407.60044 -407.60044 0.0025963478 -0.04063885 0.055042951 -0.0066150568 -407.60044 0 1374100 -407.60044 -407.60044 -0.017479543 -0.016821079 -0.01543714 -0.02018041 -407.60044 0 1374200 -407.60044 -407.60044 0.00090072638 0.00067430877 0.0010150194 0.0010128509 -407.60044 0 1374300 -407.60044 -407.60044 -5.4883407e-06 8.2322468e-08 -6.3875671e-06 -1.0159778e-05 -407.60044 0 1374363 -407.60044 -407.60044 -4.6233188e-07 -8.1875407e-07 -5.0331993e-07 -6.4921639e-08 -407.60044 0 Loop time of 0.332673 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.600417827 -407.600444197 -407.600444197 Force two-norm initial, final = 0.10308 1.17454e-09 Force max component initial, final = 0.0976746 7.02633e-10 Final line search alpha, max atom move = 1 7.02633e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26657 | 0.26657 | 0.26657 | 0.0 | 80.13 Neigh | 0.0065348 | 0.0065348 | 0.0065348 | 0.0 | 1.96 Comm | 0.014436 | 0.014436 | 0.014436 | 0.0 | 4.34 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.04 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.19 Other | | 0.04438 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 1374363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374363 -407.61297 -407.61297 179.64368 239.84106 118.96565 180.12432 -407.61297 0 1374400 -407.61304 -407.61304 1.2011793 -3.0053983 -1.7279526 8.3368887 -407.61304 0 1374500 -407.61305 -407.61305 0.23640467 0.41086619 0.30075797 -0.0024101487 -407.61305 0 1374600 -407.61305 -407.61305 -0.0087201324 0.0050180842 -0.021139512 -0.010038969 -407.61305 0 1374700 -407.61305 -407.61305 -0.15224224 -0.21739877 -0.12559596 -0.11373199 -407.61305 0 1374800 -407.61305 -407.61305 -0.00010341195 -0.0022179451 0.0005092465 0.0013984628 -407.61305 0 1374828 -407.61305 -407.61305 -0.0010634498 -0.00090705111 -0.00098600522 -0.0012972932 -407.61305 0 Loop time of 0.191458 on 1 procs for 465 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.612968095 -407.613045267 -407.613045267 Force two-norm initial, final = 0.278118 1.60252e-06 Force max component initial, final = 0.205822 1.11338e-06 Final line search alpha, max atom move = 1 1.11338e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15342 | 0.15342 | 0.15342 | 0.0 | 80.13 Neigh | 0.0049791 | 0.0049791 | 0.0049791 | 0.0 | 2.60 Comm | 0.0081604 | 0.0081604 | 0.0081604 | 0.0 | 4.26 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.06 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.18 Other | | 0.02445 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374828 -407.63951 -407.63951 251.35614 445.41593 132.09214 176.56034 -407.63951 0 1374900 -407.63961 -407.63961 6.7885733 10.138012 18.181843 -7.9541345 -407.63961 0 1375000 -407.63961 -407.63961 0.26941061 0.52354898 0.13351215 0.15117069 -407.63961 0 1375100 -407.63961 -407.63961 0.33473487 0.63332247 0.40739986 -0.036517717 -407.63961 0 1375200 -407.63961 -407.63961 -0.33340164 -0.5871408 -0.36120662 -0.05185749 -407.63961 0 1375280 -407.63961 -407.63961 0.011392208 0.0094864906 0.013547272 0.011142862 -407.63961 0 Loop time of 0.186367 on 1 procs for 452 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.63950728 -407.639611325 -407.639611325 Force two-norm initial, final = 0.427317 2.04696e-05 Force max component initial, final = 0.382282 1.16296e-05 Final line search alpha, max atom move = 1 1.16296e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14783 | 0.14783 | 0.14783 | 0.0 | 79.32 Neigh | 0.0069191 | 0.0069191 | 0.0069191 | 0.0 | 3.71 Comm | 0.0079632 | 0.0079632 | 0.0079632 | 0.0 | 4.27 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.04 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.17 Other | | 0.02327 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375280 -407.68063 -407.68063 215.81284 564.44851 -1.1475294 84.137526 -407.68063 0 1375300 -407.68073 -407.68073 17.741786 -0.43081759 22.716628 30.939548 -407.68073 0 1375400 -407.68074 -407.68074 -2.4198361 -0.23453496 -4.4428213 -2.582152 -407.68074 0 1375500 -407.68074 -407.68074 0.041026602 0.051205674 0.062564889 0.0093092444 -407.68074 0 1375600 -407.68074 -407.68074 0.31189757 0.21632828 0.72729881 -0.0079343815 -407.68074 0 1375700 -407.68074 -407.68074 0.0036174712 0.0035625135 0.0038948561 0.0033950439 -407.68074 0 1375800 -407.68074 -407.68074 1.8847535e-06 3.2213172e-06 4.2192806e-06 -1.7863373e-06 -407.68074 0 1375900 -407.68074 -407.68074 8.655876e-09 3.619925e-08 -6.8666339e-09 -3.3649881e-09 -407.68074 0 1376000 -407.68074 -407.68074 1.0697302e-08 1.3789271e-08 1.4843017e-08 3.4596172e-09 -407.68074 0 1376016 -407.68074 -407.68074 -4.3561376e-09 -8.8968626e-10 3.4105245e-09 -1.5589251e-08 -407.68074 0 Loop time of 0.296594 on 1 procs for 736 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.680633169 -407.680737171 -407.680737171 Force two-norm initial, final = 0.490244 1.40188e-11 Force max component initial, final = 0.484522 1.33841e-11 Final line search alpha, max atom move = 1 1.33841e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24241 | 0.24241 | 0.24241 | 0.0 | 81.73 Neigh | 0.0029411 | 0.0029411 | 0.0029411 | 0.0 | 0.99 Comm | 0.012299 | 0.012299 | 0.012299 | 0.0 | 4.15 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.21 Other | | 0.03818 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1376016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376016 -407.73534 -407.73534 9.909268 484.13777 -306.05555 -148.35441 -407.73534 0 1376100 -407.7358 -407.7358 -0.31955639 0.228119 -1.801348 0.61455984 -407.7358 0 1376200 -407.7358 -407.7358 0.59966815 1.0615865 -0.94998577 1.6874037 -407.7358 0 1376300 -407.7358 -407.7358 0.059130297 0.10610389 0.13867513 -0.067388126 -407.7358 0 1376400 -407.7358 -407.7358 -0.0032051238 -0.050194853 0.037461848 0.0031176341 -407.7358 0 1376500 -407.7358 -407.7358 -0.0283764 -0.029560693 -0.028433184 -0.027135323 -407.7358 0 1376537 -407.7358 -407.7358 0.003568192 0.00040077304 0.0022025488 0.008101254 -407.7358 0 Loop time of 0.230939 on 1 procs for 521 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.735341773 -407.73580461 -407.73580461 Force two-norm initial, final = 0.51433 8.90174e-06 Force max component initial, final = 0.41564 6.95548e-06 Final line search alpha, max atom move = 1 6.95548e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18117 | 0.18117 | 0.18117 | 0.0 | 78.45 Neigh | 0.0094149 | 0.0094149 | 0.0094149 | 0.0 | 4.08 Comm | 0.010067 | 0.010067 | 0.010067 | 0.0 | 4.36 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.04 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.17 Other | | 0.0298 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376537 -407.79674 -407.79674 -310.42092 202.88189 -676.36052 -457.78413 -407.79674 0 1376600 -407.79808 -407.79808 2.817121 7.6846909 6.4394356 -5.6727635 -407.79808 0 1376700 -407.7981 -407.7981 0.41412919 0.3996125 0.45754879 0.38522629 -407.7981 0 1376800 -407.7981 -407.7981 -0.0078041873 0.070140909 -0.0088778522 -0.084675619 -407.7981 0 1376900 -407.7981 -407.7981 0.011343544 0.01226215 0.011989916 0.0097785667 -407.7981 0 1376945 -407.7981 -407.7981 -0.0056834359 -0.0062591794 -0.0049341753 -0.005856953 -407.7981 0 Loop time of 0.176721 on 1 procs for 408 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.796740797 -407.798098617 -407.798098617 Force two-norm initial, final = 0.738048 8.50563e-06 Force max component initial, final = 0.580663 5.37101e-06 Final line search alpha, max atom move = 1 5.37101e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13504 | 0.13504 | 0.13504 | 0.0 | 76.41 Neigh | 0.012539 | 0.012539 | 0.012539 | 0.0 | 7.10 Comm | 0.007591 | 0.007591 | 0.007591 | 0.0 | 4.30 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.17 Other | | 0.0212 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9348 ave 9348 max 9348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9348 Ave neighs/atom = 80.5862 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376945 -407.85399 -407.85399 -520.67993 -30.510353 -887.96884 -643.56061 -407.85399 0 1377000 -407.85609 -407.85609 -3.7595897 0.77718844 -12.624351 0.56839364 -407.85609 0 1377100 -407.85613 -407.85613 1.7891664 3.9351503 0.40516021 1.0271886 -407.85613 0 1377200 -407.85613 -407.85613 0.038520529 0.060209675 0.00075606302 0.05459585 -407.85613 0 1377300 -407.85613 -407.85613 0.046846744 0.043592759 0.02403741 0.072910064 -407.85613 0 1377389 -407.85613 -407.85613 -4.8078476e-06 -0.00055670132 -0.00016915511 0.00071143288 -407.85613 0 Loop time of 0.196562 on 1 procs for 444 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.853986968 -407.856133095 -407.856133095 Force two-norm initial, final = 0.961165 1.66524e-06 Force max component initial, final = 0.762174 6.10502e-07 Final line search alpha, max atom move = 1 6.10502e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14863 | 0.14863 | 0.14863 | 0.0 | 75.61 Neigh | 0.015461 | 0.015461 | 0.015461 | 0.0 | 7.87 Comm | 0.0085979 | 0.0085979 | 0.0085979 | 0.0 | 4.37 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.03 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.18 Other | | 0.02347 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377389 -407.89833 -407.89833 -549.0905 -76.711152 -916.77646 -653.7839 -407.89833 0 1377400 -407.90014 -407.90014 -55.234086 120.10612 89.377334 -375.18571 -407.90014 0 1377500 -407.90045 -407.90045 11.223988 20.848988 10.785987 2.0369897 -407.90045 0 1377600 -407.90046 -407.90046 -0.20111756 -0.24294911 -0.22905423 -0.13134933 -407.90046 0 1377700 -407.90046 -407.90046 0.0060218052 0.00723786 0.0054513925 0.005376163 -407.90046 0 1377714 -407.90046 -407.90046 -0.0044014265 -0.020861033 -0.0055401478 0.013196902 -407.90046 0 Loop time of 0.148804 on 1 procs for 325 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.898329551 -407.900456301 -407.900456301 Force two-norm initial, final = 0.987082 2.19308e-05 Force max component initial, final = 0.786644 1.78903e-05 Final line search alpha, max atom move = 1 1.78903e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10874 | 0.10874 | 0.10874 | 0.0 | 73.08 Neigh | 0.016019 | 0.016019 | 0.016019 | 0.0 | 10.76 Comm | 0.0066535 | 0.0066535 | 0.0066535 | 0.0 | 4.47 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.04 Modify | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.15 Other | | 0.0171 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377714 -407.92403 -407.92403 -393.94513 156.11461 -841.55412 -496.39587 -407.92403 0 1377800 -407.92537 -407.92537 -1.7169847 -2.6791172 -1.2153512 -1.2564858 -407.92537 0 1377900 -407.92537 -407.92537 0.75860303 0.67475722 0.60604133 0.99501054 -407.92537 0 1378000 -407.92537 -407.92537 -0.60214192 -1.6446324 0.63423849 -0.79603185 -407.92537 0 1378100 -407.92537 -407.92537 -0.0046078127 -0.038198107 -0.0028376611 0.02721233 -407.92537 0 1378200 -407.92537 -407.92537 -0.0017769998 -0.0027744413 -0.0010934026 -0.0014631555 -407.92537 0 1378300 -407.92537 -407.92537 -7.1756722e-06 -7.000516e-06 -7.0332899e-06 -7.4932106e-06 -407.92537 0 1378400 -407.92537 -407.92537 -3.7717407e-07 -3.6239977e-07 -4.3352144e-07 -3.3560098e-07 -407.92537 0 1378414 -407.92537 -407.92537 -7.3739316e-08 -6.4551444e-08 -6.4642675e-08 -9.2023829e-08 -407.92537 0 Loop time of 0.316307 on 1 procs for 700 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.924029932 -407.925374311 -407.925374311 Force two-norm initial, final = 0.861056 1.33495e-10 Force max component initial, final = 0.721853 7.89205e-11 Final line search alpha, max atom move = 1 7.89205e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2488 | 0.2488 | 0.2488 | 0.0 | 78.66 Neigh | 0.01568 | 0.01568 | 0.01568 | 0.0 | 4.96 Comm | 0.013104 | 0.013104 | 0.013104 | 0.0 | 4.14 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.18 Other | | 0.03805 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378414 -407.9258 -407.9258 -131.78327 572.55033 -736.86407 -231.03609 -407.9258 0 1378500 -407.92643 -407.92643 1.5157572 1.1667913 -0.89346744 4.2739477 -407.92643 0 1378600 -407.92643 -407.92643 2.7672451 3.5682002 -1.6020849 6.3356199 -407.92643 0 1378700 -407.92643 -407.92643 -0.34486621 -0.13842594 -0.37923105 -0.51694163 -407.92643 0 1378800 -407.92643 -407.92643 -5.5360786e-05 -0.00067073348 -0.00044940766 0.00095405878 -407.92643 0 1378847 -407.92643 -407.92643 0.00047238058 0.00048031778 0.0011722165 -0.00023539258 -407.92643 0 Loop time of 0.190265 on 1 procs for 433 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.925799046 -407.92643089 -407.92643089 Force two-norm initial, final = 0.828018 1.10715e-06 Force max component initial, final = 0.631898 1.0057e-06 Final line search alpha, max atom move = 1 1.0057e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15625 | 0.15625 | 0.15625 | 0.0 | 82.12 Neigh | 0.0024877 | 0.0024877 | 0.0024877 | 0.0 | 1.31 Comm | 0.007555 | 0.007555 | 0.007555 | 0.0 | 3.97 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.03 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.17 Other | | 0.02358 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 1378847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378847 -407.89943 -407.89943 225.28084 1101.3065 -598.09616 172.63223 -407.89943 0 1378900 -407.90047 -407.90047 -0.8691264 -1.8777077 2.9696542 -3.6993257 -407.90047 0 1379000 -407.90048 -407.90048 -0.5629156 -0.72434779 -0.39343161 -0.5709674 -407.90048 0 1379100 -407.90048 -407.90048 1.0966558 2.9533099 -0.23345513 0.57011247 -407.90048 0 1379200 -407.90048 -407.90048 0.003457908 0.29741822 0.44225471 -0.72929921 -407.90048 0 1379202 -407.90048 -407.90048 -0.098617475 -0.1041049 -0.094462499 -0.097285024 -407.90048 0 Loop time of 0.174961 on 1 procs for 355 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.899426212 -407.900482471 -407.900482471 Force two-norm initial, final = 1.08971 0.000165122 Force max component initial, final = 0.944342 8.92124e-05 Final line search alpha, max atom move = 1 8.92124e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1369 | 0.1369 | 0.1369 | 0.0 | 78.25 Neigh | 0.009047 | 0.009047 | 0.009047 | 0.0 | 5.17 Comm | 0.0072606 | 0.0072606 | 0.0072606 | 0.0 | 4.15 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.04 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.18 Other | | 0.02138 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379202 -407.84547 -407.84547 474.95293 1365.9673 -475.30472 534.19621 -407.84547 0 1379300 -407.84784 -407.84784 -11.731432 -17.590844 -12.033872 -5.5695799 -407.84784 0 1379400 -407.84784 -407.84784 1.0837687 0.14057073 -0.39144459 3.5021799 -407.84784 0 1379500 -407.84785 -407.84785 0.17053457 -1.2337991 1.3923612 0.35304159 -407.84785 0 1379600 -407.84785 -407.84785 0.04730977 0.0018394588 0.078372847 0.061717002 -407.84785 0 1379700 -407.84785 -407.84785 0.001953111 0.0016533672 0.0024905562 0.0017154096 -407.84785 0 1379800 -407.84785 -407.84785 -1.7793621e-08 4.8315055e-07 -3.7493732e-07 -1.6159409e-07 -407.84785 0 1379822 -407.84785 -407.84785 2.4768412e-06 2.3048155e-06 2.2281997e-06 2.8975083e-06 -407.84785 0 Loop time of 0.278488 on 1 procs for 620 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.845474516 -407.847845586 -407.847845586 Force two-norm initial, final = 1.33429 3.71088e-09 Force max component initial, final = 1.17143 2.48547e-09 Final line search alpha, max atom move = 1 2.48547e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21949 | 0.21949 | 0.21949 | 0.0 | 78.82 Neigh | 0.014128 | 0.014128 | 0.014128 | 0.0 | 5.07 Comm | 0.011639 | 0.011639 | 0.011639 | 0.0 | 4.18 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.17 Other | | 0.03267 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379822 -407.7736 -407.7736 482.76818 1169.1971 -397.59128 676.69873 -407.7736 0 1379900 -407.77675 -407.77675 18.266417 15.492093 18.607181 20.699977 -407.77675 0 1380000 -407.77677 -407.77677 -0.025650056 0.129856 0.25331975 -0.46012592 -407.77677 0 1380100 -407.77677 -407.77677 0.07578731 0.020674188 -0.024303296 0.23099104 -407.77677 0 1380200 -407.77677 -407.77677 0.00094160186 0.0012813275 6.4852168e-05 0.0014786259 -407.77677 0 1380300 -407.77677 -407.77677 1.642627e-06 -1.3892254e-06 1.4305022e-06 4.8866043e-06 -407.77677 0 1380400 -407.77677 -407.77677 1.1163926e-07 -2.3171993e-07 -5.05407e-07 1.0720447e-06 -407.77677 0 1380500 -407.77677 -407.77677 -3.1710564e-10 6.1417509e-09 -1.0174107e-08 3.0810396e-09 -407.77677 0 1380570 -407.77677 -407.77677 -1.2969586e-09 -6.020557e-10 -2.1184831e-09 -1.1703369e-09 -407.77677 0 Loop time of 0.324506 on 1 procs for 748 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.773601469 -407.776770198 -407.776770198 Force two-norm initial, final = 1.22723 2.86638e-12 Force max component initial, final = 1.00298 1.81888e-12 Final line search alpha, max atom move = 1 1.81888e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25823 | 0.25823 | 0.25823 | 0.0 | 79.58 Neigh | 0.014042 | 0.014042 | 0.014042 | 0.0 | 4.33 Comm | 0.013251 | 0.013251 | 0.013251 | 0.0 | 4.08 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.16 Other | | 0.03836 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380570 -407.69587 -407.69587 217.76633 436.16216 -330.27708 547.41391 -407.69587 0 1380600 -407.69782 -407.69782 -73.493161 -23.040156 -53.52779 -143.91154 -407.69782 0 1380700 -407.69792 -407.69792 -0.070074109 0.32012243 0.31309567 -0.84344043 -407.69792 0 1380800 -407.69792 -407.69792 -0.22127194 -0.2985486 -0.31286353 -0.052403671 -407.69792 0 1380900 -407.69792 -407.69792 -0.08327258 -0.076370995 -0.084683126 -0.088763618 -407.69792 0 1381000 -407.69792 -407.69792 0.006021127 -0.0041068698 0.013350031 0.0088202193 -407.69792 0 1381100 -407.69792 -407.69792 0.0025233866 0.00088549053 0.0074866387 -0.00080196948 -407.69792 0 1381200 -407.69792 -407.69792 0.0010726225 -0.0019423551 0.001309538 0.0038506847 -407.69792 0 1381300 -407.69792 -407.69792 8.6004337e-05 3.0869617e-05 0.00037050085 -0.00014335745 -407.69792 0 1381308 -407.69792 -407.69792 4.9360719e-06 8.9209723e-06 6.1129735e-06 -2.257301e-07 -407.69792 0 Loop time of 0.335594 on 1 procs for 738 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.695870875 -407.697919822 -407.697919822 Force two-norm initial, final = 0.689015 1.03651e-07 Force max component initial, final = 0.469752 2.12483e-08 Final line search alpha, max atom move = 1 2.12483e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2659 | 0.2659 | 0.2659 | 0.0 | 79.23 Neigh | 0.015026 | 0.015026 | 0.015026 | 0.0 | 4.48 Comm | 0.013763 | 0.013763 | 0.013763 | 0.0 | 4.10 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.17 Other | | 0.04023 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381308 -407.60466 -407.60466 -202.67139 -625.18327 -271.62817 288.79728 -407.60466 0 1381400 -407.60547 -407.60547 -4.4222934 -11.43634 1.9872101 -3.8177508 -407.60547 0 1381500 -407.60547 -407.60547 -1.9837253 0.30978006 -1.8437103 -4.4172456 -407.60547 0 1381600 -407.60547 -407.60547 -0.74205709 -0.28061032 -0.026950961 -1.91861 -407.60547 0 1381700 -407.60547 -407.60547 0.2784703 -0.31346494 1.5185321 -0.36965624 -407.60547 0 1381800 -407.60547 -407.60547 -0.052362529 -0.18061051 0.17562368 -0.15210076 -407.60547 0 1381900 -407.60547 -407.60547 -0.075466913 -0.071907493 -0.05844047 -0.096052776 -407.60547 0 1382000 -407.60547 -407.60547 -0.021117858 0.023058622 -0.040903723 -0.045508472 -407.60547 0 1382100 -407.60547 -407.60547 0.00048451467 -0.00069774074 0.0010861294 0.0010651554 -407.60547 0 1382200 -407.60547 -407.60547 2.734713e-06 -4.2325001e-06 5.2468793e-06 7.1897597e-06 -407.60547 0 1382300 -407.60547 -407.60547 1.660871e-09 1.9723477e-09 1.6953891e-09 1.3148762e-09 -407.60547 0 1382400 -407.60547 -407.60547 1.6622242e-08 1.8703003e-08 1.5906054e-08 1.5257669e-08 -407.60547 0 1382436 -407.60547 -407.60547 4.4412269e-09 3.4263885e-09 5.6735924e-09 4.2236997e-09 -407.60547 0 Loop time of 0.484009 on 1 procs for 1128 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.604661676 -407.605473737 -407.605473737 Force two-norm initial, final = 0.645709 7.849e-12 Force max component initial, final = 0.536576 4.86879e-12 Final line search alpha, max atom move = 1 4.86879e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39154 | 0.39154 | 0.39154 | 0.0 | 80.89 Neigh | 0.013196 | 0.013196 | 0.013196 | 0.0 | 2.73 Comm | 0.01946 | 0.01946 | 0.01946 | 0.0 | 4.02 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.17 Other | | 0.05882 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382436 -407.49018 -407.49018 -541.46841 -1456.4703 -280.11196 112.17706 -407.49018 0 1382500 -407.49082 -407.49082 4.6716871 5.2248018 5.7282332 3.0620263 -407.49082 0 1382600 -407.49082 -407.49082 -0.58487805 -0.40933616 -0.43628345 -0.90901453 -407.49082 0 1382700 -407.49082 -407.49082 -0.40782061 -0.31487521 -0.40152498 -0.50706165 -407.49082 0 1382800 -407.49082 -407.49082 0.022384244 0.18981942 -0.25984146 0.13717478 -407.49082 0 1382900 -407.49082 -407.49082 -0.00046813733 0.00015424576 0.0086740204 -0.010232678 -407.49082 0 1383000 -407.49082 -407.49082 8.6194298e-05 0.00010895066 9.8518485e-05 5.1113749e-05 -407.49082 0 1383076 -407.49082 -407.49082 -2.2715043e-07 -7.3417058e-07 -3.6711066e-07 4.1982995e-07 -407.49082 0 Loop time of 0.282123 on 1 procs for 640 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.490177764 -407.490819437 -407.490819437 Force two-norm initial, final = 1.27768 8.40213e-10 Force max component initial, final = 1.24986 6.30292e-10 Final line search alpha, max atom move = 1 6.30292e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22641 | 0.22641 | 0.22641 | 0.0 | 80.25 Neigh | 0.0089419 | 0.0089419 | 0.0089419 | 0.0 | 3.17 Comm | 0.011592 | 0.011592 | 0.011592 | 0.0 | 4.11 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.16 Other | | 0.03463 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1383076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383076 -407.3632 -407.3632 -628.80936 -1697.9817 -314.46602 126.01965 -407.3632 0 1383100 -407.36401 -407.36401 -15.7287 0.66899282 -24.600668 -23.254426 -407.36401 0 1383200 -407.36402 -407.36402 -0.36645768 -0.082458618 -0.0055735443 -1.0113409 -407.36402 0 1383300 -407.36402 -407.36402 0.32767717 0.53572554 0.080854324 0.36645163 -407.36402 0 1383400 -407.36402 -407.36402 0.097638414 0.19125946 -0.0038311829 0.10548696 -407.36402 0 1383500 -407.36402 -407.36402 0.033966544 0.044639739 0.080481306 -0.023221412 -407.36402 0 1383567 -407.36402 -407.36402 -0.057607076 -0.044763375 -0.062592622 -0.065465232 -407.36402 0 Loop time of 0.22237 on 1 procs for 491 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.363201076 -407.364017588 -407.364017588 Force two-norm initial, final = 1.48639 0.000107889 Force max component initial, final = 1.45657 5.61178e-05 Final line search alpha, max atom move = 1 5.61178e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17659 | 0.17659 | 0.17659 | 0.0 | 79.41 Neigh | 0.0089848 | 0.0089848 | 0.0089848 | 0.0 | 4.04 Comm | 0.0092251 | 0.0092251 | 0.0092251 | 0.0 | 4.15 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.04 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.18 Other | | 0.02709 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383567 -407.23999 -407.23999 -452.84221 -1410.6259 -273.79121 325.89051 -407.23999 0 1383600 -407.24114 -407.24114 -38.152503 -25.256053 -9.2855565 -79.915899 -407.24114 0 1383700 -407.24117 -407.24117 -2.8560148 -2.0099158 -0.59598103 -5.9621476 -407.24117 0 1383800 -407.24117 -407.24117 0.90070448 0.27170539 1.3677775 1.0626306 -407.24117 0 1383900 -407.24118 -407.24118 0.55523606 -0.14620228 -0.31254627 2.1244567 -407.24118 0 1384000 -407.24118 -407.24118 -0.0093929248 -0.0062591255 -0.012511993 -0.0094076559 -407.24118 0 1384100 -407.24118 -407.24118 -0.00027924963 -0.00034590914 -3.5067715e-05 -0.00045677202 -407.24118 0 1384171 -407.24118 -407.24118 3.2821033e-05 1.2644881e-05 3.5765079e-05 5.0053139e-05 -407.24118 0 Loop time of 0.25889 on 1 procs for 604 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.239991767 -407.241175527 -407.241175527 Force two-norm initial, final = 1.26838 6.35667e-08 Force max component initial, final = 1.20956 4.28933e-08 Final line search alpha, max atom move = 1 4.28933e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20678 | 0.20678 | 0.20678 | 0.0 | 79.87 Neigh | 0.010045 | 0.010045 | 0.010045 | 0.0 | 3.88 Comm | 0.010648 | 0.010648 | 0.010648 | 0.0 | 4.11 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.17 Other | | 0.03089 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384171 -407.12892 -407.12892 -202.01914 -961.10875 -196.14956 551.20089 -407.12892 0 1384200 -407.13049 -407.13049 -23.246604 -38.687332 32.508023 -63.560501 -407.13049 0 1384300 -407.1306 -407.1306 -0.19648829 0.066527784 -0.12668545 -0.5293072 -407.1306 0 1384400 -407.1306 -407.1306 -1.051182 -2.9475127 -0.031346711 -0.17468657 -407.1306 0 1384500 -407.1306 -407.1306 -1.3225181 -0.77505204 -0.58186597 -2.6106363 -407.1306 0 1384600 -407.1306 -407.1306 0.068158936 -0.017882435 0.18175367 0.040605568 -407.1306 0 1384700 -407.1306 -407.1306 0.020773253 0.046738048 -0.0032313956 0.018813108 -407.1306 0 1384800 -407.1306 -407.1306 0.002048834 0.0029735496 0.0029372245 0.00023572798 -407.1306 0 1384900 -407.1306 -407.1306 -9.9275504e-05 -0.00037092431 -0.00098048254 0.0010535803 -407.1306 0 1384918 -407.1306 -407.1306 0.00044318824 0.00045417508 0.00044811472 0.00042727492 -407.1306 0 Loop time of 0.329333 on 1 procs for 747 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.128919495 -407.130600123 -407.130600123 Force two-norm initial, final = 0.977331 6.5959e-07 Force max component initial, final = 0.823893 3.89506e-07 Final line search alpha, max atom move = 1 3.89506e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26536 | 0.26536 | 0.26536 | 0.0 | 80.57 Neigh | 0.011516 | 0.011516 | 0.011516 | 0.0 | 3.50 Comm | 0.012958 | 0.012958 | 0.012958 | 0.0 | 3.93 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.04 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.18 Other | | 0.0388 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 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 : 1384918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384918 -407.03348 -407.03348 -46.481179 -654.89666 -140.79759 656.25071 -407.03348 0 1385000 -407.03545 -407.03545 -4.1540155 -2.9920869 -4.8667171 -4.6032424 -407.03545 0 1385100 -407.03548 -407.03548 0.38463038 0.51158761 0.29258753 0.349716 -407.03548 0 1385200 -407.03548 -407.03548 -0.15221454 0.038794982 -0.18973534 -0.30570326 -407.03548 0 1385300 -407.03548 -407.03548 -0.046745952 -0.059480892 -0.13358531 0.052828348 -407.03548 0 1385400 -407.03548 -407.03548 -3.7792138e-06 -0.0029422172 -0.001428492 0.0043593716 -407.03548 0 1385500 -407.03548 -407.03548 2.0864469e-05 3.0646655e-05 1.6691806e-05 1.5254946e-05 -407.03548 0 1385600 -407.03548 -407.03548 2.0182907e-08 2.9049466e-08 7.6126507e-08 -4.4627252e-08 -407.03548 0 1385685 -407.03548 -407.03548 -2.0496882e-08 2.6995496e-08 1.4532666e-08 -1.0301881e-07 -407.03548 0 Loop time of 0.349292 on 1 procs for 767 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.033479874 -407.035481894 -407.035481894 Force two-norm initial, final = 0.823355 9.23292e-11 Force max component initial, final = 0.562517 8.82792e-11 Final line search alpha, max atom move = 1 8.82792e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27618 | 0.27618 | 0.27618 | 0.0 | 79.07 Neigh | 0.016352 | 0.016352 | 0.016352 | 0.0 | 4.68 Comm | 0.014347 | 0.014347 | 0.014347 | 0.0 | 4.11 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.03 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.19 Other | | 0.04162 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385685 -406.95503 -406.95503 44.849483 -445.18808 -92.754636 672.49116 -406.95503 0 1385700 -406.9566 -406.9566 126.17626 316.65407 -31.733086 93.607793 -406.9566 0 1385800 -406.957 -406.957 -2.2682159 -2.3519008 -3.9706909 -0.48205607 -406.957 0 1385900 -406.95701 -406.95701 -0.41032517 -0.095649723 -0.20067205 -0.93465375 -406.95701 0 1386000 -406.95701 -406.95701 -0.26386047 -0.06107756 -0.44115532 -0.28934852 -406.95701 0 1386100 -406.95701 -406.95701 -0.032129106 -0.021482629 -0.038598425 -0.036306262 -406.95701 0 1386200 -406.95701 -406.95701 -0.00017266844 -0.00067364686 0.0009359498 -0.00078030825 -406.95701 0 1386300 -406.95701 -406.95701 1.0710184e-07 5.2306609e-06 -1.1094733e-06 -3.7998821e-06 -406.95701 0 1386335 -406.95701 -406.95701 1.9992641e-07 -4.8178136e-08 1.5988161e-07 4.8807576e-07 -406.95701 0 Loop time of 0.289929 on 1 procs for 650 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.955028136 -406.957007642 -406.957007642 Force two-norm initial, final = 0.718603 6.52127e-10 Force max component initial, final = 0.576463 4.18301e-10 Final line search alpha, max atom move = 1 4.18301e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22936 | 0.22936 | 0.22936 | 0.0 | 79.11 Neigh | 0.014527 | 0.014527 | 0.014527 | 0.0 | 5.01 Comm | 0.011632 | 0.011632 | 0.011632 | 0.0 | 4.01 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.04 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.16 Other | | 0.03384 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386335 -406.89493 -406.89493 94.859597 -278.87437 -54.075542 617.52871 -406.89493 0 1386400 -406.89654 -406.89654 -2.0798435 6.25573 -14.992208 2.4969475 -406.89654 0 1386500 -406.89658 -406.89658 1.6396953 1.3748455 1.8397249 1.7045154 -406.89658 0 1386600 -406.89658 -406.89658 0.38143899 0.38729608 0.17257779 0.58444311 -406.89658 0 1386700 -406.89658 -406.89658 1.0910474 1.5821121 1.1252586 0.56577142 -406.89658 0 1386800 -406.89658 -406.89658 0.025088403 0.026366735 0.039643286 0.0092551882 -406.89658 0 1386900 -406.89658 -406.89658 0.01434669 0.039361878 0.021901358 -0.018223166 -406.89658 0 1387000 -406.89658 -406.89658 -0.012884453 0.0052349804 0.0018739661 -0.045762304 -406.89658 0 1387100 -406.89658 -406.89658 -0.00038829989 0.0068431423 0.0027370477 -0.01074509 -406.89658 0 1387200 -406.89658 -406.89658 -8.5261946e-06 9.1075177e-05 -0.00020007956 8.3425798e-05 -406.89658 0 1387300 -406.89658 -406.89658 5.3580966e-07 -4.5696318e-06 7.9160692e-07 5.3854538e-06 -406.89658 0 1387369 -406.89658 -406.89658 1.3476854e-08 1.6790758e-07 1.3949927e-07 -2.6697628e-07 -406.89658 0 Loop time of 0.455826 on 1 procs for 1034 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.894933828 -406.896578731 -406.896578731 Force two-norm initial, final = 0.605396 2.96427e-10 Force max component initial, final = 0.529407 2.28852e-10 Final line search alpha, max atom move = 1 2.28852e-10 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36776 | 0.36776 | 0.36776 | 0.0 | 80.68 Neigh | 0.014923 | 0.014923 | 0.014923 | 0.0 | 3.27 Comm | 0.018094 | 0.018094 | 0.018094 | 0.0 | 3.97 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.17 Other | | 0.05412 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387369 -406.85366 -406.85366 103.4031 -156.54804 -27.052423 493.80975 -406.85366 0 1387400 -406.85465 -406.85465 -8.4349726 -10.941299 -10.782896 -3.5807227 -406.85465 0 1387500 -406.85473 -406.85473 0.070665837 -0.56852972 0.70087084 0.079656385 -406.85473 0 1387600 -406.85473 -406.85473 -3.9664618 -2.911096 -3.8728183 -5.1154712 -406.85473 0 1387700 -406.85473 -406.85473 0.063473306 -0.32710246 -0.068127507 0.58564988 -406.85473 0 1387800 -406.85473 -406.85473 0.0024356796 -0.0082990362 -0.012652702 0.028258777 -406.85473 0 1387900 -406.85473 -406.85473 -2.5584174e-05 3.6933095e-06 -3.3571154e-05 -4.6874677e-05 -406.85473 0 1387961 -406.85473 -406.85473 4.5868731e-06 1.2560981e-05 1.2127459e-05 -1.092782e-05 -406.85473 0 Loop time of 0.294896 on 1 procs for 592 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.853661126 -406.854727371 -406.854727371 Force two-norm initial, final = 0.464102 1.7692e-08 Force max component initial, final = 0.423401 1.07722e-08 Final line search alpha, max atom move = 1 1.07722e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23082 | 0.23082 | 0.23082 | 0.0 | 78.27 Neigh | 0.015484 | 0.015484 | 0.015484 | 0.0 | 5.25 Comm | 0.012323 | 0.012323 | 0.012323 | 0.0 | 4.18 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.04 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.16 Other | | 0.03568 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387961 -406.82968 -406.82968 80.300892 -72.304948 -8.7559239 321.96355 -406.82968 0 1388000 -406.83013 -406.83013 2.1318428 9.3147226 -4.4507381 1.5315438 -406.83013 0 1388100 -406.83015 -406.83015 -11.123029 -2.2231693 -16.598845 -14.547074 -406.83015 0 1388200 -406.83015 -406.83015 -0.73039761 0.44957116 -0.47328333 -2.1674807 -406.83015 0 1388300 -406.83015 -406.83015 -0.23569206 0.46283637 -0.15929386 -1.0106187 -406.83015 0 1388400 -406.83015 -406.83015 -0.45646058 -0.74086702 0.062110193 -0.69062492 -406.83015 0 1388500 -406.83015 -406.83015 -0.18097277 -0.066415869 -0.073059402 -0.40344305 -406.83015 0 1388600 -406.83015 -406.83015 -0.10058122 -0.082695584 -0.026870002 -0.19217807 -406.83015 0 1388700 -406.83015 -406.83015 0.0050704924 -0.072038011 -0.037429711 0.1246792 -406.83015 0 1388800 -406.83015 -406.83015 -0.0020432071 0.0077903557 -0.029269481 0.015349504 -406.83015 0 1388900 -406.83015 -406.83015 0.0060256585 -0.017284986 -0.0013250854 0.036687047 -406.83015 0 1389000 -406.83015 -406.83015 0.0048851567 0.004604873 0.0036924565 0.0063581407 -406.83015 0 1389100 -406.83015 -406.83015 -1.2834376e-07 -5.7066117e-06 -7.2224631e-06 1.2544044e-05 -406.83015 0 1389141 -406.83015 -406.83015 -8.1629293e-09 -2.2321575e-07 -1.2867472e-07 3.2740169e-07 -406.83015 0 Loop time of 0.562684 on 1 procs for 1180 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.829681891 -406.830151788 -406.830151788 Force two-norm initial, final = 0.296519 1.32014e-09 Force max component initial, final = 0.276093 3.14258e-10 Final line search alpha, max atom move = 1 3.14258e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45118 | 0.45118 | 0.45118 | 0.0 | 80.18 Neigh | 0.017729 | 0.017729 | 0.017729 | 0.0 | 3.15 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 4.01 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.19 Other | | 0.06993 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389141 -406.82098 -406.82098 36.784972 -18.80097 -0.0065034924 129.16239 -406.82098 0 1389200 -406.8211 -406.8211 -3.1307439 -2.0068292 -7.5028996 0.11749722 -406.8211 0 1389300 -406.8211 -406.8211 0.026955085 0.69239333 -0.70840468 0.096876608 -406.8211 0 1389400 -406.8211 -406.8211 0.6843151 0.71412158 0.42037725 0.91844648 -406.8211 0 1389500 -406.8211 -406.8211 -0.00065514682 -0.00066870679 -0.00064906165 -0.00064767201 -406.8211 0 1389594 -406.8211 -406.8211 -2.8587092e-08 6.2621676e-08 -1.3115416e-07 -1.7228791e-08 -406.8211 0 Loop time of 0.201591 on 1 procs for 453 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.820978119 -406.82110227 -406.82110227 Force two-norm initial, final = 0.120821 1.12877e-09 Force max component initial, final = 0.11077 2.46941e-10 Final line search alpha, max atom move = 1 2.46941e-10 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16049 | 0.16049 | 0.16049 | 0.0 | 79.61 Neigh | 0.0084922 | 0.0084922 | 0.0084922 | 0.0 | 4.21 Comm | 0.0081506 | 0.0081506 | 0.0081506 | 0.0 | 4.04 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.17 Other | | 0.02405 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 1389594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389594 -406.82667 -406.82667 -22.790053 11.345369 0.12796649 -79.843494 -406.82667 0 1389600 -406.82673 -406.82673 -95.913624 -53.936454 -99.58841 -134.21601 -406.82673 0 1389700 -406.82676 -406.82676 1.8376129 0.35724426 1.4323762 3.7232182 -406.82676 0 1389800 -406.82676 -406.82676 0.64557334 1.3551644 -0.15772321 0.73927879 -406.82676 0 1389900 -406.82676 -406.82676 0.36850541 0.34065524 0.37479814 0.39006284 -406.82676 0 1390000 -406.82676 -406.82676 1.0585557 1.5029446 1.6202591 0.052463388 -406.82676 0 1390100 -406.82676 -406.82676 -0.43165251 -0.78665796 -0.10576346 -0.40253611 -406.82676 0 1390200 -406.82676 -406.82676 0.0018730825 0.0056143067 -0.013739111 0.013744051 -406.82676 0 1390300 -406.82676 -406.82676 -0.0028458735 -0.003101353 -0.0024720673 -0.0029642 -406.82676 0 1390400 -406.82676 -406.82676 -2.1852615e-08 -1.2171492e-07 -1.4521542e-07 2.0137249e-07 -406.82676 0 1390500 -406.82676 -406.82676 -1.8613041e-10 -2.8664997e-09 -2.737962e-10 2.5819046e-09 -406.82676 0 1390510 -406.82676 -406.82676 -1.8805755e-09 -3.855546e-09 -1.0791972e-09 -7.0698321e-10 -406.82676 0 Loop time of 0.38701 on 1 procs for 916 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.82667483 -406.826760666 -406.826760666 Force two-norm initial, final = 0.0785625 3.6152e-12 Force max component initial, final = 0.0684768 3.30656e-12 Final line search alpha, max atom move = 1 3.30656e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32006 | 0.32006 | 0.32006 | 0.0 | 82.70 Neigh | 0.0043557 | 0.0043557 | 0.0043557 | 0.0 | 1.13 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 3.88 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.04 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.17 Other | | 0.04674 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1390510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390510 -406.84731 -406.84731 -68.118035 58.844041 7.7024692 -270.90062 -406.84731 0 1390600 -406.84766 -406.84766 15.428121 11.981456 12.880144 21.422764 -406.84766 0 1390700 -406.84766 -406.84766 1.9816628 -0.94395578 3.7224631 3.166481 -406.84766 0 1390800 -406.84766 -406.84766 0.0044744737 0.07600912 -0.041563695 -0.021022004 -406.84766 0 1390900 -406.84766 -406.84766 -0.0030267204 -0.0062894747 -0.00077897373 -0.0020117126 -406.84766 0 1390924 -406.84766 -406.84766 -0.00052079107 0.0041223609 -0.0070017318 0.0013169976 -406.84766 0 Loop time of 0.198473 on 1 procs for 414 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.847310078 -406.847664881 -406.847664881 Force two-norm initial, final = 0.249362 8.27453e-06 Force max component initial, final = 0.232329 6.00437e-06 Final line search alpha, max atom move = 1 6.00437e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15486 | 0.15486 | 0.15486 | 0.0 | 78.03 Neigh | 0.011809 | 0.011809 | 0.011809 | 0.0 | 5.95 Comm | 0.0082142 | 0.0082142 | 0.0082142 | 0.0 | 4.14 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.15 Other | | 0.02322 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390924 -406.88452 -406.88452 -91.003071 136.78876 26.321254 -436.11923 -406.88452 0 1391000 -406.88538 -406.88538 3.6898095 7.0091371 -4.1737086 8.2339999 -406.88538 0 1391100 -406.8854 -406.8854 0.90587627 -1.3569172 1.852355 2.222191 -406.8854 0 1391200 -406.8854 -406.8854 -0.078521402 0.0072981025 -0.23073764 -0.012124663 -406.8854 0 1391300 -406.8854 -406.8854 -0.091045688 0.29018023 -0.12075899 -0.44255831 -406.8854 0 1391400 -406.8854 -406.8854 0.00048067154 -0.00087745581 0.0068274584 -0.004507988 -406.8854 0 1391421 -406.8854 -406.8854 0.00052566303 0.00082493767 0.0033343461 -0.0025822947 -406.8854 0 Loop time of 0.271979 on 1 procs for 497 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.88451589 -406.885397252 -406.885397252 Force two-norm initial, final = 0.409574 4.07474e-06 Force max component initial, final = 0.373993 2.85906e-06 Final line search alpha, max atom move = 1 2.85906e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21226 | 0.21226 | 0.21226 | 0.0 | 78.04 Neigh | 0.016849 | 0.016849 | 0.016849 | 0.0 | 6.19 Comm | 0.01093 | 0.01093 | 0.01093 | 0.0 | 4.02 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.16 Other | | 0.0314 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391421 -406.94011 -406.94011 -90.621204 244.40569 51.19767 -567.46697 -406.94011 0 1391500 -406.94155 -406.94155 -13.817291 -13.926968 -20.238792 -7.2861146 -406.94155 0 1391600 -406.94157 -406.94157 3.2044239 -10.990206 16.332876 4.2706022 -406.94157 0 1391700 -406.94158 -406.94158 0.55703579 0.88334418 0.46415417 0.32360902 -406.94158 0 1391800 -406.94158 -406.94158 0.86423074 2.1421905 0.3027259 0.14777582 -406.94158 0 1391900 -406.94158 -406.94158 0.010593594 0.040226645 -0.027154448 0.018708585 -406.94158 0 1392000 -406.94158 -406.94158 0.00039381656 -0.00012146342 0.0005033598 0.00079955331 -406.94158 0 1392069 -406.94158 -406.94158 -0.0017527683 0.0011717204 -0.00326773 -0.0031622952 -406.94158 0 Loop time of 0.337272 on 1 procs for 648 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.940105919 -406.941576602 -406.941576602 Force two-norm initial, final = 0.552385 4.06752e-06 Force max component initial, final = 0.486571 2.80158e-06 Final line search alpha, max atom move = 1 2.80158e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25458 | 0.25458 | 0.25458 | 0.0 | 75.48 Neigh | 0.031703 | 0.031703 | 0.031703 | 0.0 | 9.40 Comm | 0.013388 | 0.013388 | 0.013388 | 0.0 | 3.97 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.03 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.16 Other | | 0.03697 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392069 -407.01421 -407.01421 -51.06127 395.91824 86.465223 -635.56727 -407.01421 0 1392100 -407.01593 -407.01593 -57.574003 -4.3235461 -132.12538 -36.273081 -407.01593 0 1392200 -407.01608 -407.01608 -1.0028007 0.084299379 1.4233443 -4.5160458 -407.01608 0 1392300 -407.01608 -407.01608 0.96597876 0.41298014 2.067574 0.4173821 -407.01608 0 1392400 -407.01608 -407.01608 -0.085002878 0.12942234 -0.27771859 -0.10671237 -407.01608 0 1392500 -407.01608 -407.01608 -0.00051957761 -0.0022631731 9.7652461e-05 0.00060678784 -407.01608 0 1392600 -407.01608 -407.01608 -0.00033930248 -0.00043529061 -0.00022973555 -0.00035288129 -407.01608 0 1392700 -407.01608 -407.01608 -3.0046746e-06 -6.8974883e-08 -5.3698806e-06 -3.5751682e-06 -407.01608 0 1392800 -407.01608 -407.01608 -1.9977616e-09 3.2332922e-09 -1.8899977e-08 9.6734002e-09 -407.01608 0 1392850 -407.01608 -407.01608 -5.6214187e-08 -5.2285894e-08 -7.1004104e-08 -4.5352563e-08 -407.01608 0 Loop time of 0.338275 on 1 procs for 781 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.014207777 -407.016078163 -407.016078163 Force two-norm initial, final = 0.667712 8.50883e-11 Force max component initial, final = 0.544888 6.08688e-11 Final line search alpha, max atom move = 1 6.08688e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27108 | 0.27108 | 0.27108 | 0.0 | 80.13 Neigh | 0.013704 | 0.013704 | 0.013704 | 0.0 | 4.05 Comm | 0.013517 | 0.013517 | 0.013517 | 0.0 | 4.00 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.04 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.15 Other | | 0.03932 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392850 -407.1056 -407.1056 35.638992 603.84665 133.75557 -630.68524 -407.1056 0 1392900 -407.10744 -407.10744 -20.548539 -40.785087 1.6390546 -22.499586 -407.10744 0 1393000 -407.10754 -407.10754 1.3151687 1.2541135 1.3326893 1.3587034 -407.10754 0 1393100 -407.10754 -407.10754 0.57043357 -0.15898042 -0.34839513 2.2186762 -407.10754 0 1393200 -407.10754 -407.10754 0.14451564 -0.098591099 0.078728588 0.45340942 -407.10754 0 1393300 -407.10754 -407.10754 0.088349269 0.020891638 -0.013179474 0.25733564 -407.10754 0 1393400 -407.10754 -407.10754 0.0091444224 0.033851716 -0.041190436 0.034771987 -407.10754 0 1393448 -407.10754 -407.10754 0.0040065723 0.016157868 -0.0095233878 0.0053852364 -407.10754 0 Loop time of 0.270154 on 1 procs for 598 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.105597188 -407.107537741 -407.107537741 Force two-norm initial, final = 0.775542 1.74001e-05 Force max component initial, final = 0.540638 1.38455e-05 Final line search alpha, max atom move = 1 1.38455e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20903 | 0.20903 | 0.20903 | 0.0 | 77.38 Neigh | 0.019436 | 0.019436 | 0.019436 | 0.0 | 7.19 Comm | 0.011094 | 0.011094 | 0.011094 | 0.0 | 4.11 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.16 Other | | 0.03009 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393448 -407.2132 -407.2132 162.38962 873.33115 187.2975 -573.45978 -407.2132 0 1393500 -407.21491 -407.21491 -15.431172 -38.794804 -42.225607 34.726896 -407.21491 0 1393600 -407.21497 -407.21497 0.99596369 1.0565316 7.4696045 -5.538245 -407.21497 0 1393700 -407.21498 -407.21498 0.37807175 0.39989916 0.68936716 0.044948942 -407.21498 0 1393800 -407.21498 -407.21498 0.010923598 -0.50501432 0.55618788 -0.018402763 -407.21498 0 1393900 -407.21498 -407.21498 -0.00068789966 0.00069839633 0.00013835819 -0.0029004535 -407.21498 0 1394000 -407.21498 -407.21498 0.00031664204 0.00047778071 -1.6047639e-05 0.00048819305 -407.21498 0 1394018 -407.21498 -407.21498 5.3253444e-05 5.9014066e-06 1.2258926e-05 0.0001416 -407.21498 0 Loop time of 0.249216 on 1 procs for 570 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 = -407.213203006 -407.214977749 -407.214977749 Force two-norm initial, final = 0.922682 1.30386e-07 Force max component initial, final = 0.748591 1.21421e-07 Final line search alpha, max atom move = 1 1.21421e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19112 | 0.19112 | 0.19112 | 0.0 | 76.69 Neigh | 0.018276 | 0.018276 | 0.018276 | 0.0 | 7.33 Comm | 0.010582 | 0.010582 | 0.010582 | 0.0 | 4.25 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.03 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.16 Other | | 0.02876 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394018 -407.3346 -407.3346 374.57388 1294.0968 254.52468 -424.8999 -407.3346 0 1394100 -407.33594 -407.33594 3.3429643 3.5125628 2.9494877 3.5668425 -407.33594 0 1394200 -407.33596 -407.33596 0.91294803 0.99523359 0.85685267 0.88675782 -407.33596 0 1394300 -407.33596 -407.33596 0.9956887 1.4608957 0.63127695 0.89489342 -407.33596 0 1394400 -407.33596 -407.33596 -0.033088629 -0.0082686346 -0.1350698 0.044072543 -407.33596 0 1394500 -407.33596 -407.33596 -0.00086161332 -0.0017266052 0.00033524318 -0.0011934779 -407.33596 0 1394600 -407.33596 -407.33596 -2.5425829e-06 1.5031449e-05 1.3577325e-05 -3.6236523e-05 -407.33596 0 1394628 -407.33596 -407.33596 -4.4243834e-06 -7.4118277e-06 -1.5122377e-05 9.2610539e-06 -407.33596 0 Loop time of 0.259485 on 1 procs for 610 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.334604132 -407.335957509 -407.335957509 Force two-norm initial, final = 1.19362 2.89591e-08 Force max component initial, final = 1.10929 1.29673e-08 Final line search alpha, max atom move = 1 1.29673e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20435 | 0.20435 | 0.20435 | 0.0 | 78.75 Neigh | 0.013164 | 0.013164 | 0.013164 | 0.0 | 5.07 Comm | 0.010748 | 0.010748 | 0.010748 | 0.0 | 4.14 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.17 Other | | 0.03071 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9357 ave 9357 max 9357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9357 Ave neighs/atom = 80.6638 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394628 -407.46292 -407.46292 577.94895 1671.5968 310.33254 -248.08249 -407.46292 0 1394700 -407.4639 -407.4639 -9.2742186 -4.1791545 -5.1090095 -18.534492 -407.4639 0 1394800 -407.46391 -407.46391 -0.66868736 3.2727824 -3.6946726 -1.584172 -407.46391 0 1394900 -407.46391 -407.46391 -0.30971724 -0.22401109 0.043708378 -0.748849 -407.46391 0 1395000 -407.46391 -407.46391 0.14081603 -0.24955961 0.39073862 0.28126908 -407.46391 0 1395100 -407.46391 -407.46391 -0.033091781 -0.042058548 -0.079192981 0.021976185 -407.46391 0 1395200 -407.46391 -407.46391 -0.00070529281 0.0099801146 0.013202655 -0.025298648 -407.46391 0 1395300 -407.46391 -407.46391 0.0020331506 0.0086044375 0.0095137523 -0.012018738 -407.46391 0 1395400 -407.46391 -407.46391 -1.8750894e-06 1.7784156e-06 -5.0171848e-06 -2.3864991e-06 -407.46391 0 1395403 -407.46391 -407.46391 2.8862354e-05 3.0284193e-05 2.7204206e-05 2.9098662e-05 -407.46391 0 Loop time of 0.323603 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.462919111 -407.463907774 -407.463907774 Force two-norm initial, final = 1.47477 4.29772e-08 Force max component initial, final = 1.43317 2.59504e-08 Final line search alpha, max atom move = 1 2.59504e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25935 | 0.25935 | 0.25935 | 0.0 | 80.15 Neigh | 0.011699 | 0.011699 | 0.011699 | 0.0 | 3.62 Comm | 0.013168 | 0.013168 | 0.013168 | 0.0 | 4.07 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.17 Other | | 0.03874 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395403 -407.58336 -407.58336 562.97891 1596.5725 295.84184 -203.47757 -407.58336 0 1395500 -407.58416 -407.58416 4.8712082 1.2638085 7.6053268 5.7444893 -407.58416 0 1395600 -407.58417 -407.58417 0.2314823 0.27698681 0.11877084 0.29868927 -407.58417 0 1395700 -407.58417 -407.58417 -0.040014115 -0.051116869 -0.032870634 -0.03605484 -407.58417 0 1395800 -407.58417 -407.58417 0.00049415858 -0.0021301408 0.0016236617 0.0019889549 -407.58417 0 1395900 -407.58417 -407.58417 2.3149883e-08 -2.1772822e-07 3.2732948e-07 -4.0151606e-08 -407.58417 0 1396000 -407.58417 -407.58417 3.2466589e-09 4.674091e-09 1.5769327e-09 3.4889531e-09 -407.58417 0 1396100 -407.58417 -407.58417 6.0622564e-09 1.0654356e-09 6.6895422e-09 1.0431791e-08 -407.58417 0 1396153 -407.58417 -407.58417 1.2182945e-09 3.5798974e-09 -2.4420331e-09 2.5170193e-09 -407.58417 0 Loop time of 0.314728 on 1 procs for 750 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 = -407.583356601 -407.5841658 -407.5841658 Force two-norm initial, final = 1.4046 4.43078e-12 Force max component initial, final = 1.36936 3.06886e-12 Final line search alpha, max atom move = 1 3.06886e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25382 | 0.25382 | 0.25382 | 0.0 | 80.65 Neigh | 0.0096786 | 0.0096786 | 0.0096786 | 0.0 | 3.08 Comm | 0.012628 | 0.012628 | 0.012628 | 0.0 | 4.01 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.18 Other | | 0.03796 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396153 -407.68254 -407.68254 252.6472 861.24017 263.72219 -367.02075 -407.68254 0 1396200 -407.68352 -407.68352 -29.98858 -16.031515 -60.875119 -13.059105 -407.68352 0 1396300 -407.68357 -407.68357 -2.5167245 -0.54158064 -4.8426175 -2.1659754 -407.68357 0 1396400 -407.68357 -407.68357 -0.047484556 -0.10884099 0.004366547 -0.037979227 -407.68357 0 1396500 -407.68357 -407.68357 0.039952315 0.10102938 0.013239215 0.0055883552 -407.68357 0 1396600 -407.68357 -407.68357 0.0013409122 -0.0057514623 -0.024079098 0.033853297 -407.68357 0 1396700 -407.68357 -407.68357 -7.9217242e-05 -0.00027559863 -6.8853423e-05 0.00010680033 -407.68357 0 1396800 -407.68357 -407.68357 -1.7827215e-05 -1.2084286e-05 -2.4299662e-05 -1.7097697e-05 -407.68357 0 1396848 -407.68357 -407.68357 -1.1643166e-05 1.0561459e-05 -2.5131855e-05 -2.0359103e-05 -407.68357 0 Loop time of 0.298179 on 1 procs for 695 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.682537611 -407.683568721 -407.683568721 Force two-norm initial, final = 0.841117 3.05407e-08 Force max component initial, final = 0.738955 2.15673e-08 Final line search alpha, max atom move = 1 2.15673e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23636 | 0.23636 | 0.23636 | 0.0 | 79.27 Neigh | 0.013883 | 0.013883 | 0.013883 | 0.0 | 4.66 Comm | 0.012139 | 0.012139 | 0.012139 | 0.0 | 4.07 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.18 Other | | 0.03518 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396848 -407.76595 -407.76595 -191.85796 -232.47729 303.89781 -646.99441 -407.76595 0 1396900 -407.7683 -407.7683 -54.768491 -13.502583 -99.321192 -51.481697 -407.7683 0 1397000 -407.7684 -407.7684 3.7572353 3.1180151 7.6105853 0.54310541 -407.7684 0 1397100 -407.76841 -407.76841 -0.20027767 -0.073944171 -0.13508571 -0.39180314 -407.76841 0 1397200 -407.76841 -407.76841 0.014765761 -0.036657066 0.25206235 -0.171108 -407.76841 0 1397300 -407.76841 -407.76841 -0.0086702114 -0.10456499 -0.034221551 0.11277591 -407.76841 0 1397400 -407.76841 -407.76841 -0.00016205105 -0.00016612933 -5.4833252e-05 -0.00026519057 -407.76841 0 1397500 -407.76841 -407.76841 -4.4359344e-06 2.2509971e-05 9.0057207e-06 -4.4823494e-05 -407.76841 0 1397600 -407.76841 -407.76841 -2.8995201e-09 -9.9441774e-09 -3.0047502e-09 4.2503674e-09 -407.76841 0 1397678 -407.76841 -407.76841 -4.1266422e-09 -1.7895985e-10 -5.5205702e-09 -6.6803965e-09 -407.76841 0 Loop time of 0.357286 on 1 procs for 830 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.765946692 -407.768407078 -407.768407078 Force two-norm initial, final = 0.669678 7.51521e-12 Force max component initial, final = 0.555214 5.73344e-12 Final line search alpha, max atom move = 1 5.73344e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28397 | 0.28397 | 0.28397 | 0.0 | 79.48 Neigh | 0.016334 | 0.016334 | 0.016334 | 0.0 | 4.57 Comm | 0.01459 | 0.01459 | 0.01459 | 0.0 | 4.08 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.18 Other | | 0.04164 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397678 -407.84375 -407.84375 -516.75205 -1086.5626 374.75107 -838.44461 -407.84375 0 1397700 -407.84724 -407.84724 36.061307 59.592179 49.677202 -1.0854604 -407.84724 0 1397800 -407.84766 -407.84766 0.91042643 1.4669647 -2.5806712 3.8449858 -407.84766 0 1397900 -407.84768 -407.84768 0.19913613 -0.004047869 0.56133222 0.040124047 -407.84768 0 1398000 -407.84768 -407.84768 -0.029747904 -0.016030726 -0.29939264 0.22617965 -407.84768 0 1398100 -407.84768 -407.84768 0.071855177 0.061866794 0.093768776 0.059929961 -407.84768 0 1398200 -407.84768 -407.84768 1.9149457e-05 0.00030106501 9.6796672e-06 -0.0002532963 -407.84768 0 1398300 -407.84768 -407.84768 6.8387881e-07 -8.3369793e-07 1.1406303e-06 1.744704e-06 -407.84768 0 1398334 -407.84768 -407.84768 9.3787345e-07 -1.2428934e-06 1.2318861e-05 -8.262347e-06 -407.84768 0 Loop time of 0.2816 on 1 procs for 656 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.843752481 -407.847679322 -407.847679322 Force two-norm initial, final = 1.24129 1.28169e-08 Force max component initial, final = 0.932261 1.05602e-08 Final line search alpha, max atom move = 1 1.05602e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22017 | 0.22017 | 0.22017 | 0.0 | 78.19 Neigh | 0.016053 | 0.016053 | 0.016053 | 0.0 | 5.70 Comm | 0.011793 | 0.011793 | 0.011793 | 0.0 | 4.19 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.17 Other | | 0.03302 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398334 -407.90841 -407.90841 -577.00785 -1406.6401 449.27361 -773.65711 -407.90841 0 1398400 -407.91178 -407.91178 1.1982662 -3.1314341 6.8285297 -0.10229689 -407.91178 0 1398500 -407.91185 -407.91185 -12.569239 -15.861014 -3.3316715 -18.515031 -407.91185 0 1398600 -407.91185 -407.91185 -0.4097804 -0.70646923 0.13019352 -0.65306549 -407.91185 0 1398700 -407.91185 -407.91185 -0.002077059 0.0072090233 -0.026797211 0.013357011 -407.91185 0 1398800 -407.91185 -407.91185 -0.001079596 -0.0012557834 -0.00042108456 -0.0015619199 -407.91185 0 1398900 -407.91185 -407.91185 -3.196924e-05 9.9940951e-05 2.8969717e-06 -0.00019874564 -407.91185 0 1399000 -407.91185 -407.91185 -1.6042585e-06 -1.6605158e-06 -1.3274986e-06 -1.8247613e-06 -407.91185 0 1399100 -407.91185 -407.91185 -3.7637554e-08 -6.3198529e-08 -4.7801884e-08 -1.9122495e-09 -407.91185 0 1399123 -407.91185 -407.91185 -2.184575e-09 2.7848745e-09 -1.5743195e-09 -7.7642798e-09 -407.91185 0 Loop time of 0.339687 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.908410131 -407.911850014 -407.911850014 Force two-norm initial, final = 1.44464 7.9999e-12 Force max component initial, final = 1.20644 6.65813e-12 Final line search alpha, max atom move = 1 6.65813e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26623 | 0.26623 | 0.26623 | 0.0 | 78.38 Neigh | 0.018848 | 0.018848 | 0.018848 | 0.0 | 5.55 Comm | 0.013931 | 0.013931 | 0.013931 | 0.0 | 4.10 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.17 Other | | 0.03999 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399123 -407.94635 -407.94635 -350.30154 -1214.1437 582.99516 -419.75604 -407.94635 0 1399200 -407.94808 -407.94808 -27.638114 -17.088496 -38.886192 -26.939654 -407.94808 0 1399300 -407.94811 -407.94811 -3.3818076 -2.1260597 -3.6048582 -4.4145047 -407.94811 0 1399400 -407.94811 -407.94811 0.13599812 -0.66999041 1.7127781 -0.63479335 -407.94811 0 1399500 -407.94811 -407.94811 -0.0058295687 -0.01658219 -0.039430747 0.03852423 -407.94811 0 1399600 -407.94811 -407.94811 -0.022910687 -0.023109254 -0.02579168 -0.019831126 -407.94811 0 1399628 -407.94811 -407.94811 -5.4270837e-05 -4.3667921e-05 0.00098811891 -0.0011072635 -407.94811 0 Loop time of 0.215947 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.946350758 -407.948111216 -407.948111216 Force two-norm initial, final = 1.21707 3.239e-06 Force max component initial, final = 1.04095 9.49208e-07 Final line search alpha, max atom move = 1 9.49208e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16852 | 0.16852 | 0.16852 | 0.0 | 78.04 Neigh | 0.012654 | 0.012654 | 0.012654 | 0.0 | 5.86 Comm | 0.0090542 | 0.0090542 | 0.0090542 | 0.0 | 4.19 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.16 Other | | 0.02533 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399628 -407.95223 -407.95223 37.858352 -702.09454 745.96146 69.708128 -407.95223 0 1399700 -407.95293 -407.95293 11.658836 15.074994 18.405631 1.4958833 -407.95293 0 1399800 -407.95294 -407.95294 -1.8469471 -2.9874342 1.562333 -4.11574 -407.95294 0 1399900 -407.95294 -407.95294 -0.39943795 -1.710319 -0.93468331 1.4466885 -407.95294 0 1400000 -407.95294 -407.95294 0.10357341 0.072374713 0.058053069 0.18029244 -407.95294 0 1400100 -407.95294 -407.95294 0.11648266 -0.023401697 0.19942736 0.1734223 -407.95294 0 1400200 -407.95294 -407.95294 0.19209668 0.064880035 0.44947723 0.061932787 -407.95294 0 1400300 -407.95294 -407.95294 0.050119909 0.073639652 0.0076144582 0.069105616 -407.95294 0 1400380 -407.95294 -407.95294 0.011105315 0.059848137 -0.041819584 0.015287392 -407.95294 0 Loop time of 0.301861 on 1 procs for 752 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.952233406 -407.952943291 -407.952943291 Force two-norm initial, final = 0.88366 6.93288e-05 Force max component initial, final = 0.639422 5.13323e-05 Final line search alpha, max atom move = 1 5.13323e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23463 | 0.23463 | 0.23463 | 0.0 | 77.73 Neigh | 0.015636 | 0.015636 | 0.015636 | 0.0 | 5.18 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 4.36 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.18 Other | | 0.03783 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400380 -407.99803 -407.99803 -456.65295 -220.4896 -575.17826 -574.29098 -407.99803 0 1400400 -407.9993 -407.9993 -11.238136 -115.59465 13.422687 68.457555 -407.9993 0 1400500 -407.99954 -407.99954 1.8327601 -2.6464803 7.5158766 0.62888388 -407.99954 0 1400600 -407.99955 -407.99955 -2.2168619 -3.0017359 -2.0459204 -1.6029295 -407.99955 0 1400700 -407.99955 -407.99955 -0.021506363 -0.029161966 -0.00057088615 -0.034786238 -407.99955 0 1400800 -407.99955 -407.99955 8.5144609e-08 1.676788e-05 1.1696212e-05 -2.8208659e-05 -407.99955 0 1400900 -407.99955 -407.99955 1.2067604e-07 2.1131048e-07 -7.0301464e-09 1.5774778e-07 -407.99955 0 1401000 -407.99955 -407.99955 -1.9636369e-08 -2.8372179e-08 -1.2971554e-08 -1.7565373e-08 -407.99955 0 1401009 -407.99955 -407.99955 9.3203463e-09 7.0956035e-09 1.6360458e-08 4.5049775e-09 -407.99955 0 Loop time of 0.278437 on 1 procs for 629 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.998025572 -407.999549167 -407.999549167 Force two-norm initial, final = 0.737921 2.16078e-11 Force max component initial, final = 0.49305 1.40232e-11 Final line search alpha, max atom move = 1 1.40232e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2131 | 0.2131 | 0.2131 | 0.0 | 76.54 Neigh | 0.020441 | 0.020441 | 0.020441 | 0.0 | 7.34 Comm | 0.011883 | 0.011883 | 0.011883 | 0.0 | 4.27 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.20 Other | | 0.03234 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401009 -407.98091 -407.98091 299.51505 -282.41066 812.59538 368.36042 -407.98091 0 1401100 -407.98201 -407.98201 -16.543253 -18.361683 -5.0682635 -26.199813 -407.98201 0 1401200 -407.98202 -407.98202 0.34616258 1.5631582 -2.3887493 1.8640788 -407.98202 0 1401300 -407.98202 -407.98202 -0.032096034 -0.33737874 0.61560482 -0.37451419 -407.98202 0 1401400 -407.98202 -407.98202 0.18000988 0.26541672 0.0996187 0.17499423 -407.98202 0 1401500 -407.98202 -407.98202 0.0052196699 -0.0099360846 0.012372576 0.013222518 -407.98202 0 1401590 -407.98202 -407.98202 0.0056173993 0.0029921695 0.0086717287 0.0051882996 -407.98202 0 Loop time of 0.239389 on 1 procs for 581 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.980908794 -407.982022558 -407.982022558 Force two-norm initial, final = 0.812017 9.06061e-06 Force max component initial, final = 0.69636 7.42921e-06 Final line search alpha, max atom move = 1 7.42921e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18416 | 0.18416 | 0.18416 | 0.0 | 76.93 Neigh | 0.014689 | 0.014689 | 0.014689 | 0.0 | 6.14 Comm | 0.01053 | 0.01053 | 0.01053 | 0.0 | 4.40 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.19 Other | | 0.02949 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401590 -407.93909 -407.93909 496.01969 -32.89653 905.7498 615.20581 -407.93909 0 1401600 -407.94067 -407.94067 41.355664 18.557265 69.668872 35.840856 -407.94067 0 1401700 -407.94108 -407.94108 -3.3287139 -15.622239 7.5498731 -1.9137755 -407.94108 0 1401800 -407.94109 -407.94109 0.30875108 1.5076834 -0.17957003 -0.40186018 -407.94109 0 1401900 -407.94109 -407.94109 0.071282851 0.089729803 0.022594226 0.10152452 -407.94109 0 1402000 -407.94109 -407.94109 0.062012972 0.081833184 0.03442506 0.069780673 -407.94109 0 1402055 -407.94109 -407.94109 -0.00027221524 -0.00050861769 -5.1771539e-05 -0.00025625649 -407.94109 0 Loop time of 0.197767 on 1 procs for 465 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 = -407.939092804 -407.941092529 -407.941092529 Force two-norm initial, final = 0.956098 1.14617e-06 Force max component initial, final = 0.776348 4.36213e-07 Final line search alpha, max atom move = 1 4.36213e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14935 | 0.14935 | 0.14935 | 0.0 | 75.52 Neigh | 0.016058 | 0.016058 | 0.016058 | 0.0 | 8.12 Comm | 0.0086925 | 0.0086925 | 0.0086925 | 0.0 | 4.40 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.17 Other | | 0.02327 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402055 -407.88022 -407.88022 535.17431 -21.569891 917.63994 709.4529 -407.88022 0 1402100 -407.88258 -407.88258 0.84825301 -30.841891 26.244788 7.1418623 -407.88258 0 1402200 -407.88267 -407.88267 -0.6645773 0.14804134 -0.71813579 -1.4236374 -407.88267 0 1402300 -407.88267 -407.88267 -0.89224089 -0.6023372 -2.1316862 0.057300765 -407.88267 0 1402400 -407.88267 -407.88267 -0.012547828 -0.04542203 0.013503731 -0.0057251859 -407.88267 0 1402500 -407.88267 -407.88267 0.0043163142 0.0048322859 0.0043273758 0.0037892809 -407.88267 0 1402600 -407.88267 -407.88267 -2.2557543e-06 1.8537164e-05 -1.9213491e-05 -6.0909365e-06 -407.88267 0 1402619 -407.88267 -407.88267 1.7263818e-06 -1.6232894e-06 4.5458479e-06 2.2565869e-06 -407.88267 0 Loop time of 0.234066 on 1 procs for 564 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 = -407.880216223 -407.882668041 -407.882668041 Force two-norm initial, final = 1.01388 5.67878e-09 Force max component initial, final = 0.786795 3.89745e-09 Final line search alpha, max atom move = 1 3.89745e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18068 | 0.18068 | 0.18068 | 0.0 | 77.19 Neigh | 0.014266 | 0.014266 | 0.014266 | 0.0 | 6.09 Comm | 0.010106 | 0.010106 | 0.010106 | 0.0 | 4.32 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.17 Other | | 0.02854 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402619 -407.81288 -407.81288 419.44621 -176.15262 796.72781 637.76344 -407.81288 0 1402700 -407.8149 -407.8149 -47.979269 -44.809776 -11.374097 -87.753933 -407.8149 0 1402800 -407.81494 -407.81494 2.7007983 1.6093593 5.2618265 1.2312092 -407.81494 0 1402900 -407.81494 -407.81494 0.37866047 0.67418433 -0.40746323 0.86926032 -407.81494 0 1403000 -407.81494 -407.81494 0.11841986 -0.36007125 1.4726037 -0.75727287 -407.81494 0 1403100 -407.81494 -407.81494 -0.034186463 -0.098405035 0.015549121 -0.019703476 -407.81494 0 1403160 -407.81494 -407.81494 -0.01417081 -0.05618533 -0.029858197 0.043531098 -407.81494 0 Loop time of 0.22695 on 1 procs for 541 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.812880602 -407.8149376 -407.8149376 Force two-norm initial, final = 0.905034 6.72076e-05 Force max component initial, final = 0.683374 4.82203e-05 Final line search alpha, max atom move = 1 4.82203e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17293 | 0.17293 | 0.17293 | 0.0 | 76.20 Neigh | 0.016491 | 0.016491 | 0.016491 | 0.0 | 7.27 Comm | 0.0099673 | 0.0099673 | 0.0099673 | 0.0 | 4.39 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.18 Other | | 0.0271 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403160 -407.74874 -407.74874 238.66861 -364.54571 602.33936 478.21218 -407.74874 0 1403200 -407.7499 -407.7499 -44.309968 -3.0706748 -30.48543 -99.373799 -407.7499 0 1403300 -407.74996 -407.74996 0.041723864 -5.5523752 9.3290117 -3.6514649 -407.74996 0 1403400 -407.74996 -407.74996 -0.36083856 1.442176 -0.41144175 -2.11325 -407.74996 0 1403500 -407.74996 -407.74996 -0.10317865 -0.14169402 -0.039599298 -0.12824264 -407.74996 0 1403600 -407.74996 -407.74996 -0.00063153937 -0.00035431584 -1.2137338e-05 -0.0015281649 -407.74996 0 1403700 -407.74996 -407.74996 2.637291e-05 3.7646482e-06 3.7907757e-05 3.7446326e-05 -407.74996 0 1403800 -407.74996 -407.74996 -1.6655788e-07 -1.098007e-07 -1.4719826e-07 -2.426747e-07 -407.74996 0 1403826 -407.74996 -407.74996 -8.6403048e-09 4.684174e-08 -1.6793557e-07 9.5172917e-08 -407.74996 0 Loop time of 0.280897 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.748744718 -407.749963275 -407.749963275 Force two-norm initial, final = 0.740906 1.71554e-10 Force max component initial, final = 0.516805 1.44068e-10 Final line search alpha, max atom move = 1 1.44068e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21468 | 0.21468 | 0.21468 | 0.0 | 76.43 Neigh | 0.019629 | 0.019629 | 0.019629 | 0.0 | 6.99 Comm | 0.012267 | 0.012267 | 0.012267 | 0.0 | 4.37 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.17 Other | | 0.03374 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403826 -407.69834 -407.69834 102.16733 -417.02666 394.10138 329.42727 -407.69834 0 1403900 -407.69891 -407.69891 -2.3503931 -2.0601851 1.4215317 -6.412526 -407.69891 0 1404000 -407.69892 -407.69892 -4.8216937 -2.7340955 -9.8912207 -1.839765 -407.69892 0 1404100 -407.69892 -407.69892 -0.36982469 0.18105177 -1.4474638 0.15693792 -407.69892 0 1404200 -407.69892 -407.69892 -0.51939104 -0.61976059 -0.63915446 -0.29925808 -407.69892 0 1404300 -407.69892 -407.69892 -0.10894724 -0.10241986 -0.088918327 -0.13550353 -407.69892 0 1404400 -407.69892 -407.69892 -0.0059796506 0.016859635 -0.012847796 -0.021950791 -407.69892 0 1404500 -407.69892 -407.69892 -0.0016427531 0.0036026541 0.009738084 -0.018268997 -407.69892 0 1404574 -407.69892 -407.69892 2.2452522e-06 -0.00042581229 -0.00051442801 0.00094697605 -407.69892 0 Loop time of 0.317787 on 1 procs for 748 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.698342621 -407.698921845 -407.698921845 Force two-norm initial, final = 0.573519 1.09955e-06 Force max component initial, final = 0.357882 8.1264e-07 Final line search alpha, max atom move = 1 8.1264e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25036 | 0.25036 | 0.25036 | 0.0 | 78.78 Neigh | 0.013321 | 0.013321 | 0.013321 | 0.0 | 4.19 Comm | 0.013567 | 0.013567 | 0.013567 | 0.0 | 4.27 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.19 Other | | 0.03985 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404574 -407.66559 -407.66559 12.032146 -351.58114 177.4726 210.20498 -407.66559 0 1404600 -407.66576 -407.66576 -3.9879319 -4.5390129 -2.6137622 -4.8110207 -407.66576 0 1404700 -407.66577 -407.66577 0.026742081 -0.24783662 0.68316263 -0.35509977 -407.66577 0 1404800 -407.66577 -407.66577 -0.094513843 -0.24954726 -0.072844541 0.03885027 -407.66577 0 1404900 -407.66577 -407.66577 -0.18772762 -0.234151 -0.31210909 -0.016922768 -407.66577 0 1405000 -407.66577 -407.66577 0.012711616 0.0075880348 0.01141877 0.019128045 -407.66577 0 1405055 -407.66577 -407.66577 -0.0059348737 -0.002676677 -0.0083811157 -0.0067468284 -407.66577 0 Loop time of 0.192539 on 1 procs for 481 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.66558731 -407.665773528 -407.665773528 Force two-norm initial, final = 0.385425 1.45496e-05 Force max component initial, final = 0.30175 7.19238e-06 Final line search alpha, max atom move = 1 7.19238e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15379 | 0.15379 | 0.15379 | 0.0 | 79.87 Neigh | 0.0058649 | 0.0058649 | 0.0058649 | 0.0 | 3.05 Comm | 0.0081458 | 0.0081458 | 0.0081458 | 0.0 | 4.23 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.03 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.18 Other | | 0.02433 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1405055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405055 -407.64858 -407.64858 -20.772049 -220.94478 20.49781 138.13083 -407.64858 0 1405100 -407.64863 -407.64863 -2.7674687 -4.3403342 -1.9715337 -1.9905382 -407.64863 0 1405200 -407.64863 -407.64863 -0.58137737 -0.081778815 -0.11868672 -1.5436666 -407.64863 0 1405300 -407.64863 -407.64863 -0.35306411 -0.32888252 0.22337293 -0.95368274 -407.64863 0 1405400 -407.64863 -407.64863 -0.17746876 -0.23406269 -0.31004376 0.011700181 -407.64863 0 1405419 -407.64863 -407.64863 0.046464614 0.041783176 0.10285645 -0.005245779 -407.64863 0 Loop time of 0.144258 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.648576341 -407.648631548 -407.648631548 Force two-norm initial, final = 0.22522 0.000103512 Force max component initial, final = 0.189633 8.82757e-05 Final line search alpha, max atom move = 1 8.82757e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11582 | 0.11582 | 0.11582 | 0.0 | 80.29 Neigh | 0.0038543 | 0.0038543 | 0.0038543 | 0.0 | 2.67 Comm | 0.0060978 | 0.0060978 | 0.0060978 | 0.0 | 4.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.18 Other | | 0.01818 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 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 : 1405419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405419 -407.64597 -407.64597 37.349987 -24.754041 0.35704604 136.44696 -407.64597 0 1405500 -407.646 -407.646 -0.83167997 -1.2999208 -1.2079746 0.012855557 -407.646 0 1405600 -407.646 -407.646 0.24535075 -0.12937136 0.31018543 0.55523818 -407.646 0 1405700 -407.646 -407.646 0.18011748 0.38047043 0.044562612 0.1153194 -407.646 0 1405800 -407.646 -407.646 0.042101202 0.020253413 0.080702194 0.025347998 -407.646 0 1405900 -407.646 -407.646 0.0025311422 0.0068046601 -0.0014576088 0.0022463753 -407.646 0 1406000 -407.646 -407.646 0.00062103929 -0.0033371804 0.0042547496 0.00094554871 -407.646 0 1406043 -407.646 -407.646 -0.0051391963 -0.0039184403 -0.016723273 0.0052241242 -407.646 0 Loop time of 0.250188 on 1 procs for 624 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.64596502 -407.646000752 -407.646000752 Force two-norm initial, final = 0.120141 1.57068e-05 Force max component initial, final = 0.117108 1.43537e-05 Final line search alpha, max atom move = 1 1.43537e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2009 | 0.2009 | 0.2009 | 0.0 | 80.30 Neigh | 0.0064631 | 0.0064631 | 0.0064631 | 0.0 | 2.58 Comm | 0.010469 | 0.010469 | 0.010469 | 0.0 | 4.18 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.19 Other | | 0.0318 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1406043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406043 -407.65756 -407.65756 112.95183 185.38459 9.8550662 143.61585 -407.65756 0 1406100 -407.6576 -407.6576 -0.43330731 0.5115085 -0.43327761 -1.3781528 -407.6576 0 1406200 -407.65761 -407.65761 -0.10525838 -0.082787358 -0.16402026 -0.068967523 -407.65761 0 1406300 -407.65761 -407.65761 -0.052691298 -0.043043335 -0.021144207 -0.093886352 -407.65761 0 1406400 -407.65761 -407.65761 -0.13864509 -0.049054085 -0.22000864 -0.14687255 -407.65761 0 1406500 -407.65761 -407.65761 -2.1152236e-06 4.2694472e-05 4.4154759e-05 -9.3194901e-05 -407.65761 0 1406572 -407.65761 -407.65761 4.4528489e-06 3.3044402e-06 8.474235e-06 1.5798716e-06 -407.65761 0 Loop time of 0.208194 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.657563544 -407.657606702 -407.657606702 Force two-norm initial, final = 0.202074 1.17823e-08 Force max component initial, final = 0.159113 7.2743e-09 Final line search alpha, max atom move = 1 7.2743e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16862 | 0.16862 | 0.16862 | 0.0 | 80.99 Neigh | 0.0040741 | 0.0040741 | 0.0040741 | 0.0 | 1.96 Comm | 0.0086489 | 0.0086489 | 0.0086489 | 0.0 | 4.15 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.03 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.19 Other | | 0.0264 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1406572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406572 -407.68455 -407.68455 101.10432 330.74015 -98.954484 71.527291 -407.68455 0 1406600 -407.68461 -407.68461 -0.4612719 -0.51226382 -3.0933036 2.2217517 -407.68461 0 1406700 -407.68461 -407.68461 -0.30396553 -0.31537882 -0.33795394 -0.25856383 -407.68461 0 1406800 -407.68461 -407.68461 0.037368561 0.014906014 -0.0074416738 0.10464134 -407.68461 0 1406900 -407.68461 -407.68461 0.0078872894 0.0042097354 0.0023049036 0.017147229 -407.68461 0 1407000 -407.68461 -407.68461 3.2560474e-07 -1.6158446e-06 2.3170531e-06 2.7560568e-07 -407.68461 0 1407100 -407.68461 -407.68461 -3.952052e-08 -4.6624613e-08 -2.7689447e-08 -4.4247501e-08 -407.68461 0 1407200 -407.68461 -407.68461 -4.372274e-08 -4.8724561e-08 -2.1601229e-08 -6.0842431e-08 -407.68461 0 1407300 -407.68461 -407.68461 -1.0462171e-08 -9.2555671e-09 -1.1970145e-08 -1.01608e-08 -407.68461 0 1407393 -407.68461 -407.68461 5.8294376e-09 1.9654648e-10 8.7795935e-09 8.5121729e-09 -407.68461 0 Loop time of 0.321519 on 1 procs for 821 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.684551185 -407.684612608 -407.684612608 Force two-norm initial, final = 0.303307 1.08846e-11 Force max component initial, final = 0.28389 7.53745e-12 Final line search alpha, max atom move = 1 7.53745e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26472 | 0.26472 | 0.26472 | 0.0 | 82.33 Neigh | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.30 Comm | 0.013243 | 0.013243 | 0.013243 | 0.0 | 4.12 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.04 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.19 Other | | 0.04188 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1407393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407393 -407.72863 -407.72863 -4.3620322 385.51703 -315.26874 -83.334389 -407.72863 0 1407400 -407.72887 -407.72887 -15.681226 -19.092456 -12.384106 -15.567115 -407.72887 0 1407500 -407.72889 -407.72889 -3.7477846 -4.4553036 -3.2927808 -3.4952694 -407.72889 0 1407600 -407.72889 -407.72889 -0.060112147 -0.044236437 -0.061844737 -0.074255267 -407.72889 0 1407700 -407.72889 -407.72889 -0.00018868786 -0.00012290355 4.7085939e-05 -0.00049024596 -407.72889 0 1407800 -407.72889 -407.72889 1.8627751e-06 1.0081985e-06 3.5891739e-06 9.9095279e-07 -407.72889 0 1407900 -407.72889 -407.72889 -2.2591561e-08 -1.8405424e-08 -2.8758373e-08 -2.0610887e-08 -407.72889 0 1407944 -407.72889 -407.72889 -5.4292296e-09 -8.0068373e-09 -1.4791329e-09 -6.8017186e-09 -407.72889 0 Loop time of 0.234904 on 1 procs for 551 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.728633271 -407.728892196 -407.728892196 Force two-norm initial, final = 0.437383 9.7944e-12 Force max component initial, final = 0.330926 6.87102e-12 Final line search alpha, max atom move = 1 6.87102e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18963 | 0.18963 | 0.18963 | 0.0 | 80.73 Neigh | 0.004375 | 0.004375 | 0.004375 | 0.0 | 1.86 Comm | 0.0097926 | 0.0097926 | 0.0097926 | 0.0 | 4.17 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.18 Other | | 0.0306 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1407944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407944 -407.78703 -407.78703 -180.46105 309.20021 -561.59175 -288.9916 -407.78703 0 1408000 -407.7878 -407.7878 -1.6064102 -5.9378593 11.570916 -10.452288 -407.7878 0 1408100 -407.78781 -407.78781 -0.43307748 -0.33120729 -0.63472523 -0.33329991 -407.78781 0 1408200 -407.78781 -407.78781 0.14871899 0.25950926 -0.11775429 0.30440199 -407.78781 0 1408300 -407.78781 -407.78781 0.41841409 -0.86252565 1.0485763 1.0691916 -407.78781 0 1408400 -407.78781 -407.78781 0.021711218 -0.027598158 -0.074562964 0.16729477 -407.78781 0 1408500 -407.78781 -407.78781 0.061480786 0.074339698 0.081530128 0.028572531 -407.78781 0 1408600 -407.78781 -407.78781 -0.012863337 0.078910103 -0.017144475 -0.10035564 -407.78781 0 1408700 -407.78781 -407.78781 0.0023800754 -0.026179971 0.019325276 0.013994921 -407.78781 0 1408800 -407.78781 -407.78781 0.00056714552 0.0006350156 0.0022415521 -0.0011751312 -407.78781 0 1408900 -407.78781 -407.78781 1.5090991e-05 -0.00015778176 0.00013013071 7.2924026e-05 -407.78781 0 1409000 -407.78781 -407.78781 3.8752695e-08 1.5205659e-07 -5.9840171e-08 2.4041667e-08 -407.78781 0 1409090 -407.78781 -407.78781 1.1701632e-08 -5.5192908e-08 4.6113829e-08 4.4183974e-08 -407.78781 0 Loop time of 0.451411 on 1 procs for 1146 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.787034858 -407.787811444 -407.787811444 Force two-norm initial, final = 0.613729 7.45871e-11 Force max component initial, final = 0.482056 4.73562e-11 Final line search alpha, max atom move = 1 4.73562e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36711 | 0.36711 | 0.36711 | 0.0 | 81.33 Neigh | 0.0063813 | 0.0063813 | 0.0063813 | 0.0 | 1.41 Comm | 0.018939 | 0.018939 | 0.018939 | 0.0 | 4.20 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.18 Other | | 0.058 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 1409090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409090 -407.84983 -407.84983 -393.28505 103.5819 -786.28673 -497.15031 -407.84983 0 1409100 -407.85125 -407.85125 7.5231866 121.03298 -102.43317 3.9697499 -407.85125 0 1409200 -407.85135 -407.85135 -2.2615049 5.6273599 -1.2514375 -11.160437 -407.85135 0 1409300 -407.85135 -407.85135 1.0894038 0.81577446 1.0648048 1.3876323 -407.85135 0 1409400 -407.85135 -407.85135 0.20781974 0.24033225 0.23046574 0.15266122 -407.85135 0 1409500 -407.85135 -407.85135 0.16449043 0.28635803 0.14263955 0.0644737 -407.85135 0 1409600 -407.85135 -407.85135 0.10275262 0.12432504 0.1521182 0.031814618 -407.85135 0 1409700 -407.85135 -407.85135 0.083742718 0.16780409 0.069070779 0.014353288 -407.85135 0 1409800 -407.85135 -407.85135 0.0024987262 -0.020620194 0.024593157 0.003523216 -407.85135 0 1409900 -407.85135 -407.85135 0.00024591271 0.00024617218 0.00012004994 0.00037151601 -407.85135 0 1410000 -407.85135 -407.85135 1.7573378e-06 -1.5002607e-05 3.7670024e-06 1.6507618e-05 -407.85135 0 1410039 -407.85135 -407.85135 -1.8970822e-06 -5.6428293e-07 -2.4606675e-06 -2.6662962e-06 -407.85135 0 Loop time of 0.385777 on 1 procs for 949 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.849829672 -407.851348712 -407.851348712 Force two-norm initial, final = 0.819426 3.45055e-09 Force max component initial, final = 0.674837 2.28794e-09 Final line search alpha, max atom move = 1 2.28794e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30441 | 0.30441 | 0.30441 | 0.0 | 78.91 Neigh | 0.016336 | 0.016336 | 0.016336 | 0.0 | 4.23 Comm | 0.016476 | 0.016476 | 0.016476 | 0.0 | 4.27 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.18 Other | | 0.04771 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410039 -407.90537 -407.90537 -500.35101 -28.224833 -884.45634 -588.37185 -407.90537 0 1410100 -407.9072 -407.9072 26.999399 37.055826 22.561651 21.380719 -407.9072 0 1410200 -407.90723 -407.90723 1.1435182 -0.7514921 3.9824426 0.19960415 -407.90723 0 1410300 -407.90723 -407.90723 0.66032517 0.076984755 -0.77858571 2.6825765 -407.90723 0 1410400 -407.90723 -407.90723 0.00011014315 -0.0074313271 0.0049279403 0.0028338163 -407.90723 0 1410500 -407.90723 -407.90723 -0.00013098283 -0.00023151929 -0.00016759431 6.1651104e-06 -407.90723 0 1410553 -407.90723 -407.90723 5.8377345e-06 0.00018690455 -0.00017195335 2.5619977e-06 -407.90723 0 Loop time of 0.218266 on 1 procs for 514 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.905372513 -407.907225882 -407.907225882 Force two-norm initial, final = 0.92948 2.22801e-07 Force max component initial, final = 0.758898 1.60289e-07 Final line search alpha, max atom move = 1 1.60289e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16793 | 0.16793 | 0.16793 | 0.0 | 76.94 Neigh | 0.014659 | 0.014659 | 0.014659 | 0.0 | 6.72 Comm | 0.0094349 | 0.0094349 | 0.0094349 | 0.0 | 4.32 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.18 Other | | 0.02579 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410553 -407.94565 -407.94565 -480.26228 -20.424272 -862.43417 -557.9284 -407.94565 0 1410600 -407.94724 -407.94724 -10.611992 -3.6846286 -44.375477 16.22413 -407.94724 0 1410700 -407.94727 -407.94727 -0.22372641 -0.29019911 -0.27421579 -0.10676433 -407.94727 0 1410800 -407.94727 -407.94727 -0.58729393 -0.34569866 -1.2657054 -0.15047775 -407.94727 0 1410900 -407.94727 -407.94727 -0.077028644 0.19362922 -0.11863604 -0.30607911 -407.94727 0 1411000 -407.94727 -407.94727 0.020678743 0.049943103 -0.015282991 0.027376118 -407.94727 0 1411100 -407.94727 -407.94727 0.0072702071 0.0056218512 0.0068607007 0.0093280693 -407.94727 0 1411200 -407.94727 -407.94727 -2.2437129e-05 -0.00025622536 -0.00090975963 0.0010986736 -407.94727 0 1411266 -407.94727 -407.94727 -0.00023405336 0.00029147469 -0.001263735 0.00027010028 -407.94727 0 Loop time of 0.289183 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.945652201 -407.947271747 -407.947271747 Force two-norm initial, final = 0.896907 1.19257e-06 Force max component initial, final = 0.739773 1.08417e-06 Final line search alpha, max atom move = 1 1.08417e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22855 | 0.22855 | 0.22855 | 0.0 | 79.03 Neigh | 0.011883 | 0.011883 | 0.011883 | 0.0 | 4.11 Comm | 0.012265 | 0.012265 | 0.012265 | 0.0 | 4.24 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.19 Other | | 0.03585 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411266 -407.96604 -407.96604 -333.94101 189.03979 -780.766 -410.09681 -407.96604 0 1411300 -407.96701 -407.96701 35.024244 52.547402 16.860762 35.664567 -407.96701 0 1411400 -407.96703 -407.96703 -0.89511724 -0.77438043 -0.78671022 -1.1242611 -407.96703 0 1411500 -407.96703 -407.96703 0.19544421 0.50869872 0.122325 -0.044691084 -407.96703 0 1411600 -407.96703 -407.96703 1.1962422 1.716871 0.40116874 1.4706869 -407.96703 0 1411700 -407.96703 -407.96703 0.10056605 0.030680916 0.1448382 0.12617903 -407.96703 0 1411800 -407.96703 -407.96703 0.033141369 -0.00082919253 0.040619754 0.059633545 -407.96703 0 1411900 -407.96703 -407.96703 0.061991073 0.10563239 0.086395422 -0.0060545912 -407.96703 0 1412000 -407.96703 -407.96703 -0.00073428129 -0.0035169648 -0.0048547167 0.0061688376 -407.96703 0 1412041 -407.96703 -407.96703 0.00033073795 0.0017304751 -0.00084264339 0.00010438215 -407.96703 0 Loop time of 0.322357 on 1 procs for 775 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.966044712 -407.967030896 -407.967030896 Force two-norm initial, final = 0.78313 4.41401e-06 Force max component initial, final = 0.669522 1.48314e-06 Final line search alpha, max atom move = 1 1.48314e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26195 | 0.26195 | 0.26195 | 0.0 | 81.26 Neigh | 0.007895 | 0.007895 | 0.007895 | 0.0 | 2.45 Comm | 0.01295 | 0.01295 | 0.01295 | 0.0 | 4.02 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.18 Other | | 0.0389 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412041 -407.96222 -407.96222 -70.94053 595.40712 -668.6897 -139.53901 -407.96222 0 1412100 -407.96271 -407.96271 3.5447705 3.000675 4.4089161 3.2247205 -407.96271 0 1412200 -407.96271 -407.96271 -1.2355084 -1.7131741 -0.53919572 -1.4541552 -407.96271 0 1412300 -407.96271 -407.96271 -0.6395374 -0.40211386 -0.74512196 -0.77137636 -407.96271 0 1412400 -407.96271 -407.96271 -0.099227118 -0.085308388 -0.20546877 -0.0069041983 -407.96271 0 1412500 -407.96271 -407.96271 0.074929255 0.029712997 0.11404341 0.081031355 -407.96271 0 1412600 -407.96271 -407.96271 0.00085486127 0.0025795233 -0.00046592023 0.00045098074 -407.96271 0 1412700 -407.96271 -407.96271 0.00053040331 0.0018612843 -0.00067410014 0.00040402573 -407.96271 0 1412800 -407.96271 -407.96271 -8.2793981e-05 -6.6086942e-05 -9.8916751e-05 -8.3378252e-05 -407.96271 0 1412808 -407.96271 -407.96271 -2.495675e-06 -2.2871683e-06 -2.519833e-06 -2.6800238e-06 -407.96271 0 Loop time of 0.316726 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.962216014 -407.962712065 -407.962712065 Force two-norm initial, final = 0.779538 3.96321e-09 Force max component initial, final = 0.573295 2.29766e-09 Final line search alpha, max atom move = 1 2.29766e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26095 | 0.26095 | 0.26095 | 0.0 | 82.39 Neigh | 0.0040462 | 0.0040462 | 0.0040462 | 0.0 | 1.28 Comm | 0.012459 | 0.012459 | 0.012459 | 0.0 | 3.93 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.18 Other | | 0.03859 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1412808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412808 -407.93003 -407.93003 297.63016 1139.6769 -527.55118 280.76479 -407.93003 0 1412900 -407.93133 -407.93133 -2.7236854 -0.24847138 -4.0262161 -3.8963686 -407.93133 0 1413000 -407.93133 -407.93133 0.99006495 -0.69979921 1.5505661 2.119428 -407.93133 0 1413100 -407.93133 -407.93133 -1.0619357 -1.4519441 -1.67138 -0.062483085 -407.93133 0 1413200 -407.93133 -407.93133 0.00055703481 0.0005597437 0.00051064389 0.00060071685 -407.93133 0 1413270 -407.93133 -407.93133 9.9685659e-06 1.6497604e-05 1.4662629e-05 -1.2545354e-06 -407.93133 0 Loop time of 0.200193 on 1 procs for 462 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.930027133 -407.931332463 -407.931332463 Force two-norm initial, final = 1.11066 1.96973e-08 Force max component initial, final = 0.97704 1.41353e-08 Final line search alpha, max atom move = 1 1.41353e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1592 | 0.1592 | 0.1592 | 0.0 | 79.52 Neigh | 0.0089962 | 0.0089962 | 0.0089962 | 0.0 | 4.49 Comm | 0.0081079 | 0.0081079 | 0.0081079 | 0.0 | 4.05 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.16 Other | | 0.02352 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413270 -407.86891 -407.86891 584.77095 1487.2722 -404.7168 671.75746 -407.86891 0 1413300 -407.872 -407.872 17.109674 43.931515 -59.820321 67.217829 -407.872 0 1413400 -407.87207 -407.87207 -1.8874759 -0.6728889 -4.3480156 -0.64152308 -407.87207 0 1413500 -407.87207 -407.87207 0.6008713 -2.6931502 3.7823325 0.71343157 -407.87207 0 1413600 -407.87207 -407.87207 -0.044714362 0.045037509 -0.10901607 -0.070164525 -407.87207 0 1413700 -407.87207 -407.87207 0.0062724819 0.0075715887 0.0028436191 0.0084022379 -407.87207 0 1413800 -407.87207 -407.87207 0.0022356149 0.00092285513 0.0044979937 0.0012859959 -407.87207 0 1413900 -407.87207 -407.87207 1.6401042e-05 -2.479221e-05 5.1480612e-05 2.2514723e-05 -407.87207 0 1414000 -407.87207 -407.87207 2.8953284e-06 7.2550407e-06 -1.4339459e-06 2.8648902e-06 -407.87207 0 1414100 -407.87207 -407.87207 6.407314e-08 9.5925428e-08 3.1339266e-08 6.4954727e-08 -407.87207 0 1414158 -407.87207 -407.87207 8.5876169e-09 -1.7172177e-08 3.276918e-08 1.0165848e-08 -407.87207 0 Loop time of 0.414378 on 1 procs for 888 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.868905557 -407.87207489 -407.87207489 Force two-norm initial, final = 1.45819 3.48779e-11 Force max component initial, final = 1.27524 2.81236e-11 Final line search alpha, max atom move = 1 2.81236e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33124 | 0.33124 | 0.33124 | 0.0 | 79.94 Neigh | 0.014549 | 0.014549 | 0.014549 | 0.0 | 3.51 Comm | 0.01666 | 0.01666 | 0.01666 | 0.0 | 4.02 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.18 Other | | 0.05106 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414158 -407.78722 -407.78722 617.49139 1354.8155 -331.39816 829.05679 -407.78722 0 1414200 -407.79141 -407.79141 -14.299819 76.57794 -55.716649 -63.760747 -407.79141 0 1414300 -407.79153 -407.79153 2.1715235 -0.53798339 0.22860523 6.8239486 -407.79153 0 1414400 -407.79153 -407.79153 -0.10485898 -0.17276131 -0.040282497 -0.10153314 -407.79153 0 1414500 -407.79153 -407.79153 0.36591954 0.51742314 0.067328601 0.51300687 -407.79153 0 1414600 -407.79153 -407.79153 -0.023171397 -0.019007797 -0.021255098 -0.029251295 -407.79153 0 1414700 -407.79153 -407.79153 0.00015609505 0.0001445386 0.00019543718 0.00012830938 -407.79153 0 1414800 -407.79153 -407.79153 -1.8904906e-06 -8.0906922e-07 -3.2667861e-06 -1.5956165e-06 -407.79153 0 1414860 -407.79153 -407.79153 -1.855649e-07 -4.5122869e-07 -8.8141178e-09 -9.6651897e-08 -407.79153 0 Loop time of 0.308264 on 1 procs for 702 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.787220802 -407.791534493 -407.791534493 Force two-norm initial, final = 1.41587 4.25079e-10 Force max component initial, final = 1.16208 3.86884e-10 Final line search alpha, max atom move = 1 3.86884e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2414 | 0.2414 | 0.2414 | 0.0 | 78.31 Neigh | 0.017464 | 0.017464 | 0.017464 | 0.0 | 5.67 Comm | 0.012886 | 0.012886 | 0.012886 | 0.0 | 4.18 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.17 Other | | 0.0359 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414860 -407.69732 -407.69732 336.98962 595.86675 -274.85272 689.95484 -407.69732 0 1414900 -407.70021 -407.70021 -12.452869 -14.549751 -9.2285176 -13.580339 -407.70021 0 1415000 -407.7003 -407.7003 3.1955695 2.5159735 4.098448 2.972287 -407.7003 0 1415100 -407.7003 -407.7003 -0.43606082 -0.32589724 -0.47361561 -0.5086696 -407.7003 0 1415200 -407.7003 -407.7003 -0.036696882 -0.13152985 0.02684459 -0.0054053868 -407.7003 0 1415300 -407.7003 -407.7003 -0.0021830244 0.0031138043 -0.0049670883 -0.0046957891 -407.7003 0 1415400 -407.7003 -407.7003 -3.6913755e-05 -4.2981765e-05 -1.8087798e-05 -4.9671701e-05 -407.7003 0 1415500 -407.7003 -407.7003 -5.6838314e-07 -3.1804409e-06 2.2596558e-06 -7.8436426e-07 -407.7003 0 1415542 -407.7003 -407.7003 -2.2246626e-07 -1.3681788e-06 9.1078963e-07 -2.100096e-07 -407.7003 0 Loop time of 0.314727 on 1 procs for 682 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.697319711 -407.700304912 -407.700304912 Force two-norm initial, final = 0.847349 1.50838e-09 Force max component initial, final = 0.592048 1.17389e-09 Final line search alpha, max atom move = 1 1.17389e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24782 | 0.24782 | 0.24782 | 0.0 | 78.74 Neigh | 0.016441 | 0.016441 | 0.016441 | 0.0 | 5.22 Comm | 0.012982 | 0.012982 | 0.012982 | 0.0 | 4.12 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.16 Other | | 0.03688 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415542 -407.59446 -407.59446 -180.11766 -640.43506 -244.7279 344.80999 -407.59446 0 1415600 -407.5956 -407.5956 -30.890021 -53.051752 -25.034269 -14.584043 -407.5956 0 1415700 -407.59563 -407.59563 -0.57406693 -0.67873338 -0.85555793 -0.18790947 -407.59563 0 1415800 -407.59563 -407.59563 0.47834129 -0.43267264 1.1519624 0.71573416 -407.59563 0 1415900 -407.59563 -407.59563 0.28625843 1.8909441 -1.2546077 0.22243893 -407.59563 0 1416000 -407.59563 -407.59563 -0.013252327 -0.087265512 0.062607601 -0.015099071 -407.59563 0 1416100 -407.59563 -407.59563 -0.00088682071 -0.00079367115 -0.00074327091 -0.0011235201 -407.59563 0 1416200 -407.59563 -407.59563 -1.6121395e-06 -3.078251e-06 -1.339971e-05 1.1641543e-05 -407.59563 0 1416300 -407.59563 -407.59563 -7.272753e-08 4.4531695e-07 -2.9216786e-06 2.2581791e-06 -407.59563 0 1416318 -407.59563 -407.59563 5.8854208e-09 1.2465756e-07 -4.0521537e-08 -6.6479761e-08 -407.59563 0 Loop time of 0.33206 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.594455361 -407.595627505 -407.595627505 Force two-norm initial, final = 0.673345 1.36624e-10 Force max component initial, final = 0.549688 1.07019e-10 Final line search alpha, max atom move = 1 1.07019e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26869 | 0.26869 | 0.26869 | 0.0 | 80.92 Neigh | 0.0094719 | 0.0094719 | 0.0094719 | 0.0 | 2.85 Comm | 0.01338 | 0.01338 | 0.01338 | 0.0 | 4.03 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.17 Other | | 0.03984 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 1416318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416318 -407.47172 -407.47172 -611.34515 -1638.3645 -274.71633 79.045376 -407.47172 0 1416400 -407.47245 -407.47245 -5.3898041 4.4245948 -15.208683 -5.385324 -407.47245 0 1416500 -407.47245 -407.47245 0.45446525 0.2747504 0.41195981 0.67668554 -407.47245 0 1416600 -407.47245 -407.47245 0.0020594087 0.0075300818 -0.012689656 0.0113378 -407.47245 0 1416700 -407.47245 -407.47245 0.00056378029 0.00054661185 0.00054957289 0.00059515614 -407.47245 0 1416800 -407.47245 -407.47245 -9.5016735e-08 1.147733e-07 -2.5822973e-07 -1.4159377e-07 -407.47245 0 1416895 -407.47245 -407.47245 -1.7997073e-09 2.0052197e-08 -3.0331073e-09 -2.2418212e-08 -407.47245 0 Loop time of 0.236896 on 1 procs for 577 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.471719502 -407.472448695 -407.472448695 Force two-norm initial, final = 1.42814 2.68038e-11 Force max component initial, final = 1.40603 1.9226e-11 Final line search alpha, max atom move = 1 1.9226e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19293 | 0.19293 | 0.19293 | 0.0 | 81.44 Neigh | 0.0050299 | 0.0050299 | 0.0050299 | 0.0 | 2.12 Comm | 0.009562 | 0.009562 | 0.009562 | 0.0 | 4.04 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.03 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.18 Other | | 0.02888 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 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 : 1416895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416895 -407.34005 -407.34005 -665.60111 -1812.4602 -301.27756 116.93444 -407.34005 0 1416900 -407.34082 -407.34082 -35.886513 -53.744255 -59.008684 5.0934004 -407.34082 0 1417000 -407.34097 -407.34097 -0.28877073 -0.21873875 -0.58327784 -0.064295607 -407.34097 0 1417100 -407.34097 -407.34097 0.19106849 0.7600617 -0.002534039 -0.18432218 -407.34097 0 1417200 -407.34097 -407.34097 0.24077625 0.15202866 0.06909102 0.50120908 -407.34097 0 1417300 -407.34097 -407.34097 0.0036217978 0.038473635 -0.0018089587 -0.025799283 -407.34097 0 1417400 -407.34097 -407.34097 -0.00014266264 -0.0022563002 9.977208e-05 0.0017285402 -407.34097 0 1417500 -407.34097 -407.34097 -8.7888902e-05 -0.00011766911 -5.799327e-05 -8.8004322e-05 -407.34097 0 1417600 -407.34097 -407.34097 -2.7716027e-08 -2.3015698e-08 -2.9492115e-08 -3.0640268e-08 -407.34097 0 1417615 -407.34097 -407.34097 8.7056305e-10 -7.9889428e-11 4.6061046e-09 -1.914526e-09 -407.34097 0 Loop time of 0.302236 on 1 procs for 720 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.340045867 -407.34097259 -407.34097259 Force two-norm initial, final = 1.58045 2.69495e-11 Force max component initial, final = 1.55478 6.83437e-12 Final line search alpha, max atom move = 1 6.83437e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24447 | 0.24447 | 0.24447 | 0.0 | 80.89 Neigh | 0.0079422 | 0.0079422 | 0.0079422 | 0.0 | 2.63 Comm | 0.01229 | 0.01229 | 0.01229 | 0.0 | 4.07 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.18 Other | | 0.03688 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 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 : 1417615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417615 -407.21368 -407.21368 -438.56239 -1427.9053 -254.18337 366.40155 -407.21368 0 1417700 -407.21501 -407.21501 -2.0133766 -9.7411739 10.991281 -7.2902367 -407.21501 0 1417800 -407.21503 -407.21503 -0.79910899 0.64810566 -2.7390654 -0.30636723 -407.21503 0 1417900 -407.21503 -407.21503 0.42697149 0.87774164 0.19647891 0.20669391 -407.21503 0 1418000 -407.21503 -407.21503 -0.033503176 -0.47169415 -0.064441553 0.43562618 -407.21503 0 1418100 -407.21503 -407.21503 -0.0034962252 -6.5798945e-05 -0.0021427098 -0.0082801668 -407.21503 0 1418200 -407.21503 -407.21503 -0.0010010745 -0.004521514 6.7633369e-05 0.0014506572 -407.21503 0 1418300 -407.21503 -407.21503 0.00011442743 -9.7626485e-07 8.130993e-05 0.00026294864 -407.21503 0 1418400 -407.21503 -407.21503 -3.986907e-07 2.2104352e-07 -7.0543516e-07 -7.1168046e-07 -407.21503 0 1418472 -407.21503 -407.21503 5.7137057e-09 -1.6044861e-09 1.2106012e-09 1.7535002e-08 -407.21503 0 Loop time of 0.379432 on 1 procs for 857 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.21368199 -407.215030061 -407.215030061 Force two-norm initial, final = 1.28861 1.58308e-11 Force max component initial, final = 1.22435 1.50263e-11 Final line search alpha, max atom move = 1 1.50263e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30122 | 0.30122 | 0.30122 | 0.0 | 79.39 Neigh | 0.015324 | 0.015324 | 0.015324 | 0.0 | 4.04 Comm | 0.015557 | 0.015557 | 0.015557 | 0.0 | 4.10 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.17 Other | | 0.04657 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418472 -407.10014 -407.10014 -178.0198 -958.87708 -179.04876 603.86645 -407.10014 0 1418500 -407.10193 -407.10193 -38.380473 -69.105298 -48.695664 2.6595419 -407.10193 0 1418600 -407.10206 -407.10206 15.643464 16.825908 5.0498413 25.054643 -407.10206 0 1418700 -407.10208 -407.10208 -2.1908973 -7.0335331 -1.3583005 1.8191416 -407.10208 0 1418800 -407.10208 -407.10208 0.65808569 1.3687583 -0.5973374 1.2028361 -407.10208 0 1418900 -407.10208 -407.10208 -0.13041119 -0.17080885 -0.083588518 -0.13683619 -407.10208 0 1419000 -407.10208 -407.10208 -0.14218664 -0.14051991 -0.20617684 -0.079863189 -407.10208 0 1419100 -407.10208 -407.10208 -0.00011918592 -0.00013346126 -0.00016393698 -6.015954e-05 -407.10208 0 1419200 -407.10208 -407.10208 5.0991961e-07 5.023958e-07 5.4102835e-07 4.8633468e-07 -407.10208 0 1419300 -407.10208 -407.10208 -4.0596739e-09 5.5170903e-09 -8.5001607e-10 -1.6846096e-08 -407.10208 0 1419392 -407.10208 -407.10208 -5.2084876e-09 -7.3369945e-09 -7.5182596e-09 -7.7020868e-10 -407.10208 0 Loop time of 0.398612 on 1 procs for 920 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.100138314 -407.102079284 -407.102079284 Force two-norm initial, final = 0.998336 1.20234e-11 Force max component initial, final = 0.82197 6.44372e-12 Final line search alpha, max atom move = 1 6.44372e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31969 | 0.31969 | 0.31969 | 0.0 | 80.20 Neigh | 0.015913 | 0.015913 | 0.015913 | 0.0 | 3.99 Comm | 0.015951 | 0.015951 | 0.015951 | 0.0 | 4.00 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.16 Other | | 0.04631 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419392 -407.00367 -407.00367 -15.621253 -638.50598 -120.79379 712.43601 -407.00367 0 1419400 -407.00543 -407.00543 22.989765 29.900369 12.086882 26.982044 -407.00543 0 1419500 -407.00597 -407.00597 -1.3049386 -1.0669615 -2.0439668 -0.80388759 -407.00597 0 1419600 -407.00598 -407.00598 -1.2457525 -0.1076975 -0.63962768 -2.9899323 -407.00598 0 1419700 -407.00598 -407.00598 -0.04969448 0.10735638 -0.3438523 0.087412475 -407.00598 0 1419800 -407.00598 -407.00598 -0.018016098 0.0055967214 -0.056099569 -0.0035454475 -407.00598 0 1419900 -407.00598 -407.00598 -0.0080679353 0.034450346 -0.028660716 -0.029993437 -407.00598 0 1420000 -407.00598 -407.00598 -0.0061972342 -0.0049279028 -0.006575151 -0.0070886488 -407.00598 0 1420100 -407.00598 -407.00598 -2.5836065e-05 -0.0009167469 -0.0012909669 0.0021302056 -407.00598 0 1420163 -407.00598 -407.00598 1.3034902e-05 -3.5353501e-05 6.0161481e-05 1.4296726e-05 -407.00598 0 Loop time of 0.33574 on 1 procs for 771 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.003672046 -407.005975518 -407.005975518 Force two-norm initial, final = 0.84881 6.29697e-08 Force max component initial, final = 0.610682 5.15687e-08 Final line search alpha, max atom move = 1 5.15687e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26588 | 0.26588 | 0.26588 | 0.0 | 79.19 Neigh | 0.016315 | 0.016315 | 0.016315 | 0.0 | 4.86 Comm | 0.013742 | 0.013742 | 0.013742 | 0.0 | 4.09 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.18 Other | | 0.03911 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420163 -406.92559 -406.92559 82.346927 -412.93769 -71.343578 731.32205 -406.92559 0 1420200 -406.92774 -406.92774 8.7685114 2.1228305 17.432514 6.7501894 -406.92774 0 1420300 -406.92789 -406.92789 -3.0072099 -3.6917937 -4.6001938 -0.72964227 -406.92789 0 1420400 -406.92789 -406.92789 -0.92744221 -1.573959 -0.25884805 -0.94951959 -406.92789 0 1420500 -406.92789 -406.92789 -0.17870975 -0.3080218 0.39447698 -0.62258442 -406.92789 0 1420600 -406.92789 -406.92789 -0.0058148141 3.8909652e-05 0.010487942 -0.027971294 -406.92789 0 1420684 -406.92789 -406.92789 -0.021046157 -0.029874252 -0.015347246 -0.017916972 -406.92789 0 Loop time of 0.240348 on 1 procs for 521 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.925594228 -406.927889376 -406.927889376 Force two-norm initial, final = 0.748256 3.47748e-05 Force max component initial, final = 0.626913 2.56184e-05 Final line search alpha, max atom move = 1 2.56184e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18475 | 0.18475 | 0.18475 | 0.0 | 76.87 Neigh | 0.018594 | 0.018594 | 0.018594 | 0.0 | 7.74 Comm | 0.009975 | 0.009975 | 0.009975 | 0.0 | 4.15 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.15 Other | | 0.02659 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420684 -406.86672 -406.86672 127.94274 -244.38607 -35.244137 663.45842 -406.86672 0 1420700 -406.86829 -406.86829 -4.5977278 -34.220861 17.828308 2.5993698 -406.86829 0 1420800 -406.86858 -406.86858 0.79966 6.4384164 0.70559534 -4.7450318 -406.86858 0 1420900 -406.86859 -406.86859 1.719752 4.4289429 -0.83724252 1.5675557 -406.86859 0 1421000 -406.86859 -406.86859 -0.1390787 -0.14794006 -0.12151664 -0.14777939 -406.86859 0 1421100 -406.86859 -406.86859 0.020178999 0.059405036 0.030677994 -0.029546033 -406.86859 0 1421121 -406.86859 -406.86859 0.00036880438 0.00037236918 0.0051908897 -0.0044568458 -406.86859 0 Loop time of 0.205868 on 1 procs for 437 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 = -406.866721797 -406.868591734 -406.868591734 Force two-norm initial, final = 0.631999 6.11281e-06 Force max component initial, final = 0.568817 4.45101e-06 Final line search alpha, max atom move = 1 4.45101e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15394 | 0.15394 | 0.15394 | 0.0 | 74.77 Neigh | 0.020518 | 0.020518 | 0.020518 | 0.0 | 9.97 Comm | 0.0086989 | 0.0086989 | 0.0086989 | 0.0 | 4.23 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.14 Other | | 0.02235 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421121 -406.8266 -406.8266 125.03839 -133.00636 -13.15774 521.27928 -406.8266 0 1421200 -406.82773 -406.82773 -23.59492 -35.754869 -23.817847 -11.212045 -406.82773 0 1421300 -406.82776 -406.82776 0.080109455 0.93056283 -1.823527 1.1332926 -406.82776 0 1421400 -406.82776 -406.82776 -0.77946488 -1.2754591 -0.9760109 -0.086924608 -406.82776 0 1421500 -406.82776 -406.82776 1.1848171 2.922637 1.1005639 -0.4687496 -406.82776 0 1421600 -406.82776 -406.82776 -0.072015175 0.15904795 -0.23070047 -0.144393 -406.82776 0 1421700 -406.82776 -406.82776 -0.00013197314 0.00042875865 -0.00022321231 -0.00060146576 -406.82776 0 1421800 -406.82776 -406.82776 -1.4788196e-05 -6.9952463e-05 2.4249205e-05 1.3386691e-06 -406.82776 0 1421900 -406.82776 -406.82776 4.1508131e-08 7.183332e-08 2.6419035e-08 2.6272039e-08 -406.82776 0 1421999 -406.82776 -406.82776 -1.3574672e-09 1.340592e-09 -5.4700025e-09 5.7008859e-11 -406.82776 0 Loop time of 0.39436 on 1 procs for 878 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.826597484 -406.827757913 -406.827757913 Force two-norm initial, final = 0.482061 5.05925e-12 Force max component initial, final = 0.446992 4.69105e-12 Final line search alpha, max atom move = 1 4.69105e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31515 | 0.31515 | 0.31515 | 0.0 | 79.92 Neigh | 0.015987 | 0.015987 | 0.015987 | 0.0 | 4.05 Comm | 0.015925 | 0.015925 | 0.015925 | 0.0 | 4.04 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.17 Other | | 0.04652 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3082 ave 3082 max 3082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9339 ave 9339 max 9339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9339 Ave neighs/atom = 80.5086 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421999 -406.80309 -406.80309 94.688297 -57.022775 0.27478642 340.81288 -406.80309 0 1422000 -406.80311 -406.80311 -116.48954 -144.52455 -117.49123 -87.45283 -406.80311 0 1422100 -406.8036 -406.8036 1.1928295 -4.7372448 10.289015 -1.9732814 -406.8036 0 1422200 -406.8036 -406.8036 -0.98210703 -1.5993146 -0.80879304 -0.53821349 -406.8036 0 1422300 -406.8036 -406.8036 0.36424679 0.3335215 0.42679826 0.33242061 -406.8036 0 1422400 -406.8036 -406.8036 0.0004861026 -0.0088085354 -0.0024568646 0.012723708 -406.8036 0 1422500 -406.8036 -406.8036 0.00032232948 0.00069467792 0.00011556426 0.00015674628 -406.8036 0 1422600 -406.8036 -406.8036 -1.3065139e-05 -1.2685374e-05 -7.1668929e-06 -1.934315e-05 -406.8036 0 1422700 -406.8036 -406.8036 8.2616722e-08 1.0849494e-07 5.6900374e-08 8.2454855e-08 -406.8036 0 1422759 -406.8036 -406.8036 -9.0981944e-08 -1.521518e-07 -6.4888198e-08 -5.590583e-08 -406.8036 0 Loop time of 0.323106 on 1 procs for 760 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.803088071 -406.803602842 -406.803602842 Force two-norm initial, final = 0.310624 1.49995e-10 Force max component initial, final = 0.292285 1.30504e-10 Final line search alpha, max atom move = 1 1.30504e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26216 | 0.26216 | 0.26216 | 0.0 | 81.14 Neigh | 0.0089109 | 0.0089109 | 0.0089109 | 0.0 | 2.76 Comm | 0.012854 | 0.012854 | 0.012854 | 0.0 | 3.98 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.17 Other | | 0.03852 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422759 -406.79439 -406.79439 43.214168 -12.765919 3.5643643 138.84406 -406.79439 0 1422800 -406.79452 -406.79452 -15.947364 -17.652671 -10.412307 -19.777113 -406.79452 0 1422900 -406.79453 -406.79453 -0.80087731 4.0106995 -0.42191501 -5.9914164 -406.79453 0 1423000 -406.79453 -406.79453 0.6338942 1.4660057 0.98594415 -0.55026723 -406.79453 0 1423100 -406.79453 -406.79453 -0.10986816 -0.11522352 -0.12897057 -0.085410384 -406.79453 0 1423200 -406.79453 -406.79453 4.2228894e-06 5.2588963e-06 9.360608e-06 -1.9508362e-06 -406.79453 0 1423300 -406.79453 -406.79453 7.8207992e-08 3.1903805e-07 1.0517871e-07 -1.8959279e-07 -406.79453 0 1423392 -406.79453 -406.79453 4.4732914e-09 2.8395574e-08 -5.0776158e-08 3.5800458e-08 -406.79453 0 Loop time of 0.267652 on 1 procs for 633 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.794391879 -406.794530936 -406.794530936 Force two-norm initial, final = 0.129035 5.88715e-11 Force max component initial, final = 0.119086 4.35523e-11 Final line search alpha, max atom move = 1 4.35523e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21603 | 0.21603 | 0.21603 | 0.0 | 80.71 Neigh | 0.0084097 | 0.0084097 | 0.0084097 | 0.0 | 3.14 Comm | 0.010729 | 0.010729 | 0.010729 | 0.0 | 4.01 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.17 Other | | 0.03195 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 1423392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423392 -406.79981 -406.79981 -26.02051 6.3111062 -2.3702346 -82.002402 -406.79981 0 1423400 -406.79988 -406.79988 8.1799479 12.429388 1.9497628 10.160693 -406.79988 0 1423500 -406.7999 -406.7999 -2.7628264 -4.7468497 -0.87733955 -2.66429 -406.7999 0 1423600 -406.7999 -406.7999 0.25690115 0.366207 -0.031836812 0.43633327 -406.7999 0 1423700 -406.7999 -406.7999 -0.1019487 -0.25532209 -0.13224354 0.081719537 -406.7999 0 1423729 -406.7999 -406.7999 0.017308471 0.011223695 0.015383367 0.025318351 -406.7999 0 Loop time of 0.147831 on 1 procs for 337 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.799810937 -406.79990188 -406.79990188 Force two-norm initial, final = 0.0804523 3.42724e-05 Force max component initial, final = 0.0703363 2.17165e-05 Final line search alpha, max atom move = 1 2.17165e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11736 | 0.11736 | 0.11736 | 0.0 | 79.39 Neigh | 0.0072913 | 0.0072913 | 0.0072913 | 0.0 | 4.93 Comm | 0.0059836 | 0.0059836 | 0.0059836 | 0.0 | 4.05 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.03 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.18 Other | | 0.01689 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1423729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423729 -406.81972 -406.81972 -79.593835 44.09642 -0.36461645 -282.51331 -406.81972 0 1423800 -406.82009 -406.82009 7.8112781 -32.148175 5.2474757 50.334534 -406.82009 0 1423900 -406.8201 -406.8201 1.222263 0.80891082 2.519918 0.33796016 -406.8201 0 1424000 -406.8201 -406.8201 0.61768792 1.0405649 0.51064023 0.3018586 -406.8201 0 1424100 -406.8201 -406.8201 -0.096737492 -0.12989813 -0.057770226 -0.10254412 -406.8201 0 1424200 -406.8201 -406.8201 0.017249327 0.04033964 0.016442887 -0.0050345439 -406.8201 0 1424300 -406.8201 -406.8201 -8.1029873e-05 -0.0015457497 0.00081549409 0.00048716604 -406.8201 0 1424400 -406.8201 -406.8201 -4.3078416e-05 -2.7722358e-05 -5.6070367e-05 -4.5442523e-05 -406.8201 0 1424500 -406.8201 -406.8201 -9.7998796e-08 -4.4721883e-08 -1.4741236e-07 -1.0186214e-07 -406.8201 0 1424584 -406.8201 -406.8201 4.7382161e-08 2.9162472e-08 7.3300578e-08 3.9683433e-08 -406.8201 0 Loop time of 0.363794 on 1 procs for 855 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.819718714 -406.820098281 -406.820098281 Force two-norm initial, final = 0.257384 7.5965e-11 Force max component initial, final = 0.242315 6.28658e-11 Final line search alpha, max atom move = 1 6.28658e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29696 | 0.29696 | 0.29696 | 0.0 | 81.63 Neigh | 0.00825 | 0.00825 | 0.00825 | 0.0 | 2.27 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 3.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.17 Other | | 0.04344 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424584 -406.85555 -406.85555 -109.16554 113.91165 13.128687 -454.53697 -406.85555 0 1424600 -406.85636 -406.85636 -18.927634 -24.901738 -6.3550804 -25.526084 -406.85636 0 1424700 -406.85648 -406.85648 -3.4557781 -1.1458218 -9.7401624 0.51865006 -406.85648 0 1424800 -406.85649 -406.85649 0.23229059 1.2580084 3.2532882 -3.8144249 -406.85649 0 1424900 -406.85649 -406.85649 0.28875987 0.21617475 0.39263363 0.25747121 -406.85649 0 1425000 -406.85649 -406.85649 0.02246952 7.3851878e-05 0.020147301 0.047187406 -406.85649 0 1425100 -406.85649 -406.85649 0.0019870381 0.00036117119 0.00011842649 0.0054815167 -406.85649 0 1425200 -406.85649 -406.85649 1.4988839e-05 2.5325803e-05 2.6298935e-05 -6.6582222e-06 -406.85649 0 1425300 -406.85649 -406.85649 -4.1893451e-08 -1.459273e-06 -1.7038773e-06 3.03747e-06 -406.85649 0 1425400 -406.85649 -406.85649 -9.4025498e-09 2.0021894e-08 -3.369435e-08 -1.4535193e-08 -406.85649 0 1425428 -406.85649 -406.85649 -3.9319095e-09 -1.5126345e-09 -8.7507057e-09 -1.5323882e-09 -406.85649 0 Loop time of 0.355265 on 1 procs for 844 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.855553773 -406.856486393 -406.856486393 Force two-norm initial, final = 0.41986 8.38302e-12 Force max component initial, final = 0.389828 7.50406e-12 Final line search alpha, max atom move = 1 7.50406e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29112 | 0.29112 | 0.29112 | 0.0 | 81.95 Neigh | 0.0074458 | 0.0074458 | 0.0074458 | 0.0 | 2.10 Comm | 0.01391 | 0.01391 | 0.01391 | 0.0 | 3.92 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.17 Other | | 0.04207 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1425428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425428 -406.90935 -406.90935 -121.29567 208.25376 32.44166 -604.58243 -406.90935 0 1425500 -406.91097 -406.91097 -6.0870505 -8.3344233 -32.741208 22.81448 -406.91097 0 1425600 -406.911 -406.911 0.82167526 0.84781832 1.1503428 0.46686467 -406.911 0 1425700 -406.911 -406.911 0.6680158 0.72652741 0.8042282 0.47329179 -406.911 0 1425800 -406.911 -406.911 0.18892838 0.92130933 -0.46335241 0.10882822 -406.911 0 1425900 -406.911 -406.911 -0.072318087 0.015163232 -0.17268726 -0.059430231 -406.911 0 1426000 -406.911 -406.911 -0.0062877389 -0.01065702 -0.0078461887 -0.0003600076 -406.911 0 1426100 -406.911 -406.911 -0.00014455634 0.00014770012 7.9116527e-05 -0.00066048568 -406.911 0 1426153 -406.911 -406.911 1.4095831e-05 0.00027400027 0.00034435914 -0.00057607192 -406.911 0 Loop time of 0.31482 on 1 procs for 725 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.909349857 -406.910999602 -406.910999602 Force two-norm initial, final = 0.571852 6.22772e-07 Force max component initial, final = 0.518444 4.94037e-07 Final line search alpha, max atom move = 1 4.94037e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25063 | 0.25063 | 0.25063 | 0.0 | 79.61 Neigh | 0.014628 | 0.014628 | 0.014628 | 0.0 | 4.65 Comm | 0.012581 | 0.012581 | 0.012581 | 0.0 | 4.00 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.15 Other | | 0.03642 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426153 -406.98221 -406.98221 -86.95126 359.86791 64.58972 -685.31141 -406.98221 0 1426200 -406.98426 -406.98426 21.742046 25.643663 46.738168 -7.155692 -406.98426 0 1426300 -406.98435 -406.98435 -0.51674999 -1.6260775 0.062372032 0.013455533 -406.98435 0 1426400 -406.98436 -406.98436 -0.19317786 -0.43846487 -0.22293448 0.081865761 -406.98436 0 1426500 -406.98436 -406.98436 -0.01589211 0.24766435 -0.19212554 -0.10321515 -406.98436 0 1426600 -406.98436 -406.98436 0.0016435143 0.0024849398 0.00201808 0.00042752331 -406.98436 0 1426700 -406.98436 -406.98436 -4.358164e-08 1.7906667e-07 2.1326468e-07 -5.2307627e-07 -406.98436 0 1426800 -406.98436 -406.98436 1.0191303e-09 -1.3723375e-08 2.2761779e-08 -5.9810135e-09 -406.98436 0 1426804 -406.98436 -406.98436 -3.1053295e-09 -7.558119e-10 -4.0160608e-10 -8.1585706e-09 -406.98436 0 Loop time of 0.29346 on 1 procs for 651 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.982213231 -406.984355076 -406.984355076 Force two-norm initial, final = 0.690034 8.98347e-12 Force max component initial, final = 0.587577 6.9961e-12 Final line search alpha, max atom move = 1 6.9961e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22877 | 0.22877 | 0.22877 | 0.0 | 77.95 Neigh | 0.018739 | 0.018739 | 0.018739 | 0.0 | 6.39 Comm | 0.012035 | 0.012035 | 0.012035 | 0.0 | 4.10 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.15 Other | | 0.03339 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426804 -407.07376 -407.07376 3.2995842 579.85254 112.22167 -682.17546 -407.07376 0 1426900 -407.07597 -407.07597 7.519998 7.8450628 1.362361 13.35257 -407.07597 0 1427000 -407.07599 -407.07599 0.41791444 -0.55182038 0.95013913 0.85542456 -407.07599 0 1427100 -407.07599 -407.07599 0.13625005 -0.6829426 1.1024994 -0.010806639 -407.07599 0 1427200 -407.07599 -407.07599 -0.00053199267 0.028943454 -0.018927819 -0.011611613 -407.07599 0 1427300 -407.07599 -407.07599 0.002612987 -0.0092270691 -0.003342963 0.020408993 -407.07599 0 1427400 -407.07599 -407.07599 -5.034201e-05 -5.6869599e-05 -7.7158889e-05 -1.6997542e-05 -407.07599 0 1427500 -407.07599 -407.07599 4.0293977e-07 7.7484286e-08 5.2703044e-06 -4.1389694e-06 -407.07599 0 1427600 -407.07599 -407.07599 5.1145166e-10 4.1510397e-09 -2.1318413e-09 -4.8484348e-10 -407.07599 0 1427641 -407.07599 -407.07599 -7.4677735e-10 3.288025e-10 1.2608812e-10 -2.6952227e-09 -407.07599 0 Loop time of 0.367766 on 1 procs for 837 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.073760999 -407.075989193 -407.075989193 Force two-norm initial, final = 0.794384 3.07876e-12 Force max component initial, final = 0.584801 2.31107e-12 Final line search alpha, max atom move = 1 2.31107e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29196 | 0.29196 | 0.29196 | 0.0 | 79.39 Neigh | 0.018153 | 0.018153 | 0.018153 | 0.0 | 4.94 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 4.05 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.16 Other | | 0.0421 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427641 -407.18303 -407.18303 130.78069 856.10735 166.06218 -629.82745 -407.18303 0 1427700 -407.18503 -407.18503 -17.436261 -2.2239256 -36.922604 -13.162254 -407.18503 0 1427800 -407.1851 -407.1851 -4.5060631 -7.3640888 -4.0494501 -2.1046505 -407.1851 0 1427900 -407.18511 -407.18511 -0.6393614 -0.78361298 -1.4846545 0.3501833 -407.18511 0 1428000 -407.18511 -407.18511 0.0016681522 0.00064392327 0.0067120462 -0.0023515128 -407.18511 0 1428100 -407.18511 -407.18511 1.1084366e-08 -1.4006072e-07 -4.9132239e-07 6.6463621e-07 -407.18511 0 1428200 -407.18511 -407.18511 -4.7787253e-09 -1.6787346e-08 8.6804463e-10 1.5831259e-09 -407.18511 0 1428201 -407.18511 -407.18511 8.0173405e-09 3.0282318e-09 1.1933865e-08 9.0899245e-09 -407.18511 0 Loop time of 0.242224 on 1 procs for 560 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.183034096 -407.185106253 -407.185106253 Force two-norm initial, final = 0.937296 1.35799e-11 Force max component initial, final = 0.733838 1.02305e-11 Final line search alpha, max atom move = 1 1.02305e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1868 | 0.1868 | 0.1868 | 0.0 | 77.12 Neigh | 0.016483 | 0.016483 | 0.016483 | 0.0 | 6.80 Comm | 0.010313 | 0.010313 | 0.010313 | 0.0 | 4.26 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.15 Other | | 0.02818 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9350 Ave neighs/atom = 80.6034 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428201 -407.30722 -407.30722 348.29467 1286.1354 234.55191 -475.80324 -407.30722 0 1428300 -407.30879 -407.30879 -13.236902 -31.496748 -2.7407646 -5.4731919 -407.30879 0 1428400 -407.3088 -407.3088 0.042744115 1.8240841 -0.19391049 -1.5019413 -407.3088 0 1428500 -407.3088 -407.3088 0.097030427 -2.4227034 1.4484572 1.2653374 -407.3088 0 1428600 -407.3088 -407.3088 0.019077301 0.0048715259 -0.11419427 0.16655464 -407.3088 0 1428700 -407.3088 -407.3088 0.00032812837 0.00035154396 -9.1155187e-05 0.00072399634 -407.3088 0 1428800 -407.3088 -407.3088 7.9642763e-06 -2.4707329e-05 4.8760232e-05 -1.600738e-07 -407.3088 0 1428900 -407.3088 -407.3088 1.6231027e-07 2.0831153e-07 1.4164972e-07 1.3696955e-07 -407.3088 0 1429000 -407.3088 -407.3088 3.2386976e-09 7.3108864e-09 4.160238e-09 -1.7550316e-09 -407.3088 0 1429020 -407.3088 -407.3088 -4.645806e-09 -3.5365641e-09 -8.0923661e-09 -2.3084879e-09 -407.3088 0 Loop time of 0.343357 on 1 procs for 819 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.307224688 -407.308804693 -407.308804693 Force two-norm initial, final = 1.19981 8.63748e-12 Force max component initial, final = 1.10245 6.93891e-12 Final line search alpha, max atom move = 1 6.93891e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27432 | 0.27432 | 0.27432 | 0.0 | 79.89 Neigh | 0.013159 | 0.013159 | 0.013159 | 0.0 | 3.83 Comm | 0.01401 | 0.01401 | 0.01401 | 0.0 | 4.08 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.03 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.17 Other | | 0.0412 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 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 : 1429020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429020 -407.43972 -407.43972 604.08232 1763.4566 299.09136 -250.30099 -407.43972 0 1429100 -407.44081 -407.44081 -7.5254337 -0.76451397 -9.6795717 -12.132215 -407.44081 0 1429200 -407.44083 -407.44083 -0.20940845 0.11817902 -0.10028943 -0.64611493 -407.44083 0 1429300 -407.44083 -407.44083 -0.99060902 -2.0303301 0.75412023 -1.6956172 -407.44083 0 1429400 -407.44083 -407.44083 -0.55430702 -1.9834114 0.37978694 -0.059296603 -407.44083 0 1429500 -407.44083 -407.44083 0.000550796 0.0016741928 -0.0014450835 0.0014232787 -407.44083 0 1429600 -407.44083 -407.44083 4.2265435e-06 9.0402429e-06 9.5464159e-06 -5.9070283e-06 -407.44083 0 1429700 -407.44083 -407.44083 1.0954571e-07 -2.9212933e-08 1.8287337e-07 1.7497669e-07 -407.44083 0 1429723 -407.44083 -407.44083 2.5368132e-08 -3.2913589e-07 3.2690403e-08 3.7254988e-07 -407.44083 0 Loop time of 0.305892 on 1 procs for 703 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.439717043 -407.440832605 -407.440832605 Force two-norm initial, final = 1.55023 4.3704e-10 Force max component initial, final = 1.51187 3.19639e-10 Final line search alpha, max atom move = 1 3.19639e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24068 | 0.24068 | 0.24068 | 0.0 | 78.68 Neigh | 0.015899 | 0.015899 | 0.015899 | 0.0 | 5.20 Comm | 0.012612 | 0.012612 | 0.012612 | 0.0 | 4.12 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.17 Other | | 0.03606 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 64 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429723 -407.56794 -407.56794 639.59768 1790.2151 293.25298 -164.67505 -407.56794 0 1429800 -407.56883 -407.56883 1.0308684 2.0214224 -0.51237615 1.5835589 -407.56883 0 1429900 -407.56883 -407.56883 1.084756 0.78620189 1.2058795 1.2621866 -407.56883 0 1430000 -407.56883 -407.56883 0.084381614 0.051363048 0.11143678 0.090345012 -407.56883 0 1430100 -407.56883 -407.56883 0.0094609712 -0.0057067812 0.022539046 0.011550649 -407.56883 0 1430200 -407.56883 -407.56883 0.00034079437 0.00060679085 0.00085277976 -0.00043718751 -407.56883 0 1430241 -407.56883 -407.56883 -1.6874012e-06 -9.7100998e-06 6.0191171e-05 -5.5543275e-05 -407.56883 0 Loop time of 0.244428 on 1 procs for 518 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 = -407.567942422 -407.568834485 -407.568834485 Force two-norm initial, final = 1.56288 1.01594e-07 Force max component initial, final = 1.5354 5.1658e-08 Final line search alpha, max atom move = 1 5.1658e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19415 | 0.19415 | 0.19415 | 0.0 | 79.43 Neigh | 0.0097034 | 0.0097034 | 0.0097034 | 0.0 | 3.97 Comm | 0.010031 | 0.010031 | 0.010031 | 0.0 | 4.10 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.17 Other | | 0.03003 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430241 -407.67932 -407.67932 274.43876 960.21136 243.25529 -380.15039 -407.67932 0 1430300 -407.68056 -407.68056 -6.7116269 2.2883769 -2.1655356 -20.257722 -407.68056 0 1430400 -407.6806 -407.6806 -7.1325859 -21.163438 5.2257396 -5.4600595 -407.6806 0 1430500 -407.6806 -407.6806 -1.9786875 -2.2452714 -1.9074367 -1.7833543 -407.6806 0 1430600 -407.6806 -407.6806 -0.057140664 0.042428564 -0.12362988 -0.090220675 -407.6806 0 1430700 -407.6806 -407.6806 -0.001739974 0.36073821 0.024020705 -0.38997883 -407.6806 0 1430800 -407.6806 -407.6806 0.0740224 0.053458519 0.14835927 0.020249409 -407.6806 0 1430854 -407.6806 -407.6806 0.0015254117 -0.0015490232 0.0061092644 1.5993967e-05 -407.6806 0 Loop time of 0.275803 on 1 procs for 613 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679324267 -407.680604232 -407.680604232 Force two-norm initial, final = 0.917891 1.69984e-05 Force max component initial, final = 0.823897 5.24314e-06 Final line search alpha, max atom move = 1 5.24314e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21279 | 0.21279 | 0.21279 | 0.0 | 77.15 Neigh | 0.019603 | 0.019603 | 0.019603 | 0.0 | 7.11 Comm | 0.011678 | 0.011678 | 0.011678 | 0.0 | 4.23 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.17 Other | | 0.0312 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430854 -407.77572 -407.77572 -281.95652 -338.43006 250.07994 -757.51945 -407.77572 0 1430900 -407.77891 -407.77891 56.329409 156.72 38.162597 -25.894373 -407.77891 0 1431000 -407.77912 -407.77912 0.66963059 4.9761179 -5.0367471 2.069521 -407.77912 0 1431100 -407.77912 -407.77912 -12.442574 -5.4167383 -20.050916 -11.860068 -407.77912 0 1431200 -407.77913 -407.77913 0.036526199 -0.02275695 0.036181388 0.096154158 -407.77913 0 1431300 -407.77913 -407.77913 -0.0015382683 -0.0049986189 -0.006924948 0.007308762 -407.77913 0 1431400 -407.77913 -407.77913 1.3216199e-05 1.216868e-05 1.2448188e-05 1.5031729e-05 -407.77913 0 1431498 -407.77913 -407.77913 -4.3510376e-08 -4.5830499e-09 -3.2491042e-08 -9.3457036e-08 -407.77913 0 Loop time of 0.288915 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.775718458 -407.779126869 -407.779126869 Force two-norm initial, final = 0.774245 1.02871e-10 Force max component initial, final = 0.650085 8.02103e-11 Final line search alpha, max atom move = 1 8.02103e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22195 | 0.22195 | 0.22195 | 0.0 | 76.82 Neigh | 0.021693 | 0.021693 | 0.021693 | 0.0 | 7.51 Comm | 0.01214 | 0.01214 | 0.01214 | 0.0 | 4.20 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.03 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.16 Other | | 0.0326 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 89 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431498 -407.86475 -407.86475 -660.65386 -1292.0933 304.07408 -993.94237 -407.86475 0 1431500 -407.86542 -407.86542 -210.00566 -200.62947 -305.93005 -123.45747 -407.86542 0 1431600 -407.87016 -407.87016 -37.908762 6.9430341 -39.031069 -81.63825 -407.87016 0 1431700 -407.87018 -407.87018 9.6024844 9.5395846 11.332939 7.9349293 -407.87018 0 1431800 -407.87018 -407.87018 0.0027063397 -0.10321432 0.25846616 -0.14713282 -407.87018 0 1431900 -407.87018 -407.87018 -0.011218154 0.032782257 -0.051030939 -0.015405779 -407.87018 0 1432000 -407.87018 -407.87018 0.058471732 -0.0012113404 0.09612249 0.080504048 -407.87018 0 1432100 -407.87018 -407.87018 0.014972279 -0.0055241438 0.028248715 0.022192265 -407.87018 0 1432200 -407.87018 -407.87018 0.015717694 0.024713987 0.0093000329 0.013139063 -407.87018 0 1432221 -407.87018 -407.87018 -0.0016139923 -0.0044000177 0.00073835622 -0.0011803154 -407.87018 0 Loop time of 0.314356 on 1 procs for 723 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.864753619 -407.870184758 -407.870184758 Force two-norm initial, final = 1.4483 4.68252e-06 Force max component initial, final = 1.10858 3.77584e-06 Final line search alpha, max atom move = 1 3.77584e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2435 | 0.2435 | 0.2435 | 0.0 | 77.46 Neigh | 0.020621 | 0.020621 | 0.020621 | 0.0 | 6.56 Comm | 0.013263 | 0.013263 | 0.013263 | 0.0 | 4.22 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.18 Other | | 0.03631 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432221 -407.93906 -407.93906 -692.19851 -1539.7532 377.42838 -914.27072 -407.93906 0 1432300 -407.94362 -407.94362 -39.755712 -66.080651 -14.385786 -38.800698 -407.94362 0 1432400 -407.94369 -407.94369 -0.072818849 2.2901655 -3.4542267 0.94560463 -407.94369 0 1432500 -407.94369 -407.94369 -0.65053487 -0.097342884 -0.13956033 -1.7147014 -407.94369 0 1432600 -407.94369 -407.94369 -0.016683587 -0.012727364 -0.015862794 -0.021460603 -407.94369 0 1432700 -407.94369 -407.94369 0.00039349252 0.00055694793 0.0011142896 -0.00049075995 -407.94369 0 1432800 -407.94369 -407.94369 -2.9321331e-06 -9.0838989e-06 3.1522711e-06 -2.8647715e-06 -407.94369 0 1432900 -407.94369 -407.94369 8.4181357e-09 2.02937e-08 -9.9920342e-09 1.4952742e-08 -407.94369 0 1432910 -407.94369 -407.94369 -1.5695516e-08 -2.6467841e-08 -1.8931478e-08 -1.6872275e-09 -407.94369 0 Loop time of 0.293188 on 1 procs for 689 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.939060565 -407.943691497 -407.943691497 Force two-norm initial, final = 1.58901 2.80349e-11 Force max component initial, final = 1.32045 2.27067e-11 Final line search alpha, max atom move = 1 2.27067e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23177 | 0.23177 | 0.23177 | 0.0 | 79.05 Neigh | 0.014159 | 0.014159 | 0.014159 | 0.0 | 4.83 Comm | 0.012008 | 0.012008 | 0.012008 | 0.0 | 4.10 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.17 Other | | 0.03468 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432910 -407.98539 -407.98539 -444.31083 -1286.6608 507.63818 -553.9099 -407.98539 0 1433000 -407.98772 -407.98772 12.068025 18.958856 -22.72442 39.969639 -407.98772 0 1433100 -407.98773 -407.98773 0.17011817 0.61965708 -0.72715287 0.61785031 -407.98773 0 1433200 -407.98774 -407.98774 -0.28228843 -1.3750008 0.059588908 0.46854661 -407.98774 0 1433300 -407.98774 -407.98774 0.019611509 0.029580865 0.012754403 0.016499258 -407.98774 0 1433400 -407.98774 -407.98774 -7.455943e-07 0.0002833698 -0.00039683718 0.00011123061 -407.98774 0 1433476 -407.98774 -407.98774 3.7127693e-05 -8.8496928e-06 6.8682303e-05 5.1550469e-05 -407.98774 0 Loop time of 0.246927 on 1 procs for 566 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.985390787 -407.987736366 -407.987736366 Force two-norm initial, final = 1.28796 7.5728e-08 Force max component initial, final = 1.10292 5.88213e-08 Final line search alpha, max atom move = 1 5.88213e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18933 | 0.18933 | 0.18933 | 0.0 | 76.68 Neigh | 0.018097 | 0.018097 | 0.018097 | 0.0 | 7.33 Comm | 0.010549 | 0.010549 | 0.010549 | 0.0 | 4.27 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.16 Other | | 0.02849 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433476 -407.99888 -407.99888 -44.320575 -754.47847 671.21377 -49.697026 -407.99888 0 1433500 -407.99956 -407.99956 14.087654 37.298281 -40.809889 45.774569 -407.99956 0 1433600 -407.9996 -407.9996 0.13164585 -0.94277512 1.6088138 -0.27110112 -407.9996 0 1433700 -407.9996 -407.9996 -1.165621 -1.0766424 -0.99110774 -1.429113 -407.9996 0 1433800 -407.9996 -407.9996 -0.40264192 -0.37060295 -0.48008661 -0.3572362 -407.9996 0 1433900 -407.9996 -407.9996 0.0023539871 -0.0011476856 0.0083443988 -0.00013475195 -407.9996 0 1434000 -407.9996 -407.9996 0.0013181627 0.0019593447 0.0013116648 0.00068347865 -407.9996 0 1434100 -407.9996 -407.9996 6.224786e-06 7.4479291e-06 1.6680157e-06 9.5584131e-06 -407.9996 0 1434200 -407.9996 -407.9996 -3.8939852e-08 -2.4312733e-08 -8.4607454e-08 -7.899368e-09 -407.9996 0 1434269 -407.9996 -407.9996 -1.3140403e-08 1.4885595e-08 -4.4120108e-08 -1.0186694e-08 -407.9996 0 Loop time of 0.329061 on 1 procs for 793 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.998875384 -407.999600648 -407.999600648 Force two-norm initial, final = 0.870078 4.17973e-11 Force max component initial, final = 0.646563 3.77875e-11 Final line search alpha, max atom move = 1 3.77875e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26575 | 0.26575 | 0.26575 | 0.0 | 80.76 Neigh | 0.0087745 | 0.0087745 | 0.0087745 | 0.0 | 2.67 Comm | 0.013395 | 0.013395 | 0.013395 | 0.0 | 4.07 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.04 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.18 Other | | 0.0404 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 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 : 1434269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434269 -408.03697 -408.03697 -379.68278 -184.0722 -472.94102 -482.03511 -408.03697 0 1434300 -408.03792 -408.03792 74.275453 126.31279 35.139775 61.373796 -408.03792 0 1434400 -408.03802 -408.03802 -4.4564076 -7.2001923 -10.085812 3.9167815 -408.03802 0 1434500 -408.03803 -408.03803 -0.15253718 -2.2368307 0.9935144 0.78570472 -408.03803 0 1434600 -408.03803 -408.03803 -0.099167624 -0.087244915 -0.091101141 -0.11915682 -408.03803 0 1434700 -408.03803 -408.03803 3.7752129e-05 0.00012680324 2.0462895e-05 -3.4009753e-05 -408.03803 0 1434800 -408.03803 -408.03803 1.8297083e-07 -9.2951179e-07 2.5558707e-06 -1.0774464e-06 -408.03803 0 1434853 -408.03803 -408.03803 -1.5110964e-08 5.8253517e-07 -9.7476938e-07 3.4690131e-07 -408.03803 0 Loop time of 0.256906 on 1 procs for 584 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.036969087 -408.038027675 -408.038027675 Force two-norm initial, final = 0.613133 1.02399e-09 Force max component initial, final = 0.413083 8.35276e-10 Final line search alpha, max atom move = 1 8.35276e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20159 | 0.20159 | 0.20159 | 0.0 | 78.47 Neigh | 0.015002 | 0.015002 | 0.015002 | 0.0 | 5.84 Comm | 0.010562 | 0.010562 | 0.010562 | 0.0 | 4.11 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.18 Other | | 0.02923 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434853 -408.02545 -408.02545 231.70518 -324.02431 740.6659 278.47394 -408.02545 0 1434900 -408.02621 -408.02621 -27.202097 -61.863754 18.175103 -37.917641 -408.02621 0 1435000 -408.02624 -408.02624 7.1298375 19.667111 5.8319986 -4.1095969 -408.02624 0 1435100 -408.02624 -408.02624 0.10380671 0.44119422 -0.24142413 0.11165004 -408.02624 0 1435200 -408.02624 -408.02624 -0.051846916 0.0026375425 -0.061151311 -0.097026981 -408.02624 0 1435259 -408.02624 -408.02624 -0.00028271752 -0.0033612781 -0.00066150991 0.0031746355 -408.02624 0 Loop time of 0.173228 on 1 procs for 406 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.02544518 -408.026244513 -408.026244513 Force two-norm initial, final = 0.739821 4.02808e-06 Force max component initial, final = 0.634562 2.88131e-06 Final line search alpha, max atom move = 1 2.88131e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13055 | 0.13055 | 0.13055 | 0.0 | 75.36 Neigh | 0.013637 | 0.013637 | 0.013637 | 0.0 | 7.87 Comm | 0.0077708 | 0.0077708 | 0.0077708 | 0.0 | 4.49 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.19 Other | | 0.02088 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 1435259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435259 -407.9887 -407.9887 431.28927 -90.228758 841.11666 542.9799 -407.9887 0 1435300 -407.99017 -407.99017 6.5726688 14.815766 9.1994367 -4.2971959 -407.99017 0 1435400 -407.99025 -407.99025 -1.89661 -1.4128449 -2.661605 -1.6153802 -407.99025 0 1435500 -407.99025 -407.99025 -0.57263789 -0.32489999 -2.5844663 1.1914527 -407.99025 0 1435600 -407.99025 -407.99025 -0.058510861 -0.11118916 0.0032128848 -0.067556311 -407.99025 0 1435700 -407.99025 -407.99025 -0.0017555565 -0.001332903 -0.0042510984 0.00031733202 -407.99025 0 1435800 -407.99025 -407.99025 -0.00028758139 -0.00061099151 -0.0011716864 0.0009199337 -407.99025 0 1435900 -407.99025 -407.99025 -0.00010949973 -6.5035183e-05 -7.3218534e-05 -0.00019024548 -407.99025 0 1435919 -407.99025 -407.99025 1.8529149e-06 3.8593246e-05 -4.310146e-05 1.0066958e-05 -407.99025 0 Loop time of 0.272369 on 1 procs for 660 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.988702852 -407.990248512 -407.990248512 Force two-norm initial, final = 0.875334 5.29635e-08 Force max component initial, final = 0.720738 3.69275e-08 Final line search alpha, max atom move = 1 3.69275e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21253 | 0.21253 | 0.21253 | 0.0 | 78.03 Neigh | 0.014327 | 0.014327 | 0.014327 | 0.0 | 5.26 Comm | 0.011651 | 0.011651 | 0.011651 | 0.0 | 4.28 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.19 Other | | 0.03324 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435919 -407.93308 -407.93308 513.39842 -36.789945 901.58961 675.3956 -407.93308 0 1436000 -407.93518 -407.93518 -47.274939 -8.338987 -56.677057 -76.808773 -407.93518 0 1436100 -407.93522 -407.93522 0.86948313 -1.8862414 -1.3640862 5.858777 -407.93522 0 1436200 -407.93522 -407.93522 -0.00064746874 -0.030919712 -0.011814268 0.040791574 -407.93522 0 1436300 -407.93522 -407.93522 -0.0029413018 -0.0011211388 -0.0051298152 -0.0025729513 -407.93522 0 1436400 -407.93522 -407.93522 2.6786273e-06 7.5322871e-06 1.7626094e-05 -1.7122499e-05 -407.93522 0 1436461 -407.93522 -407.93522 -1.3964401e-08 -6.6119709e-08 5.3992634e-09 1.8827241e-08 -407.93522 0 Loop time of 0.227247 on 1 procs for 542 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.933079782 -407.935217079 -407.935217079 Force two-norm initial, final = 0.983222 9.16315e-11 Force max component initial, final = 0.772774 5.67068e-11 Final line search alpha, max atom move = 1 5.67068e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17522 | 0.17522 | 0.17522 | 0.0 | 77.10 Neigh | 0.014226 | 0.014226 | 0.014226 | 0.0 | 6.26 Comm | 0.0098729 | 0.0098729 | 0.0098729 | 0.0 | 4.34 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.18 Other | | 0.02746 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436461 -407.86534 -407.86534 492.40173 -92.705563 874.57112 695.33963 -407.86534 0 1436500 -407.8674 -407.8674 -37.565737 -9.6453853 -67.851591 -35.200235 -407.8674 0 1436600 -407.86754 -407.86754 -29.68034 -26.306209 -46.825913 -15.9089 -407.86754 0 1436700 -407.86754 -407.86754 0.0045671417 -0.048436059 0.047515509 0.014621975 -407.86754 0 1436800 -407.86754 -407.86754 -0.0030907497 -0.0013776349 -0.00141838 -0.0064762342 -407.86754 0 1436900 -407.86754 -407.86754 1.3177289e-09 -7.159848e-07 3.826472e-07 3.3729078e-07 -407.86754 0 1436963 -407.86754 -407.86754 1.0007564e-06 9.214357e-07 1.1841055e-06 8.9672805e-07 -407.86754 0 Loop time of 0.21246 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.86533714 -407.867542914 -407.867542914 Force two-norm initial, final = 0.978248 1.50039e-09 Force max component initial, final = 0.74987 1.0152e-09 Final line search alpha, max atom move = 1 1.0152e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16027 | 0.16027 | 0.16027 | 0.0 | 75.44 Neigh | 0.017235 | 0.017235 | 0.017235 | 0.0 | 8.11 Comm | 0.0093675 | 0.0093675 | 0.0093675 | 0.0 | 4.41 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.16 Other | | 0.02518 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436963 -407.79573 -407.79573 381.80343 -219.36455 752.33286 612.44197 -407.79573 0 1437000 -407.79736 -407.79736 26.72045 20.484792 51.125248 8.5513114 -407.79736 0 1437100 -407.79748 -407.79748 1.6269702 1.7466642 1.4974262 1.6368204 -407.79748 0 1437200 -407.79748 -407.79748 0.48091789 -1.0598149 0.49294297 2.0096256 -407.79748 0 1437300 -407.79748 -407.79748 0.014561792 0.055501521 0.084652275 -0.096468421 -407.79748 0 1437400 -407.79748 -407.79748 -0.00042961991 -0.00025477125 -0.00030425277 -0.0007298357 -407.79748 0 1437500 -407.79748 -407.79748 -3.8789406e-05 -0.00018891315 -0.00045883168 0.00053137661 -407.79748 0 1437600 -407.79748 -407.79748 -3.6905258e-06 7.1829621e-06 -1.1577778e-05 -6.6767611e-06 -407.79748 0 1437700 -407.79748 -407.79748 -7.8441089e-08 -3.992506e-08 -1.3746098e-07 -5.7937221e-08 -407.79748 0 1437711 -407.79748 -407.79748 1.4597171e-08 4.9069096e-09 4.310766e-08 -4.2230584e-09 -407.79748 0 Loop time of 0.307727 on 1 procs for 748 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.795726531 -407.797480146 -407.797480146 Force two-norm initial, final = 0.866777 1.24763e-10 Force max component initial, final = 0.645283 3.69708e-11 Final line search alpha, max atom move = 1 3.69708e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23966 | 0.23966 | 0.23966 | 0.0 | 77.88 Neigh | 0.016536 | 0.016536 | 0.016536 | 0.0 | 5.37 Comm | 0.013244 | 0.013244 | 0.013244 | 0.0 | 4.30 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.17 Other | | 0.03765 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437711 -407.73673 -407.73673 277.50851 -278.24632 609.86969 500.90216 -407.73673 0 1437800 -407.73787 -407.73787 -4.6360925 -29.184132 7.2360747 8.0397795 -407.73787 0 1437900 -407.73789 -407.73789 0.055944945 0.10950588 -1.5415628 1.5998918 -407.73789 0 1438000 -407.73789 -407.73789 -0.080309364 0.045211672 -0.172307 -0.11383276 -407.73789 0 1438087 -407.73789 -407.73789 -0.02428222 -0.023348329 -0.029179518 -0.020318812 -407.73789 0 Loop time of 0.166497 on 1 procs for 376 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.73673117 -407.737887654 -407.737887654 Force two-norm initial, final = 0.727592 4.17894e-05 Force max component initial, final = 0.523248 2.50328e-05 Final line search alpha, max atom move = 1 2.50328e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12392 | 0.12392 | 0.12392 | 0.0 | 74.43 Neigh | 0.015626 | 0.015626 | 0.015626 | 0.0 | 9.38 Comm | 0.0074236 | 0.0074236 | 0.0074236 | 0.0 | 4.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.17 Other | | 0.01921 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438087 -407.69664 -407.69664 210.20814 -215.60306 450.16988 396.05761 -407.69664 0 1438100 -407.69718 -407.69718 -77.261961 -39.293514 -111.22233 -81.270042 -407.69718 0 1438200 -407.69729 -407.69729 -0.39094935 -0.44090346 0.36765041 -1.099595 -407.69729 0 1438300 -407.69729 -407.69729 0.21679254 -0.034786329 0.44940077 0.23576317 -407.69729 0 1438400 -407.69729 -407.69729 -0.73048842 -1.2760536 -0.8880807 -0.027330992 -407.69729 0 1438500 -407.69729 -407.69729 -0.025146431 -0.035954501 -0.019333752 -0.020151039 -407.69729 0 1438556 -407.69729 -407.69729 0.001685461 -0.0015148468 0.0024903096 0.0040809202 -407.69729 0 Loop time of 0.200154 on 1 procs for 469 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.696639639 -407.697291075 -407.697291075 Force two-norm initial, final = 0.553533 6.97635e-06 Force max component initial, final = 0.386322 3.50226e-06 Final line search alpha, max atom move = 1 3.50226e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15271 | 0.15271 | 0.15271 | 0.0 | 76.30 Neigh | 0.014184 | 0.014184 | 0.014184 | 0.0 | 7.09 Comm | 0.0087671 | 0.0087671 | 0.0087671 | 0.0 | 4.38 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.18 Other | | 0.02407 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438556 -407.67647 -407.67647 148.76859 -99.729545 257.24388 288.79145 -407.67647 0 1438600 -407.67673 -407.67673 2.974281 2.3338396 0.82659121 5.7624122 -407.67673 0 1438700 -407.67675 -407.67675 -1.0870534 -1.1863781 -0.96464031 -1.1101419 -407.67675 0 1438800 -407.67675 -407.67675 -0.73217996 -0.71285431 -0.7983836 -0.68530196 -407.67675 0 1438900 -407.67675 -407.67675 -0.4077391 -0.32494416 -0.37906015 -0.51921299 -407.67675 0 1439000 -407.67675 -407.67675 0.33784348 0.37538353 0.026120976 0.61202595 -407.67675 0 1439100 -407.67675 -407.67675 0.087368486 0.14977615 -0.01539207 0.12772138 -407.67675 0 1439200 -407.67675 -407.67675 0.001953835 0.0053782275 -0.0011533159 0.0016365934 -407.67675 0 1439300 -407.67675 -407.67675 1.093794e-06 3.846196e-05 -7.9265663e-06 -2.7254012e-05 -407.67675 0 1439314 -407.67675 -407.67675 5.6487883e-06 -9.002241e-05 0.00010095525 6.0135252e-06 -407.67675 0 Loop time of 0.302163 on 1 procs for 758 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.676466111 -407.676748311 -407.676748311 Force two-norm initial, final = 0.347317 1.23723e-07 Force max component initial, final = 0.247876 8.66523e-08 Final line search alpha, max atom move = 1 8.66523e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24075 | 0.24075 | 0.24075 | 0.0 | 79.68 Neigh | 0.0094752 | 0.0094752 | 0.0094752 | 0.0 | 3.14 Comm | 0.012957 | 0.012957 | 0.012957 | 0.0 | 4.29 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.04 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.18 Other | | 0.03834 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 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 : 1439314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439314 -407.67332 -407.67332 66.641626 -7.3623992 39.917864 167.36941 -407.67332 0 1439400 -407.67339 -407.67339 4.9954296 5.4808742 9.9582019 -0.4527874 -407.67339 0 1439500 -407.67339 -407.67339 -1.3026978 -4.4428137 0.44797504 0.08674517 -407.67339 0 1439600 -407.67339 -407.67339 -0.04280714 -0.044226415 -0.085607597 0.0014125913 -407.67339 0 1439700 -407.67339 -407.67339 -0.00046500153 0.00067504151 -0.00069586726 -0.0013741788 -407.67339 0 1439800 -407.67339 -407.67339 0.00053024531 0.00018244094 0.00067710901 0.00073118596 -407.67339 0 1439803 -407.67339 -407.67339 0.00020855407 0.0002793114 0.00011222245 0.00023412835 -407.67339 0 Loop time of 0.198716 on 1 procs for 489 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.673315041 -407.673393332 -407.673393332 Force two-norm initial, final = 0.150449 3.34118e-07 Force max component initial, final = 0.143672 2.39778e-07 Final line search alpha, max atom move = 1 2.39778e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15838 | 0.15838 | 0.15838 | 0.0 | 79.70 Neigh | 0.0069911 | 0.0069911 | 0.0069911 | 0.0 | 3.52 Comm | 0.0084462 | 0.0084462 | 0.0084462 | 0.0 | 4.25 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.03 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.18 Other | | 0.02448 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439803 -407.68659 -407.68659 -14.001092 82.203343 -170.37948 46.172858 -407.68659 0 1439900 -407.68665 -407.68665 0.17462365 -0.43159992 -1.1628134 2.1182843 -407.68665 0 1440000 -407.68665 -407.68665 -0.10358318 -0.061178524 -0.15371965 -0.095851352 -407.68665 0 1440100 -407.68665 -407.68665 -0.14101469 -0.015720118 -0.28322243 -0.12410152 -407.68665 0 1440200 -407.68665 -407.68665 -0.053384409 -0.050867269 -0.020645836 -0.088640121 -407.68665 0 1440220 -407.68665 -407.68665 0.00062482029 -0.00077589904 0.00095446025 0.0016958997 -407.68665 0 Loop time of 0.162554 on 1 procs for 417 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.686593905 -407.68664632 -407.68664632 Force two-norm initial, final = 0.169376 1.44623e-05 Force max component initial, final = 0.146263 3.23557e-06 Final line search alpha, max atom move = 1 3.23557e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13331 | 0.13331 | 0.13331 | 0.0 | 82.01 Neigh | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.90 Comm | 0.0066419 | 0.0066419 | 0.0066419 | 0.0 | 4.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.19 Other | | 0.0208 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1440220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440220 -407.71851 -407.71851 -83.35537 184.70249 -361.07395 -73.694657 -407.71851 0 1440300 -407.71872 -407.71872 0.17012041 -1.7169395 0.29224997 1.9350507 -407.71872 0 1440400 -407.71872 -407.71872 -0.24223521 -0.092923667 -0.85882312 0.22504115 -407.71872 0 1440500 -407.71872 -407.71872 -0.124341 -0.028220379 -0.31478292 -0.030019682 -407.71872 0 1440600 -407.71872 -407.71872 -0.078748629 -0.01341413 -0.11320434 -0.10962742 -407.71872 0 1440697 -407.71872 -407.71872 0.0024147345 0.0014678845 0.0029608461 0.002815473 -407.71872 0 Loop time of 0.188239 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.718508615 -407.718720116 -407.718720116 Force two-norm initial, final = 0.358212 3.97074e-06 Force max component initial, final = 0.309958 2.5421e-06 Final line search alpha, max atom move = 1 2.5421e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15317 | 0.15317 | 0.15317 | 0.0 | 81.37 Neigh | 0.0029304 | 0.0029304 | 0.0029304 | 0.0 | 1.56 Comm | 0.0077736 | 0.0077736 | 0.0077736 | 0.0 | 4.13 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.03 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.19 Other | | 0.02396 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 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 : 1440697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440697 -407.76932 -407.76932 -192.02654 216.23548 -564.62037 -227.69472 -407.76932 0 1440700 -407.76946 -407.76946 -11.297363 -76.5606 48.586366 -5.9178547 -407.76946 0 1440800 -407.76994 -407.76994 -0.39107434 -0.76351588 -0.54093406 0.13122693 -407.76994 0 1440900 -407.76994 -407.76994 -0.12529249 -0.80321252 0.018727381 0.40860765 -407.76994 0 1441000 -407.76994 -407.76994 0.57655535 0.43853058 0.68346691 0.60766855 -407.76994 0 1441100 -407.76994 -407.76994 0.23078734 0.15083487 0.26315228 0.27837486 -407.76994 0 1441200 -407.76994 -407.76994 1.5991781e-05 -5.5974011e-05 1.3792497e-05 9.0156856e-05 -407.76994 0 1441252 -407.76994 -407.76994 2.2472023e-05 7.371441e-05 1.9101382e-05 -2.5399725e-05 -407.76994 0 Loop time of 0.224407 on 1 procs for 555 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.769321657 -407.769944656 -407.769944656 Force two-norm initial, final = 0.563145 7.27986e-08 Force max component initial, final = 0.484649 6.32497e-08 Final line search alpha, max atom move = 1 6.32497e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18267 | 0.18267 | 0.18267 | 0.0 | 81.40 Neigh | 0.003958 | 0.003958 | 0.003958 | 0.0 | 1.76 Comm | 0.0091612 | 0.0091612 | 0.0091612 | 0.0 | 4.08 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.19 Other | | 0.02811 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 1441252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441252 -407.83235 -407.83235 -340.08721 132.95055 -754.14702 -399.06515 -407.83235 0 1441300 -407.83352 -407.83352 -0.38948894 27.257382 -6.2413414 -22.184508 -407.83352 0 1441400 -407.83354 -407.83354 -0.66240675 0.98708601 -1.9449138 -1.0293925 -407.83354 0 1441500 -407.83354 -407.83354 -0.62756907 -0.46727229 -1.517965 0.10253006 -407.83354 0 1441600 -407.83354 -407.83354 -0.034817734 -0.056126564 0.035651912 -0.083978548 -407.83354 0 1441700 -407.83354 -407.83354 -0.00047349925 -0.0072406612 -0.0016070156 0.007427179 -407.83354 0 1441800 -407.83354 -407.83354 8.7247085e-05 7.0807881e-05 0.00010796651 8.2966859e-05 -407.83354 0 1441865 -407.83354 -407.83354 1.4533585e-05 3.4863345e-05 4.8949873e-06 3.8424238e-06 -407.83354 0 Loop time of 0.254741 on 1 procs for 613 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.832350987 -407.833543687 -407.833543687 Force two-norm initial, final = 0.754401 3.08964e-08 Force max component initial, final = 0.64723 2.99067e-08 Final line search alpha, max atom move = 1 2.99067e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19696 | 0.19696 | 0.19696 | 0.0 | 77.32 Neigh | 0.015329 | 0.015329 | 0.015329 | 0.0 | 6.02 Comm | 0.011008 | 0.011008 | 0.011008 | 0.0 | 4.32 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.17 Other | | 0.03095 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441865 -407.89547 -407.89547 -450.3599 22.096653 -862.78968 -510.38669 -407.89547 0 1441900 -407.89703 -407.89703 1.2500472 -12.748154 4.4412983 12.056997 -407.89703 0 1442000 -407.89707 -407.89707 -0.99215402 0.99749602 -4.1553737 0.18141561 -407.89707 0 1442100 -407.89707 -407.89707 0.088999006 0.2926871 0.340648 -0.36633808 -407.89707 0 1442200 -407.89707 -407.89707 -0.011291157 -0.037618458 -0.012594601 0.016339587 -407.89707 0 1442300 -407.89707 -407.89707 -5.982999e-05 -0.00077100943 -0.00045083409 0.0010423535 -407.89707 0 1442368 -407.89707 -407.89707 -9.0790325e-06 -1.3544463e-05 -1.5530645e-05 1.8380102e-06 -407.89707 0 Loop time of 0.209265 on 1 procs for 503 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.895472389 -407.897069514 -407.897069514 Force two-norm initial, final = 0.876391 6.30323e-08 Force max component initial, final = 0.740295 1.35975e-08 Final line search alpha, max atom move = 1 1.35975e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16618 | 0.16618 | 0.16618 | 0.0 | 79.41 Neigh | 0.0079458 | 0.0079458 | 0.0079458 | 0.0 | 3.80 Comm | 0.0088463 | 0.0088463 | 0.0088463 | 0.0 | 4.23 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.18 Other | | 0.02586 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442368 -407.94835 -407.94835 -467.06384 -9.4511027 -868.64337 -523.09704 -407.94835 0 1442400 -407.94988 -407.94988 0.13650097 -3.4371057 -2.2608665 6.1074752 -407.94988 0 1442500 -407.94991 -407.94991 -0.90670936 -0.15248477 -1.9080563 -0.65958697 -407.94991 0 1442600 -407.94991 -407.94991 0.50621233 0.5876139 0.17251778 0.7585053 -407.94991 0 1442700 -407.94991 -407.94991 0.07219231 0.066009131 0.16887018 -0.018302384 -407.94991 0 1442800 -407.94991 -407.94991 0.023213225 -0.059905208 0.074909514 0.05463537 -407.94991 0 1442900 -407.94991 -407.94991 0.035401607 0.04329964 0.035969649 0.026935533 -407.94991 0 1443000 -407.94991 -407.94991 0.032437121 0.016321107 0.046604761 0.034385495 -407.94991 0 1443100 -407.94991 -407.94991 0.0030005346 0.0029198803 0.0028370327 0.003244691 -407.94991 0 1443200 -407.94991 -407.94991 5.4682529e-06 1.0444509e-05 2.8577687e-05 -2.2617438e-05 -407.94991 0 1443278 -407.94991 -407.94991 2.2135841e-07 5.9647842e-08 1.8776619e-07 4.166612e-07 -407.94991 0 Loop time of 0.369079 on 1 procs for 910 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.948350931 -407.949913597 -407.949913597 Force two-norm initial, final = 0.885456 3.95766e-10 Force max component initial, final = 0.745103 3.57315e-10 Final line search alpha, max atom move = 1 3.57315e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29655 | 0.29655 | 0.29655 | 0.0 | 80.35 Neigh | 0.010483 | 0.010483 | 0.010483 | 0.0 | 2.84 Comm | 0.015383 | 0.015383 | 0.015383 | 0.0 | 4.17 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.18 Other | | 0.0459 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443278 -407.98459 -407.98459 -404.78734 41.418566 -797.83206 -457.94853 -407.98459 0 1443300 -407.98572 -407.98572 7.871353 26.23269 0.031323896 -2.6499552 -407.98572 0 1443400 -407.98577 -407.98577 -0.13857354 0.83162012 1.1207075 -2.3680483 -407.98577 0 1443500 -407.98577 -407.98577 -0.16334059 -0.36243465 0.017256738 -0.14484386 -407.98577 0 1443600 -407.98577 -407.98577 -0.01752559 -0.012797791 -0.014340919 -0.025438062 -407.98577 0 1443700 -407.98577 -407.98577 -0.00039747811 2.5543897e-05 0.0011887721 -0.0024067503 -407.98577 0 1443751 -407.98577 -407.98577 0.00055887579 0.0031415435 -0.0012253314 -0.00023958478 -407.98577 0 Loop time of 0.209254 on 1 procs for 473 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.984588962 -407.985765741 -407.985765741 Force two-norm initial, final = 0.802147 2.94746e-06 Force max component initial, final = 0.684165 2.69269e-06 Final line search alpha, max atom move = 1 2.69269e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16421 | 0.16421 | 0.16421 | 0.0 | 78.47 Neigh | 0.011955 | 0.011955 | 0.011955 | 0.0 | 5.71 Comm | 0.0084932 | 0.0084932 | 0.0084932 | 0.0 | 4.06 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.04 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.17 Other | | 0.02417 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443751 -408.00025 -408.00025 -268.61009 225.05495 -710.71829 -320.16692 -408.00025 0 1443800 -408.00093 -408.00093 -0.17762972 -1.9520553 1.5503872 -0.13122101 -408.00093 0 1443900 -408.00093 -408.00093 0.1046539 -0.076487202 -0.19256737 0.58301628 -408.00093 0 1444000 -408.00093 -408.00093 0.16607858 -0.052261522 0.25888321 0.29161404 -408.00093 0 1444100 -408.00093 -408.00093 -0.15778553 -0.29843288 -0.28080441 0.10588071 -408.00093 0 1444200 -408.00093 -408.00093 0.053171383 0.046128873 0.038183206 0.07520207 -408.00093 0 1444300 -408.00093 -408.00093 0.017437765 0.024868869 0.033845679 -0.0064012526 -408.00093 0 1444400 -408.00093 -408.00093 0.031577434 0.018873891 -0.021959875 0.097818286 -408.00093 0 1444500 -408.00093 -408.00093 0.0011099963 0.00064629464 0.00056081484 0.0021228796 -408.00093 0 1444600 -408.00093 -408.00093 4.515805e-08 2.3937096e-07 -8.1855646e-08 -2.2041163e-08 -408.00093 0 1444607 -408.00093 -408.00093 -7.9207348e-08 -4.6403994e-06 3.8181614e-06 5.8461598e-07 -408.00093 0 Loop time of 0.354609 on 1 procs for 856 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.000252232 -408.000934477 -408.000934477 Force two-norm initial, final = 0.702606 5.79072e-09 Force max component initial, final = 0.60931 3.97639e-09 Final line search alpha, max atom move = 1 3.97639e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29008 | 0.29008 | 0.29008 | 0.0 | 81.80 Neigh | 0.0059738 | 0.0059738 | 0.0059738 | 0.0 | 1.68 Comm | 0.014221 | 0.014221 | 0.014221 | 0.0 | 4.01 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.18 Other | | 0.04359 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 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 : 1444607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444607 -407.99184 -407.99184 -2.2437882 625.25144 -590.95115 -41.031659 -407.99184 0 1444700 -407.99228 -407.99228 1.5678844 2.5649857 0.1896359 1.9490315 -407.99228 0 1444800 -407.99228 -407.99228 -0.26561687 0.69771803 -1.2991672 -0.19540143 -407.99228 0 1444900 -407.99228 -407.99228 0.23377714 0.99389219 0.76007692 -1.0526377 -407.99228 0 1445000 -407.99228 -407.99228 -0.020890975 -0.11873752 -0.051124657 0.10718925 -407.99228 0 1445100 -407.99228 -407.99228 0.015685507 -0.033347311 0.057656675 0.022747157 -407.99228 0 1445200 -407.99228 -407.99228 0.0017970322 0.0022357064 -0.001040807 0.0041961971 -407.99228 0 1445300 -407.99228 -407.99228 0.00015599274 -0.00014010095 0.00031142791 0.00029665127 -407.99228 0 1445400 -407.99228 -407.99228 -4.7954571e-05 5.983724e-06 2.2880739e-06 -0.00015213551 -407.99228 0 1445500 -407.99228 -407.99228 3.6332137e-08 4.640843e-08 2.8673821e-08 3.3914159e-08 -407.99228 0 1445528 -407.99228 -407.99228 2.6518977e-09 1.6882026e-09 1.2702487e-08 -6.4349968e-09 -407.99228 0 Loop time of 0.396936 on 1 procs for 921 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.991838907 -407.992284292 -407.992284292 Force two-norm initial, final = 0.740828 2.7604e-11 Force max component initial, final = 0.535947 1.08933e-11 Final line search alpha, max atom move = 1 1.08933e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32695 | 0.32695 | 0.32695 | 0.0 | 82.37 Neigh | 0.0045385 | 0.0045385 | 0.0045385 | 0.0 | 1.14 Comm | 0.015574 | 0.015574 | 0.015574 | 0.0 | 3.92 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.18 Other | | 0.04902 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1445528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445528 -407.95515 -407.95515 365.87691 1173.6274 -454.60488 378.60822 -407.95515 0 1445600 -407.95668 -407.95668 -4.2330103 -11.143585 -1.6010396 0.045593389 -407.95668 0 1445700 -407.9567 -407.9567 1.3687234 2.128308 0.55637228 1.4214898 -407.9567 0 1445800 -407.9567 -407.9567 -0.093516555 -0.097296084 -0.10246289 -0.080790696 -407.9567 0 1445900 -407.9567 -407.9567 1.0483481 2.0391591 0.13597116 0.96991392 -407.9567 0 1446000 -407.9567 -407.9567 0.10309654 0.10189874 0.01577831 0.19161257 -407.9567 0 1446100 -407.9567 -407.9567 0.027049514 -0.035768714 0.0058777016 0.11103955 -407.9567 0 1446200 -407.9567 -407.9567 0.022177288 0.039816193 0.010007249 0.016708423 -407.9567 0 1446300 -407.9567 -407.9567 1.2051874e-06 -4.6637769e-05 4.5402035e-05 4.8512962e-06 -407.9567 0 1446400 -407.9567 -407.9567 1.7242221e-08 3.4160248e-08 7.6316069e-08 -5.8749654e-08 -407.9567 0 1446414 -407.9567 -407.9567 3.9470395e-08 2.6744562e-07 -3.6926923e-07 2.2023479e-07 -407.9567 0 Loop time of 0.398073 on 1 procs for 886 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.955149754 -407.956700581 -407.956700581 Force two-norm initial, final = 1.1364 4.37509e-10 Force max component initial, final = 1.00599 3.16754e-10 Final line search alpha, max atom move = 1 3.16754e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32177 | 0.32177 | 0.32177 | 0.0 | 80.83 Neigh | 0.010247 | 0.010247 | 0.010247 | 0.0 | 2.57 Comm | 0.016139 | 0.016139 | 0.016139 | 0.0 | 4.05 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.20 Other | | 0.04899 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1446414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446414 -407.88842 -407.88842 678.02637 1586.3598 -336.14789 783.86722 -407.88842 0 1446500 -407.89231 -407.89231 -5.4012088 -18.643822 -11.245182 13.685378 -407.89231 0 1446600 -407.89233 -407.89233 -0.41850125 -0.17256433 -0.20669966 -0.87623976 -407.89233 0 1446700 -407.89233 -407.89233 2.7747146 4.9631257 1.0321446 2.3288734 -407.89233 0 1446800 -407.89233 -407.89233 0.11315796 0.11918091 0.15065737 0.069635587 -407.89233 0 1446900 -407.89233 -407.89233 -0.0046652635 -0.002004895 -0.010912789 -0.0010781068 -407.89233 0 1447000 -407.89233 -407.89233 -0.00010009209 -0.00010944509 -0.00021944666 2.8615489e-05 -407.89233 0 1447100 -407.89233 -407.89233 -0.00011477718 -7.9664721e-05 -0.00019584918 -6.8817649e-05 -407.89233 0 1447147 -407.89233 -407.89233 -2.2141605e-05 -2.6717003e-05 -2.4601055e-05 -1.5106755e-05 -407.89233 0 Loop time of 0.368428 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.888422053 -407.892327047 -407.892327047 Force two-norm initial, final = 1.56457 3.38529e-08 Force max component initial, final = 1.36003 2.2894e-08 Final line search alpha, max atom move = 1 2.2894e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28799 | 0.28799 | 0.28799 | 0.0 | 78.17 Neigh | 0.019584 | 0.019584 | 0.019584 | 0.0 | 5.32 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 4.15 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.17 Other | | 0.04483 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447147 -407.79882 -407.79882 749.24802 1536.9577 -260.12112 970.90752 -407.79882 0 1447200 -407.80423 -407.80423 3.2166344 7.8918274 -14.250189 16.008265 -407.80423 0 1447300 -407.80432 -407.80432 5.3133533 7.3136866 5.1852534 3.4411198 -407.80432 0 1447400 -407.80432 -407.80432 3.8372768 5.34467 5.9727037 0.19445656 -407.80432 0 1447500 -407.80432 -407.80432 0.057225907 -0.048502489 -0.55111261 0.77129282 -407.80432 0 1447600 -407.80432 -407.80432 0.010226494 -0.013865362 0.084124414 -0.039579572 -407.80432 0 1447700 -407.80432 -407.80432 0.0034387685 0.0017654288 0.0073732286 0.0011776481 -407.80432 0 1447726 -407.80432 -407.80432 0.00031867509 -0.00036732057 0.00043464575 0.0008887001 -407.80432 0 Loop time of 0.256796 on 1 procs for 579 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.79881914 -407.80432202 -407.80432202 Force two-norm initial, final = 1.60359 9.07817e-07 Force max component initial, final = 1.3182 7.62487e-07 Final line search alpha, max atom move = 1 7.62487e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19999 | 0.19999 | 0.19999 | 0.0 | 77.88 Neigh | 0.016009 | 0.016009 | 0.016009 | 0.0 | 6.23 Comm | 0.010537 | 0.010537 | 0.010537 | 0.0 | 4.10 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.17 Other | | 0.02974 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447726 -407.69881 -407.69881 453.08556 754.04877 -217.36976 822.57768 -407.69881 0 1447800 -407.70279 -407.70279 30.654087 68.194346 67.169255 -43.40134 -407.70279 0 1447900 -407.70283 -407.70283 -0.51077586 -0.45197207 -0.19479641 -0.88555911 -407.70283 0 1448000 -407.70283 -407.70283 0.24638957 -0.068178873 0.24264254 0.56470506 -407.70283 0 1448100 -407.70283 -407.70283 -0.9363609 -0.8813447 -0.94685906 -0.98087894 -407.70283 0 1448200 -407.70283 -407.70283 0.02906456 0.093242524 0.044550664 -0.050599507 -407.70283 0 1448300 -407.70283 -407.70283 -0.026120589 0.00049368119 -0.024996449 -0.053858998 -407.70283 0 1448372 -407.70283 -407.70283 0.0010344072 0.0043221943 0.0021550983 -0.0033740711 -407.70283 0 Loop time of 0.289456 on 1 procs for 646 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.698812308 -407.702833668 -407.702833668 Force two-norm initial, final = 1.01036 6.30812e-06 Force max component initial, final = 0.705845 3.70845e-06 Final line search alpha, max atom move = 1 3.70845e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23132 | 0.23132 | 0.23132 | 0.0 | 79.91 Neigh | 0.013108 | 0.013108 | 0.013108 | 0.0 | 4.53 Comm | 0.011528 | 0.011528 | 0.011528 | 0.0 | 3.98 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.17 Other | | 0.03291 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448372 -407.58648 -407.58648 -165.62292 -661.2716 -222.44311 386.84594 -407.58648 0 1448400 -407.58798 -407.58798 80.008139 53.728337 22.585303 163.71078 -407.58798 0 1448500 -407.58806 -407.58806 0.23173643 3.3513502 -6.4328215 3.7766807 -407.58806 0 1448600 -407.58807 -407.58807 -0.058063046 -0.25402472 0.098783865 -0.018948288 -407.58807 0 1448700 -407.58807 -407.58807 -1.2083023 -1.5079625 -0.32214159 -1.7948028 -407.58807 0 1448800 -407.58807 -407.58807 -0.016464106 -0.013040681 0.05934928 -0.095700915 -407.58807 0 1448900 -407.58807 -407.58807 -0.065122456 -0.037501179 -0.085881529 -0.071984659 -407.58807 0 1449000 -407.58807 -407.58807 0.047694246 0.070373334 0.064991779 0.0077176243 -407.58807 0 1449100 -407.58807 -407.58807 -0.001661546 -0.00098447375 0.0002544254 -0.0042545896 -407.58807 0 1449200 -407.58807 -407.58807 0.0045244974 0.0064429384 0.0037743879 0.003356166 -407.58807 0 1449300 -407.58807 -407.58807 0.001353633 0.00086609834 0.0025674073 0.00062739329 -407.58807 0 1449400 -407.58807 -407.58807 9.6349157e-05 0.00017620064 2.7260996e-05 8.5585838e-05 -407.58807 0 1449429 -407.58807 -407.58807 -4.9710437e-05 -4.7855947e-05 -4.9115604e-05 -5.215976e-05 -407.58807 0 Loop time of 0.455893 on 1 procs for 1057 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 = -407.586483445 -407.588071764 -407.588071764 Force two-norm initial, final = 0.703758 7.46933e-08 Force max component initial, final = 0.567611 4.47565e-08 Final line search alpha, max atom move = 1 4.47565e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36644 | 0.36644 | 0.36644 | 0.0 | 80.38 Neigh | 0.017581 | 0.017581 | 0.017581 | 0.0 | 3.86 Comm | 0.018045 | 0.018045 | 0.018045 | 0.0 | 3.96 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.18 Other | | 0.05287 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449429 -407.45761 -407.45761 -686.54476 -1808.0405 -286.91472 35.320964 -407.45761 0 1449500 -407.45842 -407.45842 0.82111773 1.2366415 0.61065704 0.61605465 -407.45842 0 1449600 -407.45842 -407.45842 -0.76385723 -0.79138595 1.013348 -2.5135337 -407.45842 0 1449700 -407.45842 -407.45842 -0.26475915 -0.21960291 -0.39467087 -0.18000368 -407.45842 0 1449800 -407.45842 -407.45842 0.00060036356 -0.0032469963 0.0050765194 -2.8432369e-05 -407.45842 0 1449900 -407.45842 -407.45842 -2.2985427e-06 -4.2854099e-06 -9.3757319e-07 -1.6726451e-06 -407.45842 0 1449908 -407.45842 -407.45842 -7.9135405e-07 -1.9624484e-06 -4.7495082e-06 4.3378944e-06 -407.45842 0 Loop time of 0.198566 on 1 procs for 479 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.457606415 -407.45841696 -407.45841696 Force two-norm initial, final = 1.57196 6.31366e-09 Force max component initial, final = 1.55178 4.07339e-09 Final line search alpha, max atom move = 1 4.07339e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16082 | 0.16082 | 0.16082 | 0.0 | 80.99 Neigh | 0.0054562 | 0.0054562 | 0.0054562 | 0.0 | 2.75 Comm | 0.008002 | 0.008002 | 0.008002 | 0.0 | 4.03 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.19 Other | | 0.02386 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 1449908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449908 -407.32244 -407.32244 -706.09538 -1908.8482 -310.30976 100.87178 -407.32244 0 1450000 -407.32347 -407.32347 -0.70872636 0.35191147 -0.85216134 -1.6259292 -407.32347 0 1450100 -407.32347 -407.32347 -0.16173226 0.092693705 0.10358716 -0.68147765 -407.32347 0 1450200 -407.32347 -407.32347 -0.24327635 -0.231446 -0.17894699 -0.31943607 -407.32347 0 1450300 -407.32347 -407.32347 -0.00058921411 -0.0009083796 -0.001465523 0.00060626024 -407.32347 0 1450322 -407.32347 -407.32347 -1.227124e-05 -1.3315121e-05 -1.3323731e-05 -1.0174869e-05 -407.32347 0 Loop time of 0.184455 on 1 procs for 414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.322443176 -407.323468951 -407.323468951 Force two-norm initial, final = 1.66244 3.57455e-08 Force max component initial, final = 1.63751 1.14288e-08 Final line search alpha, max atom move = 1 1.14288e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14385 | 0.14385 | 0.14385 | 0.0 | 77.99 Neigh | 0.01096 | 0.01096 | 0.01096 | 0.0 | 5.94 Comm | 0.0076826 | 0.0076826 | 0.0076826 | 0.0 | 4.17 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.18 Other | | 0.02158 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450322 -407.19329 -407.19329 -433.04797 -1442.9666 -248.57301 392.39568 -407.19329 0 1450400 -407.19472 -407.19472 -3.2718262 -4.6483167 -5.6792802 0.51211845 -407.19472 0 1450500 -407.19474 -407.19474 10.335326 1.837489 20.144608 9.0238816 -407.19474 0 1450600 -407.19474 -407.19474 -0.94486508 -0.2750346 -0.42202371 -2.1375369 -407.19474 0 1450700 -407.19474 -407.19474 0.0096400022 0.0086491734 0.012777502 0.0074933316 -407.19474 0 1450800 -407.19474 -407.19474 3.6177392e-05 0.00033099751 -3.5418247e-05 -0.00018704709 -407.19474 0 1450900 -407.19474 -407.19474 5.9531549e-06 -1.5814871e-06 4.5347559e-05 -2.5906607e-05 -407.19474 0 1450929 -407.19474 -407.19474 -9.0459675e-08 1.6783722e-08 -2.3241939e-07 -5.5743356e-08 -407.19474 0 Loop time of 0.268157 on 1 procs for 607 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.193286867 -407.194738624 -407.194738624 Force two-norm initial, final = 1.30631 9.73132e-10 Force max component initial, final = 1.23726 2.69748e-10 Final line search alpha, max atom move = 1 2.69748e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21016 | 0.21016 | 0.21016 | 0.0 | 78.37 Neigh | 0.015156 | 0.015156 | 0.015156 | 0.0 | 5.65 Comm | 0.010996 | 0.010996 | 0.010996 | 0.0 | 4.10 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.17 Other | | 0.0313 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450929 -407.07735 -407.07735 -163.6958 -961.33553 -171.04983 641.29795 -407.07735 0 1451000 -407.07945 -407.07945 20.041883 -9.6992146 46.002021 23.822843 -407.07945 0 1451100 -407.0795 -407.0795 -1.7120407 -1.0914165 -3.9098507 -0.13485493 -407.0795 0 1451200 -407.0795 -407.0795 0.80769732 2.3034011 2.0553483 -1.9356575 -407.0795 0 1451300 -407.0795 -407.0795 -0.071520517 -0.074182703 -0.078007578 -0.06237127 -407.0795 0 1451400 -407.0795 -407.0795 -0.0029230601 -0.011553106 0.0045466238 -0.0017626977 -407.0795 0 1451500 -407.0795 -407.0795 -0.0027087753 -0.0019259964 -0.0030959312 -0.0031043985 -407.0795 0 1451600 -407.0795 -407.0795 -1.2430819e-05 2.5146062e-05 4.5864216e-05 -0.00010830273 -407.0795 0 1451700 -407.0795 -407.0795 -1.1013736e-06 -7.0738731e-07 -1.4216927e-06 -1.1750408e-06 -407.0795 0 1451800 -407.0795 -407.0795 -3.7060339e-08 -9.0233002e-08 -1.5476307e-08 -5.4717075e-09 -407.0795 0 1451891 -407.0795 -407.0795 8.3424776e-09 1.6510001e-08 7.4170587e-09 1.1003726e-09 -407.0795 0 Loop time of 0.433952 on 1 procs for 962 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.077352929 -407.079504904 -407.079504904 Force two-norm initial, final = 1.01784 1.57335e-11 Force max component initial, final = 0.824078 1.41595e-11 Final line search alpha, max atom move = 1 1.41595e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34196 | 0.34196 | 0.34196 | 0.0 | 78.80 Neigh | 0.023391 | 0.023391 | 0.023391 | 0.0 | 5.39 Comm | 0.017691 | 0.017691 | 0.017691 | 0.0 | 4.08 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.17 Other | | 0.05003 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451891 -406.9798 -406.9798 8.8012704 -626.01513 -107.50501 759.92395 -406.9798 0 1451900 -406.98187 -406.98187 -294.94341 -180.47195 -143.5384 -560.81989 -406.98187 0 1452000 -406.98239 -406.98239 -0.78792784 -3.0688082 -4.3102135 5.0152381 -406.98239 0 1452100 -406.98239 -406.98239 -1.1427656 -2.5391903 -1.6753058 0.78619948 -406.98239 0 1452200 -406.98239 -406.98239 -0.13664831 -0.4864434 0.35236094 -0.27586248 -406.98239 0 1452300 -406.98239 -406.98239 -0.37477246 -0.75050033 0.013073155 -0.38689021 -406.98239 0 1452354 -406.98239 -406.98239 -0.010774661 0.089509696 -0.082812922 -0.039020757 -406.98239 0 Loop time of 0.212995 on 1 procs for 463 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.979796434 -406.9823895 -406.9823895 Force two-norm initial, final = 0.873491 0.000111913 Force max component initial, final = 0.651397 7.67595e-05 Final line search alpha, max atom move = 1 7.67595e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16311 | 0.16311 | 0.16311 | 0.0 | 76.58 Neigh | 0.016406 | 0.016406 | 0.016406 | 0.0 | 7.70 Comm | 0.0090449 | 0.0090449 | 0.0090449 | 0.0 | 4.25 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.04 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.15 Other | | 0.02402 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452354 -406.90217 -406.90217 111.58487 -387.70059 -56.261481 778.71669 -406.90217 0 1452400 -406.90462 -406.90462 39.403376 66.069827 6.1838355 45.956466 -406.90462 0 1452500 -406.90474 -406.90474 -2.6385765 -9.1784052 3.3363718 -2.0736962 -406.90474 0 1452600 -406.90474 -406.90474 -0.78066236 -1.0547409 -1.6471115 0.35986532 -406.90474 0 1452700 -406.90474 -406.90474 0.7250675 1.090965 0.54943631 0.53480123 -406.90474 0 1452800 -406.90474 -406.90474 0.10528457 0.16814918 0.15559461 -0.0078900759 -406.90474 0 1452900 -406.90474 -406.90474 0.0019932083 0.0033242286 0.002375354 0.00028004242 -406.90474 0 1453000 -406.90474 -406.90474 4.0210808e-05 2.9589382e-05 1.5832747e-05 7.5210294e-05 -406.90474 0 1453100 -406.90474 -406.90474 4.5197755e-07 -1.2969435e-06 8.611538e-07 1.7917223e-06 -406.90474 0 1453192 -406.90474 -406.90474 3.1906504e-08 4.6411089e-08 2.8664115e-08 2.0644309e-08 -406.90474 0 Loop time of 0.372088 on 1 procs for 838 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 = -406.902166808 -406.90473836 -406.90473836 Force two-norm initial, final = 0.775345 5.11984e-11 Force max component initial, final = 0.667567 3.98014e-11 Final line search alpha, max atom move = 1 3.98014e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2945 | 0.2945 | 0.2945 | 0.0 | 79.15 Neigh | 0.018573 | 0.018573 | 0.018573 | 0.0 | 4.99 Comm | 0.015193 | 0.015193 | 0.015193 | 0.0 | 4.08 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.16 Other | | 0.04309 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453192 -406.84445 -406.84445 154.97668 -215.35815 -21.047462 701.33565 -406.84445 0 1453200 -406.84599 -406.84599 -28.553918 -12.812554 -18.444515 -54.404686 -406.84599 0 1453300 -406.8465 -406.8465 -1.537104 -1.7958977 -1.764826 -1.0505883 -406.8465 0 1453400 -406.84652 -406.84652 -0.015180812 -0.60571178 0.23616981 0.32399953 -406.84652 0 1453500 -406.84652 -406.84652 0.37941669 0.7097661 0.10031454 0.32816942 -406.84652 0 1453600 -406.84652 -406.84652 0.008918711 0.2097818 -0.22854863 0.045522962 -406.84652 0 1453700 -406.84652 -406.84652 0.0024907704 0.0037809876 0.0026352395 0.0010560841 -406.84652 0 1453800 -406.84652 -406.84652 7.0392112e-05 8.0373271e-05 5.8281886e-05 7.252118e-05 -406.84652 0 1453900 -406.84652 -406.84652 4.9218896e-08 4.4292403e-08 5.3363333e-08 5.0000951e-08 -406.84652 0 1453920 -406.84652 -406.84652 -5.6385871e-08 1.7788425e-08 -1.5107163e-07 -3.5874408e-08 -406.84652 0 Loop time of 0.326255 on 1 procs for 728 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.844451696 -406.846517172 -406.846517172 Force two-norm initial, final = 0.656264 2.02977e-10 Force max component initial, final = 0.601328 1.29549e-10 Final line search alpha, max atom move = 1 1.29549e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25749 | 0.25749 | 0.25749 | 0.0 | 78.92 Neigh | 0.017248 | 0.017248 | 0.017248 | 0.0 | 5.29 Comm | 0.013257 | 0.013257 | 0.013257 | 0.0 | 4.06 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.04 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.16 Other | | 0.03759 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453920 -406.80523 -406.80523 143.25071 -111.92175 -2.651391 544.32527 -406.80523 0 1454000 -406.80646 -406.80646 3.4467072 7.2438357 -0.48869651 3.5849822 -406.80646 0 1454100 -406.80647 -406.80647 0.97626808 1.3059383 -0.46386108 2.086727 -406.80647 0 1454200 -406.80647 -406.80647 0.75072254 -1.1348864 1.401674 1.98538 -406.80647 0 1454300 -406.80647 -406.80647 0.032623554 1.085653 -0.41654306 -0.57123928 -406.80647 0 1454400 -406.80647 -406.80647 0.031280817 0.070485139 0.070455064 -0.047097753 -406.80647 0 1454500 -406.80647 -406.80647 0.0045133884 0.0064484574 0.0027760968 0.0043156109 -406.80647 0 1454600 -406.80647 -406.80647 1.3172325e-05 6.4937852e-06 -2.4031588e-05 5.7054778e-05 -406.80647 0 1454636 -406.80647 -406.80647 -1.0089276e-06 3.5911707e-06 5.3112733e-07 -7.1490809e-06 -406.80647 0 Loop time of 0.311877 on 1 procs for 716 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.805231838 -406.806473194 -406.806473194 Force two-norm initial, final = 0.498143 1.3994e-08 Force max component initial, final = 0.466791 6.13049e-09 Final line search alpha, max atom move = 1 6.13049e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25081 | 0.25081 | 0.25081 | 0.0 | 80.42 Neigh | 0.011504 | 0.011504 | 0.011504 | 0.0 | 3.69 Comm | 0.012512 | 0.012512 | 0.012512 | 0.0 | 4.01 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.18 Other | | 0.03639 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454636 -406.782 -406.782 106.44052 -44.385096 6.7008862 357.00576 -406.782 0 1454700 -406.78254 -406.78254 11.026519 3.9531205 12.89378 16.232658 -406.78254 0 1454800 -406.78256 -406.78256 1.559934 1.4613002 -0.12184843 3.3403503 -406.78256 0 1454900 -406.78256 -406.78256 0.22691051 0.27859906 0.45956171 -0.05742924 -406.78256 0 1455000 -406.78256 -406.78256 -0.024732935 -0.0017054097 -0.1653288 0.092835407 -406.78256 0 1455100 -406.78256 -406.78256 -0.0021632474 -0.0023399173 -0.0023182631 -0.0018315618 -406.78256 0 1455200 -406.78256 -406.78256 -4.2705089e-08 -1.7374065e-07 -3.1301441e-07 3.5863979e-07 -406.78256 0 1455210 -406.78256 -406.78256 5.7287531e-07 5.681875e-07 7.3627584e-07 4.141626e-07 -406.78256 0 Loop time of 0.27052 on 1 procs for 574 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.782003314 -406.782561408 -406.782561408 Force two-norm initial, final = 0.323617 1.55323e-09 Force max component initial, final = 0.3062 6.31558e-10 Final line search alpha, max atom move = 1 6.31558e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20943 | 0.20943 | 0.20943 | 0.0 | 77.42 Neigh | 0.017896 | 0.017896 | 0.017896 | 0.0 | 6.62 Comm | 0.011202 | 0.011202 | 0.011202 | 0.0 | 4.14 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.04 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.17 Other | | 0.03143 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455210 -406.77323 -406.77323 47.538066 -9.3136787 5.5661194 146.36176 -406.77323 0 1455300 -406.77338 -406.77338 -0.24812223 -4.9696027 2.8035966 1.4216394 -406.77338 0 1455400 -406.77338 -406.77338 -3.3050554 -2.3270494 -2.683903 -4.9042139 -406.77338 0 1455500 -406.77338 -406.77338 0.060761887 -0.26419503 0.383816 0.062664699 -406.77338 0 1455600 -406.77338 -406.77338 0.046658816 -0.061542458 0.012844479 0.18867443 -406.77338 0 1455700 -406.77338 -406.77338 0.001121371 0.0014228027 0.0013668181 0.00057449232 -406.77338 0 1455786 -406.77338 -406.77338 8.3557253e-06 7.4081793e-06 8.0671808e-06 9.5918159e-06 -406.77338 0 Loop time of 0.254699 on 1 procs for 576 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.773229088 -406.773379022 -406.773379022 Force two-norm initial, final = 0.135596 1.45478e-08 Force max component initial, final = 0.125547 8.22767e-09 Final line search alpha, max atom move = 1 8.22767e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20554 | 0.20554 | 0.20554 | 0.0 | 80.70 Neigh | 0.007113 | 0.007113 | 0.007113 | 0.0 | 2.79 Comm | 0.010263 | 0.010263 | 0.010263 | 0.0 | 4.03 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.03 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.21 Other | | 0.03117 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 1455786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455786 -406.77838 -406.77838 -26.558424 4.2152115 -3.3006773 -80.589808 -406.77838 0 1455800 -406.77845 -406.77845 28.166446 70.464898 1.5169694 12.517472 -406.77845 0 1455900 -406.77847 -406.77847 1.4511288 1.0383948 2.9648299 0.35016161 -406.77847 0 1456000 -406.77847 -406.77847 -0.2852159 -0.23602084 -0.22711912 -0.39250772 -406.77847 0 1456100 -406.77847 -406.77847 0.048100748 -0.024425848 0.091374261 0.077353831 -406.77847 0 1456200 -406.77847 -406.77847 0.00014388611 -0.0019622268 0.0025382572 -0.00014437215 -406.77847 0 1456276 -406.77847 -406.77847 -3.3388298e-07 -1.5662035e-07 -6.1286118e-08 -7.8374246e-07 -406.77847 0 Loop time of 0.223781 on 1 procs for 490 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.77837664 -406.77846751 -406.77846751 Force two-norm initial, final = 0.0794233 8.89721e-10 Force max component initial, final = 0.0691317 6.72313e-10 Final line search alpha, max atom move = 1 6.72313e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17856 | 0.17856 | 0.17856 | 0.0 | 79.79 Neigh | 0.0091999 | 0.0091999 | 0.0091999 | 0.0 | 4.11 Comm | 0.0089569 | 0.0089569 | 0.0089569 | 0.0 | 4.00 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.17 Other | | 0.0266 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456276 -406.79766 -406.79766 -88.267102 32.138743 -6.3199961 -290.62005 -406.79766 0 1456300 -406.79802 -406.79802 -51.857589 -25.645929 -17.957634 -111.9692 -406.79802 0 1456400 -406.79806 -406.79806 -0.5174278 -0.50897083 -0.84614563 -0.19716695 -406.79806 0 1456500 -406.79806 -406.79806 0.076536208 0.49433151 0.20632567 -0.47104856 -406.79806 0 1456600 -406.79806 -406.79806 0.05926844 0.13414149 0.030557233 0.013106595 -406.79806 0 1456700 -406.79806 -406.79806 0.00049417637 -0.00043859795 0.00033348135 0.0015876457 -406.79806 0 1456800 -406.79806 -406.79806 5.5560391e-07 7.6844196e-06 -9.0465636e-06 3.0289557e-06 -406.79806 0 1456900 -406.79806 -406.79806 2.1787435e-08 7.6968151e-09 -4.1903177e-09 6.1855807e-08 -406.79806 0 1456995 -406.79806 -406.79806 -3.5176705e-09 -1.5194601e-08 2.9185182e-09 1.7230713e-09 -406.79806 0 Loop time of 0.334739 on 1 procs for 719 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.797659183 -406.798059412 -406.798059412 Force two-norm initial, final = 0.263523 1.36368e-11 Force max component initial, final = 0.249294 1.30325e-11 Final line search alpha, max atom move = 1 1.30325e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26634 | 0.26634 | 0.26634 | 0.0 | 79.57 Neigh | 0.014013 | 0.014013 | 0.014013 | 0.0 | 4.19 Comm | 0.013445 | 0.013445 | 0.013445 | 0.0 | 4.02 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.04 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.18 Other | | 0.04022 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456995 -406.83231 -406.83231 -126.37243 91.224715 1.5121507 -471.85415 -406.83231 0 1457000 -406.83282 -406.83282 -407.14396 -271.92251 -162.8921 -786.61727 -406.83282 0 1457100 -406.83328 -406.83328 -4.1608006 -4.9669158 -0.29023055 -7.2252555 -406.83328 0 1457200 -406.83329 -406.83329 -3.6797686 -0.72689815 -5.8408972 -4.4715105 -406.83329 0 1457300 -406.83329 -406.83329 0.12788719 0.27931899 0.096723948 0.0076186203 -406.83329 0 1457400 -406.83329 -406.83329 -0.010985463 -0.0066104155 -0.034896092 0.0085501194 -406.83329 0 1457433 -406.83329 -406.83329 0.012509766 0.022478301 0.038744837 -0.023693842 -406.83329 0 Loop time of 0.220631 on 1 procs for 438 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.832306041 -406.833289398 -406.833289398 Force two-norm initial, final = 0.430791 4.67128e-05 Force max component initial, final = 0.404719 3.32281e-05 Final line search alpha, max atom move = 1 3.32281e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1709 | 0.1709 | 0.1709 | 0.0 | 77.46 Neigh | 0.014156 | 0.014156 | 0.014156 | 0.0 | 6.42 Comm | 0.0091991 | 0.0091991 | 0.0091991 | 0.0 | 4.17 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.16 Other | | 0.02594 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457433 -406.88435 -406.88435 -143.92873 180.50511 17.239262 -629.53058 -406.88435 0 1457500 -406.88608 -406.88608 25.457327 12.235797 58.435944 5.7002411 -406.88608 0 1457600 -406.88613 -406.88613 -8.0130691 -0.11130867 -9.5884008 -14.339498 -406.88613 0 1457700 -406.88613 -406.88613 -0.087689234 -0.35965851 0.41967183 -0.32308102 -406.88613 0 1457800 -406.88613 -406.88613 0.00052360607 0.0032438123 -0.0020528499 0.00037985574 -406.88613 0 1457900 -406.88613 -406.88613 4.7983239e-07 -1.476021e-06 -8.7610765e-07 3.7916258e-06 -406.88613 0 1458000 -406.88613 -406.88613 -6.3421354e-10 3.9559708e-09 -3.0803279e-10 -5.5505786e-09 -406.88613 0 1458100 -406.88613 -406.88613 1.4233605e-09 -3.5306806e-09 7.3991314e-10 7.0608489e-09 -406.88613 0 1458163 -406.88613 -406.88613 2.4001127e-10 -5.7342229e-10 -6.862437e-10 1.9796998e-09 -406.88613 0 Loop time of 0.355628 on 1 procs for 730 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.884354782 -406.88612899 -406.88612899 Force two-norm initial, final = 0.58589 2.39306e-12 Force max component initial, final = 0.539885 1.69791e-12 Final line search alpha, max atom move = 1 1.69791e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27878 | 0.27878 | 0.27878 | 0.0 | 78.39 Neigh | 0.019218 | 0.019218 | 0.019218 | 0.0 | 5.40 Comm | 0.014673 | 0.014673 | 0.014673 | 0.0 | 4.13 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.16 Other | | 0.04226 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458163 -406.95583 -406.95583 -113.33563 333.51098 46.790279 -720.30815 -406.95583 0 1458200 -406.95805 -406.95805 -50.229289 -55.133595 37.959491 -133.51376 -406.95805 0 1458300 -406.95816 -406.95816 -34.353112 -33.105022 -29.025305 -40.929008 -406.95816 0 1458400 -406.95818 -406.95818 -0.54783327 -2.2710047 -0.83534496 1.4628499 -406.95818 0 1458500 -406.95818 -406.95818 0.50355863 0.95463797 -0.36408084 0.92011875 -406.95818 0 1458600 -406.95818 -406.95818 0.012548942 -0.0013965301 0.012856672 0.026186684 -406.95818 0 1458700 -406.95818 -406.95818 0.00045163676 -0.0029711021 0.00066622395 0.0036597885 -406.95818 0 1458800 -406.95818 -406.95818 6.1951892e-05 0.00012959932 -0.00019879427 0.00025505063 -406.95818 0 1458900 -406.95818 -406.95818 -4.9419861e-05 -7.4108065e-05 -2.5010583e-05 -4.9140934e-05 -406.95818 0 1459000 -406.95818 -406.95818 -9.0860557e-09 -1.1637505e-08 -1.3255983e-08 -2.3646793e-09 -406.95818 0 1459041 -406.95818 -406.95818 4.7376452e-09 4.6644893e-09 7.5167658e-09 2.0316804e-09 -406.95818 0 Loop time of 0.415724 on 1 procs for 878 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.955826165 -406.958178233 -406.958178233 Force two-norm initial, final = 0.707627 7.89491e-12 Force max component initial, final = 0.617627 6.44441e-12 Final line search alpha, max atom move = 1 6.44441e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32726 | 0.32726 | 0.32726 | 0.0 | 78.72 Neigh | 0.021489 | 0.021489 | 0.021489 | 0.0 | 5.17 Comm | 0.017014 | 0.017014 | 0.017014 | 0.0 | 4.09 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.04 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.17 Other | | 0.04912 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459041 -407.04732 -407.04732 -25.098388 558.55051 93.374726 -727.2204 -407.04732 0 1459100 -407.04974 -407.04974 -83.243203 -36.005921 -60.767039 -152.95665 -407.04974 0 1459200 -407.04982 -407.04982 0.28203763 -0.17738128 -2.2139799 3.2374741 -407.04982 0 1459300 -407.04982 -407.04982 -0.21792798 -0.20598078 -0.22595205 -0.22185113 -407.04982 0 1459400 -407.04982 -407.04982 -0.027505033 0.00090490941 -0.064734595 -0.018685414 -407.04982 0 1459500 -407.04982 -407.04982 -1.3804224e-05 -4.0541425e-05 -0.00011653933 0.00011566808 -407.04982 0 1459600 -407.04982 -407.04982 -2.6883422e-07 1.9013657e-07 2.485465e-08 -1.0214939e-06 -407.04982 0 1459700 -407.04982 -407.04982 3.44633e-08 3.8009702e-09 5.7483517e-08 4.2105413e-08 -407.04982 0 1459800 -407.04982 -407.04982 -5.4354137e-09 -9.2496631e-09 -1.0118224e-08 3.0616458e-09 -407.04982 0 1459847 -407.04982 -407.04982 -1.1658287e-09 -8.6175622e-11 -1.6787399e-09 -1.7325706e-09 -407.04982 0 Loop time of 0.370935 on 1 procs for 806 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.047315663 -407.049818504 -407.049818504 Force two-norm initial, final = 0.813262 3.73895e-12 Force max component initial, final = 0.623446 1.48568e-12 Final line search alpha, max atom move = 1 1.48568e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29226 | 0.29226 | 0.29226 | 0.0 | 78.79 Neigh | 0.019593 | 0.019593 | 0.019593 | 0.0 | 5.28 Comm | 0.015763 | 0.015763 | 0.015763 | 0.0 | 4.25 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.17 Other | | 0.04257 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459847 -407.15808 -407.15808 104.25775 840.32717 149.19654 -676.75047 -407.15808 0 1459900 -407.16033 -407.16033 -15.5219 -6.5071699 -2.4044109 -37.65412 -407.16033 0 1460000 -407.16041 -407.16041 0.19384256 -3.3538739 9.1062859 -5.1708844 -407.16041 0 1460100 -407.16041 -407.16041 -0.61108132 -0.21079446 -0.76700993 -0.85543958 -407.16041 0 1460200 -407.16041 -407.16041 0.033405988 -0.76401309 0.38646379 0.47776726 -407.16041 0 1460300 -407.16041 -407.16041 -0.0020937489 0.021080046 -0.014133344 -0.013227949 -407.16041 0 1460400 -407.16041 -407.16041 -0.039729536 -0.095453921 0.015839933 -0.039574621 -407.16041 0 1460500 -407.16041 -407.16041 0.056637477 0.064127828 0.068146975 0.037637627 -407.16041 0 1460600 -407.16041 -407.16041 -0.0025866206 -0.0020223562 -0.0021384939 -0.0035990115 -407.16041 0 1460700 -407.16041 -407.16041 -0.00012632884 -0.00036022755 0.00019880693 -0.00021756588 -407.16041 0 1460800 -407.16041 -407.16041 -2.0681666e-07 5.1501291e-07 2.583974e-07 -1.3938603e-06 -407.16041 0 1460900 -407.16041 -407.16041 -2.7602521e-08 -1.8892906e-08 -4.3409655e-08 -2.0505003e-08 -407.16041 0 1460940 -407.16041 -407.16041 -2.792065e-09 4.3153563e-10 -2.099195e-09 -6.7085356e-09 -407.16041 0 Loop time of 0.512841 on 1 procs for 1093 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.158083851 -407.160414057 -407.160414057 Force two-norm initial, final = 0.950946 7.84469e-12 Force max component initial, final = 0.720328 5.75263e-12 Final line search alpha, max atom move = 1 5.75263e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40254 | 0.40254 | 0.40254 | 0.0 | 78.49 Neigh | 0.028862 | 0.028862 | 0.028862 | 0.0 | 5.63 Comm | 0.020963 | 0.020963 | 0.020963 | 0.0 | 4.09 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.18 Other | | 0.0594 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9350 Ave neighs/atom = 80.6034 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460940 -407.28472 -407.28472 327.31496 1278.1315 221.16947 -517.35608 -407.28472 0 1461000 -407.28643 -407.28643 -6.966407 -6.5322289 -3.717612 -10.64938 -407.28643 0 1461100 -407.28648 -407.28648 3.3134068 -1.1373368 3.4700815 7.6074757 -407.28648 0 1461200 -407.28648 -407.28648 -1.4148692 -3.0364305 -1.9096045 0.70142724 -407.28648 0 1461300 -407.28648 -407.28648 0.089566963 -0.79553187 1.4919929 -0.42776014 -407.28648 0 1461400 -407.28648 -407.28648 -0.061631118 -0.093236365 -0.041914615 -0.049742373 -407.28648 0 1461500 -407.28648 -407.28648 -2.0814737e-06 8.3010917e-06 4.285891e-05 -5.7404423e-05 -407.28648 0 1461556 -407.28648 -407.28648 -2.0557289e-05 -1.8469951e-05 -2.9137628e-05 -1.4064289e-05 -407.28648 0 Loop time of 0.291306 on 1 procs for 616 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.284719095 -407.286478987 -407.286478987 Force two-norm initial, final = 1.20557 3.20328e-08 Force max component initial, final = 1.09559 2.49842e-08 Final line search alpha, max atom move = 1 2.49842e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22889 | 0.22889 | 0.22889 | 0.0 | 78.58 Neigh | 0.013489 | 0.013489 | 0.013489 | 0.0 | 4.63 Comm | 0.012383 | 0.012383 | 0.012383 | 0.0 | 4.25 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.04 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.18 Other | | 0.0359 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461556 -407.42024 -407.42024 622.42644 1820.3517 301.71288 -254.78522 -407.42024 0 1461600 -407.42141 -407.42141 20.107031 0.90157032 20.055389 39.364135 -407.42141 0 1461700 -407.42144 -407.42144 -6.5077317 -7.4673618 -10.634366 -1.4214668 -407.42144 0 1461800 -407.42144 -407.42144 -2.1857084 -1.5591316 -5.5570388 0.55904526 -407.42144 0 1461900 -407.42144 -407.42144 0.58482707 0.0080435948 0.89195614 0.85448148 -407.42144 0 1462000 -407.42144 -407.42144 -0.0065659121 0.0026444203 -0.00046383639 -0.02187832 -407.42144 0 1462100 -407.42144 -407.42144 -0.0039353342 -0.0043723706 -0.0063227586 -0.0011108734 -407.42144 0 1462200 -407.42144 -407.42144 -1.4351538e-05 3.8633998e-05 -0.00010696793 2.5279315e-05 -407.42144 0 1462300 -407.42144 -407.42144 2.1100316e-08 -7.1417887e-07 6.4300006e-07 1.3447977e-07 -407.42144 0 1462335 -407.42144 -407.42144 6.4128919e-08 7.5519834e-08 4.8806854e-08 6.8060068e-08 -407.42144 0 Loop time of 0.356944 on 1 procs for 779 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.420238478 -407.421442857 -407.421442857 Force two-norm initial, final = 1.59894 1.05479e-10 Force max component initial, final = 1.56062 6.47058e-11 Final line search alpha, max atom move = 1 6.47058e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27858 | 0.27858 | 0.27858 | 0.0 | 78.04 Neigh | 0.019724 | 0.019724 | 0.019724 | 0.0 | 5.53 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 4.21 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.17 Other | | 0.0429 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462335 -407.55415 -407.55415 710.51134 1950.8498 307.28254 -126.59831 -407.55415 0 1462400 -407.55511 -407.55511 -0.39709766 2.2371473 -6.5111522 3.0827119 -407.55511 0 1462500 -407.55511 -407.55511 0.091284273 -0.52887834 0.28770412 0.51502704 -407.55511 0 1462600 -407.55511 -407.55511 0.062740265 0.12720097 0.037676045 0.023343786 -407.55511 0 1462700 -407.55511 -407.55511 0.012539334 0.071159415 0.052453595 -0.085995009 -407.55511 0 1462800 -407.55511 -407.55511 0.0063751799 0.006223178 0.00985224 0.0030501218 -407.55511 0 1462900 -407.55511 -407.55511 1.3247198e-06 5.0662999e-06 2.896351e-06 -3.9884914e-06 -407.55511 0 1463000 -407.55511 -407.55511 2.7706378e-07 6.0383641e-10 4.9196465e-07 3.3862287e-07 -407.55511 0 1463047 -407.55511 -407.55511 -4.59267e-09 -8.6365006e-08 1.2927042e-08 5.9659954e-08 -407.55511 0 Loop time of 0.307894 on 1 procs for 712 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.554145899 -407.555110552 -407.555110552 Force two-norm initial, final = 1.69761 9.12013e-11 Force max component initial, final = 1.67318 7.4028e-11 Final line search alpha, max atom move = 1 7.4028e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25025 | 0.25025 | 0.25025 | 0.0 | 81.28 Neigh | 0.006953 | 0.006953 | 0.006953 | 0.0 | 2.26 Comm | 0.012265 | 0.012265 | 0.012265 | 0.0 | 3.98 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.04 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.18 Other | | 0.03775 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1463047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463047 -407.67545 -407.67545 310.21478 1075.0059 232.52788 -376.88941 -407.67545 0 1463100 -407.67689 -407.67689 -7.7304457 -8.6025763 -11.573917 -3.0148438 -407.67689 0 1463200 -407.67693 -407.67693 -5.023337 -10.481707 -4.2659577 -0.32234624 -407.67693 0 1463300 -407.67694 -407.67694 2.9224079 -0.00046963825 3.5376155 5.2300778 -407.67694 0 1463400 -407.67694 -407.67694 -0.24406308 -2.0344403 3.2206322 -1.9183811 -407.67694 0 1463500 -407.67694 -407.67694 -0.45200953 0.31250573 -0.41103292 -1.2575014 -407.67694 0 1463600 -407.67694 -407.67694 -0.22017562 -0.56239587 -0.28189409 0.1837631 -407.67694 0 1463700 -407.67694 -407.67694 -0.47171769 -0.35855503 -0.84302884 -0.21356919 -407.67694 0 1463800 -407.67694 -407.67694 -0.10250448 -0.1082721 -0.10743635 -0.091804979 -407.67694 0 1463900 -407.67694 -407.67694 -0.039397964 -0.043630007 -0.010075477 -0.064488408 -407.67694 0 1464000 -407.67694 -407.67694 -0.034110963 -0.032414644 -0.047133052 -0.022785191 -407.67694 0 1464100 -407.67694 -407.67694 -0.0035265307 -0.0047085243 -0.0036125166 -0.0022585514 -407.67694 0 1464200 -407.67694 -407.67694 -7.5209382e-06 2.6636254e-05 1.9627708e-05 -6.8826777e-05 -407.67694 0 1464300 -407.67694 -407.67694 -2.2385014e-08 1.0954315e-07 1.6767441e-07 -3.4437261e-07 -407.67694 0 1464387 -407.67694 -407.67694 -1.0282577e-08 -1.0341457e-08 -1.1598352e-08 -8.907923e-09 -407.67694 0 Loop time of 0.648152 on 1 procs for 1340 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.675453233 -407.676940974 -407.676940974 Force two-norm initial, final = 1.00556 1.64593e-11 Force max component initial, final = 0.922443 9.95514e-12 Final line search alpha, max atom move = 1 9.95514e-12 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52925 | 0.52925 | 0.52925 | 0.0 | 81.65 Neigh | 0.015639 | 0.015639 | 0.015639 | 0.0 | 2.41 Comm | 0.024946 | 0.024946 | 0.024946 | 0.0 | 3.85 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.03 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.17 Other | | 0.077 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464387 -407.78254 -407.78254 -363.64103 -432.13682 194.20925 -852.99551 -407.78254 0 1464400 -407.78587 -407.78587 -237.87901 -19.538772 -233.03132 -461.06694 -407.78587 0 1464500 -407.78691 -407.78691 -3.5885809 -1.6697016 -3.6880841 -5.4079569 -407.78691 0 1464600 -407.78695 -407.78695 -3.4965457 -1.458061 -2.7155123 -6.3160637 -407.78695 0 1464700 -407.78695 -407.78695 0.088793896 -0.35807455 -0.24347003 0.86792627 -407.78695 0 1464800 -407.78695 -407.78695 0.0024930414 0.0022033035 0.0024780548 0.002797766 -407.78695 0 1464900 -407.78695 -407.78695 1.5637612e-07 -7.728922e-07 1.3528083e-06 -1.1078774e-07 -407.78695 0 1465000 -407.78695 -407.78695 1.2609871e-07 8.7566504e-08 1.5314393e-07 1.3758571e-07 -407.78695 0 1465100 -407.78695 -407.78695 -1.0136369e-10 3.1687432e-09 -4.4236029e-09 9.5076859e-10 -407.78695 0 1465109 -407.78695 -407.78695 -2.9732856e-09 -2.2461506e-09 1.2260468e-10 -6.7963108e-09 -407.78695 0 Loop time of 0.345588 on 1 procs for 722 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.782544655 -407.786950821 -407.786950821 Force two-norm initial, final = 0.873268 6.31163e-12 Force max component initial, final = 0.732077 5.83333e-12 Final line search alpha, max atom move = 1 5.83333e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26564 | 0.26564 | 0.26564 | 0.0 | 76.87 Neigh | 0.024687 | 0.024687 | 0.024687 | 0.0 | 7.14 Comm | 0.014348 | 0.014348 | 0.014348 | 0.0 | 4.15 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.04 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.19 Other | | 0.04012 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465109 -407.88068 -407.88068 -800.4986 -1492.8316 227.2961 -1135.9603 -407.88068 0 1465200 -407.88768 -407.88768 -25.160391 -3.1608671 -49.012439 -23.307868 -407.88768 0 1465300 -407.88775 -407.88775 3.7014173 2.5594129 3.4148295 5.1300096 -407.88775 0 1465400 -407.88775 -407.88775 -1.5397346 -3.2606428 0.035109518 -1.3936705 -407.88775 0 1465500 -407.88775 -407.88775 0.5385183 1.3499111 0.26569185 -4.8088761e-05 -407.88775 0 1465600 -407.88775 -407.88775 0.097376806 -0.16576996 0.27924978 0.17865059 -407.88775 0 1465700 -407.88775 -407.88775 0.01151061 0.018560012 -0.002685971 0.01865779 -407.88775 0 1465800 -407.88775 -407.88775 0.031531693 0.089699042 0.0027807254 0.0021153127 -407.88775 0 1465900 -407.88775 -407.88775 -5.9435422e-05 -0.00012805308 0.00022893791 -0.0002791911 -407.88775 0 1466000 -407.88775 -407.88775 -1.4084606e-07 -4.1916004e-06 2.6209191e-06 1.1481431e-06 -407.88775 0 1466100 -407.88775 -407.88775 -3.1900787e-08 -2.5542571e-08 -2.9670407e-08 -4.0489383e-08 -407.88775 0 1466145 -407.88775 -407.88775 -2.2184816e-09 7.0185249e-09 -3.0857907e-09 -1.0588179e-08 -407.88775 0 Loop time of 0.463032 on 1 procs for 1036 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.880676752 -407.887747661 -407.887747661 Force two-norm initial, final = 1.65115 1.14345e-11 Force max component initial, final = 1.28084 9.08267e-12 Final line search alpha, max atom move = 1 9.08267e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37135 | 0.37135 | 0.37135 | 0.0 | 80.20 Neigh | 0.014707 | 0.014707 | 0.014707 | 0.0 | 3.18 Comm | 0.018828 | 0.018828 | 0.018828 | 0.0 | 4.07 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.18 Other | | 0.05718 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466145 -407.96326 -407.96326 -791.04786 -1653.3668 306.02293 -1025.7997 -407.96326 0 1466200 -407.9689 -407.9689 -7.7819855 -30.979119 9.8091265 -2.1759635 -407.9689 0 1466300 -407.96906 -407.96906 15.088745 5.411275 14.402651 25.452308 -407.96906 0 1466400 -407.96907 -407.96907 4.1930394 4.9454738 2.9141123 4.7195322 -407.96907 0 1466500 -407.96907 -407.96907 -0.026525394 -0.027174115 -0.025173334 -0.027228735 -407.96907 0 1466600 -407.96907 -407.96907 -0.0010620508 -0.00063579365 -0.00099846487 -0.0015518938 -407.96907 0 1466700 -407.96907 -407.96907 -7.1343528e-07 -1.2343165e-06 -1.3681069e-07 -7.6917864e-07 -407.96907 0 1466780 -407.96907 -407.96907 2.087933e-08 4.8580911e-08 3.205402e-07 -3.0648312e-07 -407.96907 0 Loop time of 0.304217 on 1 procs for 635 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.963263487 -407.969068277 -407.969068277 Force two-norm initial, final = 1.71262 3.83479e-10 Force max component initial, final = 1.41778 2.74564e-10 Final line search alpha, max atom move = 1 2.74564e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23275 | 0.23275 | 0.23275 | 0.0 | 76.51 Neigh | 0.022318 | 0.022318 | 0.022318 | 0.0 | 7.34 Comm | 0.012918 | 0.012918 | 0.012918 | 0.0 | 4.25 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.17 Other | | 0.03561 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466780 -408.01688 -408.01688 -529.63493 -1350.9293 429.09107 -667.06661 -408.01688 0 1466800 -408.01957 -408.01957 -0.010908323 -100.43091 13.801276 86.596904 -408.01957 0 1466900 -408.0198 -408.0198 12.591172 1.9921583 17.154702 18.626657 -408.0198 0 1467000 -408.01983 -408.01983 -0.70093724 0.36061653 1.6818234 -4.1452516 -408.01983 0 1467100 -408.01983 -408.01983 -0.080883018 0.15547351 0.042064857 -0.44018742 -408.01983 0 1467200 -408.01983 -408.01983 -0.0048172508 -0.015352578 -0.035635504 0.03653633 -408.01983 0 1467278 -408.01983 -408.01983 0.00057741229 0.0024363502 0.00011565366 -0.00081976701 -408.01983 0 Loop time of 0.239516 on 1 procs for 498 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.016879537 -408.01982901 -408.01982901 Force two-norm initial, final = 1.35651 5.86721e-06 Force max component initial, final = 1.15786 2.08908e-06 Final line search alpha, max atom move = 1 2.08908e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1753 | 0.1753 | 0.1753 | 0.0 | 73.19 Neigh | 0.026154 | 0.026154 | 0.026154 | 0.0 | 10.92 Comm | 0.01044 | 0.01044 | 0.01044 | 0.0 | 4.36 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.16 Other | | 0.02717 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 100 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467278 -408.03712 -408.03712 -132.0108 -812.38402 587.81964 -171.46803 -408.03712 0 1467300 -408.03793 -408.03793 51.594951 83.618882 53.014064 18.151906 -408.03793 0 1467400 -408.03798 -408.03798 -6.5410531 -11.448219 4.0124905 -12.18743 -408.03798 0 1467500 -408.03799 -408.03799 -1.416105 -1.9069341 -4.2926467 1.9512659 -408.03799 0 1467600 -408.03799 -408.03799 -0.023149607 -0.019365479 -0.04229795 -0.0077853912 -408.03799 0 1467700 -408.03799 -408.03799 0.018094099 0.049218527 0.018755446 -0.013691675 -408.03799 0 1467767 -408.03799 -408.03799 -0.003834032 0.0040770087 -0.0076960634 -0.0078830414 -408.03799 0 Loop time of 0.224427 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.037117967 -408.037990248 -408.037990248 Force two-norm initial, final = 0.876528 1.00847e-05 Force max component initial, final = 0.696053 6.75401e-06 Final line search alpha, max atom move = 1 6.75401e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17385 | 0.17385 | 0.17385 | 0.0 | 77.46 Neigh | 0.013685 | 0.013685 | 0.013685 | 0.0 | 6.10 Comm | 0.0095155 | 0.0095155 | 0.0095155 | 0.0 | 4.24 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.04 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.16 Other | | 0.02692 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9358 Ave neighs/atom = 80.6724 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467767 -408.06687 -408.06687 -295.35656 -140.52487 -365.88078 -379.66403 -408.06687 0 1467800 -408.06747 -408.06747 -23.767761 -52.263087 -62.251327 43.211131 -408.06747 0 1467900 -408.06753 -408.06753 -0.93953872 -2.6394254 -1.5370116 1.3578209 -408.06753 0 1468000 -408.06753 -408.06753 0.22873776 -0.059707127 0.24566467 0.50025573 -408.06753 0 1468100 -408.06753 -408.06753 0.025186697 0.015970733 0.1107164 -0.051127042 -408.06753 0 1468200 -408.06753 -408.06753 0.0054761031 -0.0082340076 0.022606649 0.0020556681 -408.06753 0 1468220 -408.06753 -408.06753 0.0010863342 0.00086554103 0.00099143508 0.0014020266 -408.06753 0 Loop time of 0.207913 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.066871456 -408.067528221 -408.067528221 Force two-norm initial, final = 0.477898 1.97084e-06 Force max component initial, final = 0.325275 1.20108e-06 Final line search alpha, max atom move = 1 1.20108e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15844 | 0.15844 | 0.15844 | 0.0 | 76.21 Neigh | 0.015552 | 0.015552 | 0.015552 | 0.0 | 7.48 Comm | 0.0088887 | 0.0088887 | 0.0088887 | 0.0 | 4.28 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.18 Other | | 0.02457 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468220 -408.06031 -408.06031 158.20501 -373.8916 656.54388 191.96274 -408.06031 0 1468300 -408.06088 -408.06088 7.2567316 6.5790794 7.245911 7.9452044 -408.06088 0 1468400 -408.06089 -408.06089 -0.00097336407 -0.21517105 -0.48128607 0.69353703 -408.06089 0 1468500 -408.0609 -408.0609 0.0024926048 -0.35870657 0.2863835 0.079800889 -408.0609 0 1468600 -408.0609 -408.0609 0.3221227 0.24926905 0.31641242 0.40068663 -408.0609 0 1468700 -408.0609 -408.0609 -0.0061738627 -0.0039096639 -0.0096066795 -0.0050052446 -408.0609 0 1468800 -408.0609 -408.0609 0.0063868399 0.0042761697 0.0038687615 0.011015588 -408.0609 0 1468900 -408.0609 -408.0609 0.00088812903 0.0012981494 0.0002660746 0.0011001631 -408.0609 0 1469000 -408.0609 -408.0609 3.5296388e-05 4.3007107e-05 3.2871279e-05 3.0010778e-05 -408.0609 0 1469100 -408.0609 -408.0609 2.3003221e-06 3.6060329e-06 1.0304316e-06 2.2645017e-06 -408.0609 0 1469200 -408.0609 -408.0609 -1.545785e-08 -1.4308022e-08 -2.3166051e-08 -8.8994784e-09 -408.0609 0 1469300 -408.0609 -408.0609 -1.3160403e-08 2.9110973e-09 -8.7322876e-09 -3.3660019e-08 -408.0609 0 1469327 -408.0609 -408.0609 3.2849094e-09 1.3399646e-09 -2.0424433e-10 8.719008e-09 -408.0609 0 Loop time of 0.470004 on 1 procs for 1107 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.060310529 -408.060896721 -408.060896721 Force two-norm initial, final = 0.672757 7.76583e-12 Force max component initial, final = 0.562382 7.46899e-12 Final line search alpha, max atom move = 1 7.46899e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37907 | 0.37907 | 0.37907 | 0.0 | 80.65 Neigh | 0.013326 | 0.013326 | 0.013326 | 0.0 | 2.84 Comm | 0.019014 | 0.019014 | 0.019014 | 0.0 | 4.05 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.04 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.19 Other | | 0.05753 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1469327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469327 -408.02854 -408.02854 363.07657 -146.80355 767.71905 468.3142 -408.02854 0 1469400 -408.02968 -408.02968 4.0371852 3.900341 0.76925845 7.4419563 -408.02968 0 1469500 -408.0297 -408.0297 -1.6464155 3.3076576 -5.1726095 -3.0742945 -408.0297 0 1469600 -408.0297 -408.0297 0.019474623 -0.23670274 -0.32097774 0.61610435 -408.0297 0 1469700 -408.0297 -408.0297 -0.030451665 0.12559955 -0.099337611 -0.11761693 -408.0297 0 1469800 -408.0297 -408.0297 0.00067704795 0.00071183108 0.0005914195 0.00072789327 -408.0297 0 1469900 -408.0297 -408.0297 0.00011786236 9.5792431e-05 6.0756397e-05 0.00019703826 -408.0297 0 1470000 -408.0297 -408.0297 2.9974737e-07 3.1836033e-07 2.8449967e-07 2.963821e-07 -408.0297 0 1470032 -408.0297 -408.0297 1.8502813e-07 1.6108138e-07 2.0329447e-07 1.9070852e-07 -408.0297 0 Loop time of 0.319301 on 1 procs for 705 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.028543441 -408.029696546 -408.029696546 Force two-norm initial, final = 0.79145 2.7655e-10 Force max component initial, final = 0.657686 1.74127e-10 Final line search alpha, max atom move = 1 1.74127e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25008 | 0.25008 | 0.25008 | 0.0 | 78.32 Neigh | 0.014113 | 0.014113 | 0.014113 | 0.0 | 4.42 Comm | 0.013539 | 0.013539 | 0.013539 | 0.0 | 4.24 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.04 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.18 Other | | 0.04085 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470032 -407.97656 -407.97656 485.25134 -61.315545 877.22317 639.8464 -407.97656 0 1470100 -407.97838 -407.97838 23.638917 12.657423 -0.66112149 58.920448 -407.97838 0 1470200 -407.9784 -407.9784 -0.015532426 -0.26621773 -1.5096498 1.7292702 -407.9784 0 1470300 -407.97841 -407.97841 0.23929198 0.22278786 0.20565949 0.28942858 -407.97841 0 1470400 -407.97841 -407.97841 0.010817328 0.037519323 0.040156284 -0.045223624 -407.97841 0 1470500 -407.97841 -407.97841 3.9135452e-06 4.8874743e-06 2.7617737e-06 4.0913877e-06 -407.97841 0 1470514 -407.97841 -407.97841 -3.482865e-06 7.7112414e-06 -2.45843e-05 6.4244641e-06 -407.97841 0 Loop time of 0.211716 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.976564802 -407.978405182 -407.978405182 Force two-norm initial, final = 0.946925 2.99827e-08 Force max component initial, final = 0.751674 2.10635e-08 Final line search alpha, max atom move = 1 2.10635e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16357 | 0.16357 | 0.16357 | 0.0 | 77.26 Neigh | 0.012512 | 0.012512 | 0.012512 | 0.0 | 5.91 Comm | 0.0091577 | 0.0091577 | 0.0091577 | 0.0 | 4.33 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.17 Other | | 0.02603 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470514 -407.90939 -407.90939 566.29638 -10.970805 954.09747 755.76247 -407.90939 0 1470600 -407.91176 -407.91176 -3.6657112 -10.117111 -7.633125 6.7531027 -407.91176 0 1470700 -407.91181 -407.91181 -0.17451927 -0.72077612 -1.0548526 1.2520709 -407.91181 0 1470800 -407.91181 -407.91181 0.015073314 0.054854844 -0.089707089 0.080072188 -407.91181 0 1470900 -407.91181 -407.91181 -0.0063552731 -0.0074959292 -0.0072906586 -0.0042792314 -407.91181 0 1471000 -407.91181 -407.91181 -1.5623699e-07 -2.2840994e-05 1.9894228e-05 2.4780555e-06 -407.91181 0 1471100 -407.91181 -407.91181 -1.6847717e-08 -1.3555541e-07 2.9801287e-08 5.5210974e-08 -407.91181 0 1471198 -407.91181 -407.91181 -3.4767185e-09 -4.1804822e-09 -6.2040104e-09 -4.5662826e-11 -407.91181 0 Loop time of 0.292558 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.909392125 -407.911809746 -407.911809746 Force two-norm initial, final = 1.06055 8.07625e-12 Force max component initial, final = 0.817801 5.31746e-12 Final line search alpha, max atom move = 1 5.31746e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2247 | 0.2247 | 0.2247 | 0.0 | 76.81 Neigh | 0.018339 | 0.018339 | 0.018339 | 0.0 | 6.27 Comm | 0.012801 | 0.012801 | 0.012801 | 0.0 | 4.38 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.18 Other | | 0.0361 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471198 -407.83581 -407.83581 528.91115 -62.250537 906.03984 742.94415 -407.83581 0 1471200 -407.83611 -407.83611 -94.336209 -49.588868 -71.334093 -162.08567 -407.83611 0 1471300 -407.83817 -407.83817 -0.12521135 -4.01634 7.8552962 -4.2145902 -407.83817 0 1471400 -407.83819 -407.83819 -1.6578901 1.8583528 -3.5227083 -3.3093147 -407.83819 0 1471500 -407.83819 -407.83819 -0.24920438 -0.20124472 -0.4300253 -0.11634312 -407.83819 0 1471600 -407.83819 -407.83819 -0.0610504 -0.47316099 0.11817871 0.17183108 -407.83819 0 1471700 -407.83819 -407.83819 0.078742941 -0.021853012 0.10804036 0.15004148 -407.83819 0 1471800 -407.83819 -407.83819 -0.022498979 -0.028697742 -0.02401645 -0.014782746 -407.83819 0 1471900 -407.83819 -407.83819 0.0022926881 0.0029236038 0.0025101299 0.0014443304 -407.83819 0 1471991 -407.83819 -407.83819 -2.6325585e-05 -9.1876445e-05 -6.6159804e-05 7.9059493e-05 -407.83819 0 Loop time of 0.352457 on 1 procs for 793 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.835813757 -407.838186641 -407.838186641 Force two-norm initial, final = 1.02242 1.18788e-07 Force max component initial, final = 0.776901 7.88299e-08 Final line search alpha, max atom move = 1 7.88299e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27327 | 0.27327 | 0.27327 | 0.0 | 77.53 Neigh | 0.018971 | 0.018971 | 0.018971 | 0.0 | 5.38 Comm | 0.015135 | 0.015135 | 0.015135 | 0.0 | 4.29 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.18 Other | | 0.04433 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471991 -407.76785 -407.76785 414.26389 -147.21622 757.91058 632.09733 -407.76785 0 1472000 -407.76916 -407.76916 -30.003714 -37.01142 -37.072202 -15.927521 -407.76916 0 1472100 -407.7696 -407.7696 -1.5568408 -0.93953943 -6.9975043 3.2665213 -407.7696 0 1472200 -407.76962 -407.76962 -0.24278666 -1.1894568 -0.20762353 0.66872031 -407.76962 0 1472300 -407.76962 -407.76962 -0.22458434 -0.36287015 -0.045127973 -0.26575489 -407.76962 0 1472400 -407.76962 -407.76962 -0.0033022209 -0.010414034 -0.0048762015 0.0053835725 -407.76962 0 1472418 -407.76962 -407.76962 -0.0029806551 0.015293886 -0.00024176055 -0.023994091 -407.76962 0 Loop time of 0.202863 on 1 procs for 427 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.767846716 -407.769621323 -407.769621323 Force two-norm initial, final = 0.868648 2.44723e-05 Force max component initial, final = 0.650133 2.05851e-05 Final line search alpha, max atom move = 1 2.05851e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15072 | 0.15072 | 0.15072 | 0.0 | 74.29 Neigh | 0.018496 | 0.018496 | 0.018496 | 0.0 | 9.12 Comm | 0.0089827 | 0.0089827 | 0.0089827 | 0.0 | 4.43 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.17 Other | | 0.02425 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472418 -407.71695 -407.71695 363.06501 -97.919673 642.82286 544.29184 -407.71695 0 1472500 -407.71822 -407.71822 1.9494383 -3.5472266 -2.0493763 11.444918 -407.71822 0 1472600 -407.71824 -407.71824 -0.18264754 -0.11779699 -0.22383475 -0.2063109 -407.71824 0 1472700 -407.71824 -407.71824 0.57231452 1.3946134 0.55003619 -0.22770607 -407.71824 0 1472754 -407.71824 -407.71824 0.099110215 0.0731609 0.028218004 0.19595174 -407.71824 0 Loop time of 0.157937 on 1 procs for 336 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.716945651 -407.718237471 -407.718237471 Force two-norm initial, final = 0.737643 0.00019455 Force max component initial, final = 0.551597 0.000168167 Final line search alpha, max atom move = 1 0.000168167 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1146 | 0.1146 | 0.1146 | 0.0 | 72.56 Neigh | 0.017708 | 0.017708 | 0.017708 | 0.0 | 11.21 Comm | 0.0072398 | 0.0072398 | 0.0072398 | 0.0 | 4.58 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.17 Other | | 0.01807 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472754 -407.68923 -407.68923 296.49397 2.6353771 459.42931 427.41723 -407.68923 0 1472800 -407.68993 -407.68993 -28.549484 -10.901526 -58.474626 -16.272301 -407.68993 0 1472900 -407.68999 -407.68999 1.9408646 7.6867735 -5.5055735 3.6413939 -407.68999 0 1473000 -407.68999 -407.68999 0.021142193 -0.19953885 -1.1434376 1.406403 -407.68999 0 1473100 -407.68999 -407.68999 0.044743184 0.024473303 0.055249642 0.054506606 -407.68999 0 1473200 -407.68999 -407.68999 0.01082975 0.0051221212 0.013881623 0.013485505 -407.68999 0 1473300 -407.68999 -407.68999 -4.1965358e-06 -1.0958241e-05 0.00017394211 -0.00017557348 -407.68999 0 1473400 -407.68999 -407.68999 -2.314652e-05 -3.0323427e-05 -7.7525279e-05 3.8409147e-05 -407.68999 0 1473420 -407.68999 -407.68999 6.0696243e-08 1.6960765e-06 1.6213262e-06 -3.135314e-06 -407.68999 0 Loop time of 0.274628 on 1 procs for 666 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.689227889 -407.689992894 -407.689992894 Force two-norm initial, final = 0.54634 8.72665e-09 Force max component initial, final = 0.394351 2.6915e-09 Final line search alpha, max atom move = 1 2.6915e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21075 | 0.21075 | 0.21075 | 0.0 | 76.74 Neigh | 0.016631 | 0.016631 | 0.016631 | 0.0 | 6.06 Comm | 0.012213 | 0.012213 | 0.012213 | 0.0 | 4.45 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.05 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.17 Other | | 0.03443 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473420 -407.68501 -407.68501 89.40046 4.634219 72.80507 190.76209 -407.68501 0 1473500 -407.68525 -407.68525 7.693905 -27.864851 22.212197 28.734369 -407.68525 0 1473600 -407.68526 -407.68526 0.50775683 -0.072138858 1.154571 0.44083834 -407.68526 0 1473700 -407.68526 -407.68526 0.3133926 -0.072237806 0.53084349 0.48157212 -407.68526 0 1473800 -407.68526 -407.68526 -0.0020354336 -0.034081158 0.0040096632 0.023965194 -407.68526 0 1473894 -407.68526 -407.68526 0.0034163441 0.0037705611 0.0044966016 0.0019818697 -407.68526 0 Loop time of 0.208451 on 1 procs for 474 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.685012947 -407.685259509 -407.685259509 Force two-norm initial, final = 0.183036 5.83146e-06 Force max component initial, final = 0.16378 3.86086e-06 Final line search alpha, max atom move = 1 3.86086e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16274 | 0.16274 | 0.16274 | 0.0 | 78.07 Neigh | 0.0096533 | 0.0096533 | 0.0096533 | 0.0 | 4.63 Comm | 0.0089798 | 0.0089798 | 0.0089798 | 0.0 | 4.31 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.03 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.17 Other | | 0.02665 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473894 -407.70315 -407.70315 -127.88481 -9.0289282 -323.98921 -50.636285 -407.70315 0 1473900 -407.70332 -407.70332 51.40409 80.024432 73.055061 1.1327776 -407.70332 0 1474000 -407.70335 -407.70335 -0.55728862 -0.40434639 -0.23084607 -1.0366734 -407.70335 0 1474100 -407.70336 -407.70336 -0.25927866 -0.10620322 -1.1022924 0.43065962 -407.70336 0 1474200 -407.70336 -407.70336 0.075975824 -0.26093448 0.083370799 0.40549115 -407.70336 0 1474244 -407.70336 -407.70336 0.089518931 0.10815878 0.076705434 0.083692574 -407.70336 0 Loop time of 0.166569 on 1 procs for 350 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.703147733 -407.703356165 -407.703356165 Force two-norm initial, final = 0.287067 0.000154731 Force max component initial, final = 0.278183 9.28523e-05 Final line search alpha, max atom move = 1 9.28523e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13176 | 0.13176 | 0.13176 | 0.0 | 79.11 Neigh | 0.0054784 | 0.0054784 | 0.0054784 | 0.0 | 3.29 Comm | 0.0070946 | 0.0070946 | 0.0070946 | 0.0 | 4.26 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.04 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.19 Other | | 0.02185 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 1474244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474244 -407.74366 -407.74366 -260.84984 29.792931 -589.80878 -222.53367 -407.74366 0 1474300 -407.74428 -407.74428 -0.37766914 -2.6422629 -16.530166 18.039422 -407.74428 0 1474400 -407.74429 -407.74429 0.79016828 1.0376119 1.1318095 0.20108346 -407.74429 0 1474500 -407.74429 -407.74429 0.1940438 -0.38080727 -0.47186005 1.4347987 -407.74429 0 1474600 -407.74429 -407.74429 -0.00089752035 0.25820912 -0.1839845 -0.076917189 -407.74429 0 1474700 -407.74429 -407.74429 0.033400167 0.020629226 0.047408325 0.032162951 -407.74429 0 1474800 -407.74429 -407.74429 0.0062870421 0.0021313795 0.0059735527 0.010756194 -407.74429 0 1474900 -407.74429 -407.74429 0.0027317826 -0.010433739 -0.0085505256 0.027179613 -407.74429 0 1474916 -407.74429 -407.74429 0.0052378944 0.0025657759 0.0039816211 0.0091662864 -407.74429 0 Loop time of 0.302776 on 1 procs for 672 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 = -407.743664549 -407.744291723 -407.744291723 Force two-norm initial, final = 0.550376 1.4498e-05 Force max component initial, final = 0.506361 7.86777e-06 Final line search alpha, max atom move = 1 7.86777e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24251 | 0.24251 | 0.24251 | 0.0 | 80.09 Neigh | 0.006916 | 0.006916 | 0.006916 | 0.0 | 2.28 Comm | 0.012802 | 0.012802 | 0.012802 | 0.0 | 4.23 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.04 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.18 Other | | 0.03988 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474916 -407.80268 -407.80268 -353.90097 50.003552 -759.66269 -352.04378 -407.80268 0 1475000 -407.80377 -407.80377 4.3466868 4.9153652 4.7876968 3.3369982 -407.80377 0 1475100 -407.80378 -407.80378 -0.77370108 -0.59145244 -1.5399731 -0.18967772 -407.80378 0 1475200 -407.80378 -407.80378 0.72075869 0.26990093 1.3149129 0.57746226 -407.80378 0 1475300 -407.80378 -407.80378 0.17122807 0.45531883 0.5179614 -0.45959601 -407.80378 0 1475348 -407.80378 -407.80378 -0.0046813647 0.033788846 -0.0044549559 -0.043377984 -407.80378 0 Loop time of 0.194474 on 1 procs for 432 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.802677856 -407.803780276 -407.803780276 Force two-norm initial, final = 0.731986 5.35515e-05 Force max component initial, final = 0.652041 3.72237e-05 Final line search alpha, max atom move = 1 3.72237e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1488 | 0.1488 | 0.1488 | 0.0 | 76.51 Neigh | 0.013509 | 0.013509 | 0.013509 | 0.0 | 6.95 Comm | 0.0083785 | 0.0083785 | 0.0083785 | 0.0 | 4.31 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.18 Other | | 0.02338 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 1475348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475348 -407.86933 -407.86933 -471.59638 -27.448428 -905.65195 -481.68876 -407.86933 0 1475400 -407.87093 -407.87093 5.11936 5.0229869 9.608506 0.7265871 -407.87093 0 1475500 -407.87096 -407.87096 0.060631782 -0.022062746 -0.13942584 0.34338394 -407.87096 0 1475600 -407.87096 -407.87096 0.037007817 0.031503533 0.031900521 0.047619397 -407.87096 0 1475700 -407.87096 -407.87096 0.00043497757 0.00018247139 0.00022967832 0.000892783 -407.87096 0 1475800 -407.87096 -407.87096 -9.5509532e-09 2.9257661e-07 -2.2893618e-07 -9.2293291e-08 -407.87096 0 1475850 -407.87096 -407.87096 5.2588813e-07 1.1907065e-06 -1.5001262e-07 5.3697049e-07 -407.87096 0 Loop time of 0.227572 on 1 procs for 502 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.869330444 -407.870955361 -407.870955361 Force two-norm initial, final = 0.896084 1.12984e-09 Force max component initial, final = 0.777142 1.02124e-09 Final line search alpha, max atom move = 1 1.02124e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18104 | 0.18104 | 0.18104 | 0.0 | 79.55 Neigh | 0.0066583 | 0.0066583 | 0.0066583 | 0.0 | 2.93 Comm | 0.0096614 | 0.0096614 | 0.0096614 | 0.0 | 4.25 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.18 Other | | 0.02972 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475850 -407.93189 -407.93189 -507.24179 -57.530045 -942.09164 -522.10368 -407.93189 0 1475900 -407.93358 -407.93358 -25.345639 -16.43185 -37.657995 -21.947073 -407.93358 0 1476000 -407.93361 -407.93361 -0.21607996 -1.2203679 0.81971079 -0.2475828 -407.93361 0 1476100 -407.93361 -407.93361 0.24505952 0.23934097 0.31970368 0.1761339 -407.93361 0 1476200 -407.93361 -407.93361 -0.016776431 0.057263852 -0.059708644 -0.047884501 -407.93361 0 1476300 -407.93361 -407.93361 2.6741723e-06 1.9751411e-05 -1.1647066e-05 -8.1828024e-08 -407.93361 0 1476400 -407.93361 -407.93361 7.7684645e-08 -1.3603046e-06 2.0191021e-07 1.3914484e-06 -407.93361 0 1476500 -407.93361 -407.93361 4.3578086e-08 -9.3774671e-08 3.1926503e-08 1.9258243e-07 -407.93361 0 1476501 -407.93361 -407.93361 -3.9814054e-07 -5.6150073e-07 -4.1647472e-07 -2.1644616e-07 -407.93361 0 Loop time of 0.27948 on 1 procs for 651 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.931893454 -407.933607754 -407.933607754 Force two-norm initial, final = 0.941345 6.28929e-10 Force max component initial, final = 0.808156 4.81429e-10 Final line search alpha, max atom move = 1 4.81429e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22139 | 0.22139 | 0.22139 | 0.0 | 79.21 Neigh | 0.010761 | 0.010761 | 0.010761 | 0.0 | 3.85 Comm | 0.01161 | 0.01161 | 0.01161 | 0.0 | 4.15 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.17 Other | | 0.03513 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476501 -407.98195 -407.98195 -428.1706 16.886895 -847.22916 -454.16953 -407.98195 0 1476600 -407.98325 -407.98325 -2.1015842 -0.92347363 -4.9799517 -0.40132711 -407.98325 0 1476700 -407.98325 -407.98325 -0.38283498 0.26469543 -1.6341994 0.22099905 -407.98325 0 1476800 -407.98325 -407.98325 0.065358959 0.048307477 0.08111587 0.06665353 -407.98325 0 1476900 -407.98325 -407.98325 0.00044832899 -0.00044205779 0.001452132 0.00033491278 -407.98325 0 1477000 -407.98325 -407.98325 -1.7255989e-06 2.1997484e-05 0.00015021765 -0.00017739193 -407.98325 0 1477100 -407.98325 -407.98325 -3.7874676e-07 -2.6680158e-07 -8.6938962e-07 -4.9063661e-11 -407.98325 0 1477200 -407.98325 -407.98325 -1.5188024e-10 -1.2886384e-09 1.691895e-09 -8.5889735e-10 -407.98325 0 1477204 -407.98325 -407.98325 2.6220249e-10 1.6055708e-09 1.2095139e-09 -2.0284773e-09 -407.98325 0 Loop time of 0.325691 on 1 procs for 703 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.981947903 -407.983248161 -407.983248161 Force two-norm initial, final = 0.838007 3.85442e-12 Force max component initial, final = 0.726547 1.73911e-12 Final line search alpha, max atom move = 1 1.73911e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26025 | 0.26025 | 0.26025 | 0.0 | 79.91 Neigh | 0.012499 | 0.012499 | 0.012499 | 0.0 | 3.84 Comm | 0.01303 | 0.01303 | 0.01303 | 0.0 | 4.00 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.18 Other | | 0.03923 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477204 -408.01448 -408.01448 -328.22059 103.58571 -728.45925 -359.78825 -408.01448 0 1477300 -408.0153 -408.0153 -1.7012666 -2.2800194 -7.4404452 4.6166648 -408.0153 0 1477400 -408.0153 -408.0153 0.99367896 1.2768334 1.0248295 0.67937399 -408.0153 0 1477500 -408.0153 -408.0153 -0.019947524 -0.11413569 0.14796195 -0.093668829 -408.0153 0 1477600 -408.0153 -408.0153 -0.013293277 -0.019280126 -0.0046685896 -0.015931117 -408.0153 0 1477700 -408.0153 -408.0153 -0.010880662 -0.021650248 -0.0073008732 -0.0036908638 -408.0153 0 1477774 -408.0153 -408.0153 -0.00035402533 -0.00055243004 0.00028885684 -0.00079850278 -408.0153 0 Loop time of 0.280727 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.0144827 -408.015303458 -408.015303458 Force two-norm initial, final = 0.7116 8.8426e-07 Force max component initial, final = 0.624527 6.84453e-07 Final line search alpha, max atom move = 1 6.84453e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22887 | 0.22887 | 0.22887 | 0.0 | 81.53 Neigh | 0.0041404 | 0.0041404 | 0.0041404 | 0.0 | 1.47 Comm | 0.011079 | 0.011079 | 0.011079 | 0.0 | 3.95 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.19 Other | | 0.03604 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1477774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477774 -408.02629 -408.02629 -198.55661 263.25802 -630.89014 -228.0377 -408.02629 0 1477800 -408.02672 -408.02672 -29.447803 -52.160048 -22.535499 -13.647863 -408.02672 0 1477900 -408.02673 -408.02673 -2.03466 -5.2633252 2.3323907 -3.1730454 -408.02673 0 1478000 -408.02673 -408.02673 -0.051661352 0.13831968 -0.16724493 -0.1260588 -408.02673 0 1478100 -408.02673 -408.02673 -0.22489848 -0.18593721 -0.22369893 -0.26505929 -408.02673 0 1478200 -408.02673 -408.02673 -0.00040529828 -0.0071605335 0.0089952537 -0.003050615 -408.02673 0 1478282 -408.02673 -408.02673 5.646364e-06 7.7595005e-06 3.1364904e-06 6.0431012e-06 -408.02673 0 Loop time of 0.212062 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.026292623 -408.026731483 -408.026731483 Force two-norm initial, final = 0.622235 1.15798e-08 Force max component initial, final = 0.540768 6.64817e-09 Final line search alpha, max atom move = 1 6.64817e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17217 | 0.17217 | 0.17217 | 0.0 | 81.19 Neigh | 0.0050054 | 0.0050054 | 0.0050054 | 0.0 | 2.36 Comm | 0.0085094 | 0.0085094 | 0.0085094 | 0.0 | 4.01 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.04 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.18 Other | | 0.02592 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 1478282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478282 -408.0145 -408.0145 65.774349 652.74481 -508.94623 53.524468 -408.0145 0 1478300 -408.01495 -408.01495 22.990676 25.740424 -14.078449 57.310052 -408.01495 0 1478400 -408.01496 -408.01496 -0.43946482 -0.90281887 -0.06667249 -0.34890311 -408.01496 0 1478500 -408.01496 -408.01496 0.30300246 0.38439206 -0.29298866 0.81760399 -408.01496 0 1478600 -408.01496 -408.01496 0.045540144 0.055911892 0.034957069 0.04575147 -408.01496 0 1478700 -408.01496 -408.01496 0.0012900119 0.0012857709 0.0012582577 0.001326007 -408.01496 0 1478800 -408.01496 -408.01496 1.3739134e-10 -2.3320872e-08 1.2915271e-09 2.2441519e-08 -408.01496 0 1478895 -408.01496 -408.01496 4.4620252e-09 2.6173495e-09 4.0677227e-09 6.7010033e-09 -408.01496 0 Loop time of 0.295578 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.014495747 -408.014960221 -408.014960221 Force two-norm initial, final = 0.71418 8.23093e-12 Force max component initial, final = 0.559429 5.74324e-12 Final line search alpha, max atom move = 1 5.74324e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23962 | 0.23962 | 0.23962 | 0.0 | 81.07 Neigh | 0.0052547 | 0.0052547 | 0.0052547 | 0.0 | 1.78 Comm | 0.011826 | 0.011826 | 0.011826 | 0.0 | 4.00 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.04 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.17 Other | | 0.03826 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478895 -407.97466 -407.97466 427.30962 1201.3191 -381.42734 462.03713 -407.97466 0 1478900 -407.97609 -407.97609 -219.46365 -45.90591 -848.1041 235.61906 -407.97609 0 1479000 -407.97645 -407.97645 3.889655 2.2595797 2.4975905 6.9117946 -407.97645 0 1479100 -407.97645 -407.97645 -8.2836993 -21.142938 -0.74197325 -2.9661872 -407.97645 0 1479200 -407.97646 -407.97646 0.036150322 0.97507978 1.2654738 -2.1321026 -407.97646 0 1479300 -407.97646 -407.97646 -0.043325397 -0.038912497 -0.041148445 -0.049915251 -407.97646 0 1479400 -407.97646 -407.97646 1.0513028e-05 1.6094208e-05 6.20451e-06 9.2403651e-06 -407.97646 0 1479500 -407.97646 -407.97646 7.7316732e-08 7.2452898e-08 7.1702852e-08 8.7794445e-08 -407.97646 0 1479541 -407.97646 -407.97646 -3.4711949e-08 -3.7189278e-08 -1.8424643e-08 -4.8521926e-08 -407.97646 0 Loop time of 0.309784 on 1 procs for 646 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.974664596 -407.976455491 -407.976455491 Force two-norm initial, final = 1.1626 5.70953e-11 Force max component initial, final = 1.02961 4.15952e-11 Final line search alpha, max atom move = 1 4.15952e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24628 | 0.24628 | 0.24628 | 0.0 | 79.50 Neigh | 0.01184 | 0.01184 | 0.01184 | 0.0 | 3.82 Comm | 0.013102 | 0.013102 | 0.013102 | 0.0 | 4.23 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.04 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.16 Other | | 0.03794 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1479541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479541 -407.90398 -407.90398 754.91291 1662.6776 -267.84729 869.9084 -407.90398 0 1479600 -407.90844 -407.90844 5.5515208 4.1560932 5.2992348 7.1992345 -407.90844 0 1479700 -407.90849 -407.90849 -1.6915819 -1.6023948 -0.18367 -3.288681 -407.90849 0 1479800 -407.90849 -407.90849 0.034969223 0.087728615 0.018790144 -0.0016110891 -407.90849 0 1479900 -407.90849 -407.90849 0.0073739945 -0.0044658479 -0.0004978139 0.027085645 -407.90849 0 1480000 -407.90849 -407.90849 0.00079577425 0.00070445169 0.00076290557 0.0009199655 -407.90849 0 1480066 -407.90849 -407.90849 2.1482656e-07 1.9835548e-06 -1.293761e-06 -4.5314154e-08 -407.90849 0 Loop time of 0.239196 on 1 procs for 525 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.90398244 -407.90849088 -407.90849088 Force two-norm initial, final = 1.64854 2.06492e-09 Force max component initial, final = 1.42535 1.69964e-09 Final line search alpha, max atom move = 1 1.69964e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18353 | 0.18353 | 0.18353 | 0.0 | 76.73 Neigh | 0.018125 | 0.018125 | 0.018125 | 0.0 | 7.58 Comm | 0.010044 | 0.010044 | 0.010044 | 0.0 | 4.20 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.16 Other | | 0.02703 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480066 -407.80849 -407.80849 874.61563 1708.6725 -184.18979 1099.3642 -407.80849 0 1480100 -407.81501 -407.81501 -44.208356 4.9837247 19.48428 -157.09307 -407.81501 0 1480200 -407.81516 -407.81516 30.845389 20.097066 27.489719 44.949382 -407.81516 0 1480300 -407.81516 -407.81516 -0.47950501 -0.55919108 -1.4569202 0.5775962 -407.81516 0 1480400 -407.81516 -407.81516 -0.57856309 -0.82110279 -0.5910854 -0.32350109 -407.81516 0 1480500 -407.81516 -407.81516 0.057346427 -0.34707155 1.0854968 -0.56638602 -407.81516 0 1480600 -407.81516 -407.81516 0.18929318 0.23563843 0.13576277 0.19647834 -407.81516 0 1480700 -407.81516 -407.81516 0.056522955 -0.00050068384 0.045368525 0.12470102 -407.81516 0 1480800 -407.81516 -407.81516 -0.01231308 -0.012592765 -0.015040748 -0.0093057268 -407.81516 0 1480900 -407.81516 -407.81516 -0.0010827923 -0.0015775962 -0.0005869631 -0.0010838177 -407.81516 0 1480949 -407.81516 -407.81516 -1.4988019e-05 -1.7525253e-05 -1.337429e-05 -1.4064514e-05 -407.81516 0 Loop time of 0.4134 on 1 procs for 883 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.808486428 -407.815164721 -407.815164721 Force two-norm initial, final = 1.78201 2.87052e-08 Force max component initial, final = 1.46541 1.50248e-08 Final line search alpha, max atom move = 1 1.50248e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32099 | 0.32099 | 0.32099 | 0.0 | 77.65 Neigh | 0.0254 | 0.0254 | 0.0254 | 0.0 | 6.14 Comm | 0.017224 | 0.017224 | 0.017224 | 0.0 | 4.17 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.04 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.17 Other | | 0.04895 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480949 -407.70081 -407.70081 564.33916 916.82822 -167.70991 943.89918 -407.70081 0 1481000 -407.70579 -407.70579 -6.7588341 33.327585 -30.507682 -23.096406 -407.70579 0 1481100 -407.70591 -407.70591 4.5104934 -2.2159899 6.024815 9.7226553 -407.70591 0 1481200 -407.70592 -407.70592 0.95900258 -0.87388027 1.8622869 1.8886011 -407.70592 0 1481300 -407.70592 -407.70592 0.19476977 0.1712169 0.15287346 0.26021895 -407.70592 0 1481400 -407.70592 -407.70592 -0.011546449 -0.012634204 -0.012041413 -0.0099637303 -407.70592 0 1481500 -407.70592 -407.70592 -8.7605018e-05 -5.7700962e-05 -0.00016237998 -4.2734112e-05 -407.70592 0 1481600 -407.70592 -407.70592 -7.1056112e-06 -4.2529837e-05 2.7710683e-05 -6.4976799e-06 -407.70592 0 1481700 -407.70592 -407.70592 -2.0949698e-07 -9.6222044e-09 -4.2946026e-07 -1.8940847e-07 -407.70592 0 1481800 -407.70592 -407.70592 2.3414098e-09 7.5715368e-09 1.1312233e-09 -1.6785307e-09 -407.70592 0 1481900 -407.70592 -407.70592 3.9123858e-09 5.953448e-09 4.3046755e-09 1.479034e-09 -407.70592 0 1481922 -407.70592 -407.70592 -2.2310382e-09 -2.1655133e-09 -1.3826746e-09 -3.1449267e-09 -407.70592 0 Loop time of 0.458793 on 1 procs for 973 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.700805067 -407.705917235 -407.705917235 Force two-norm initial, final = 1.17677 4.27375e-12 Force max component initial, final = 0.809962 2.69919e-12 Final line search alpha, max atom move = 1 2.69919e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36722 | 0.36722 | 0.36722 | 0.0 | 80.04 Neigh | 0.018447 | 0.018447 | 0.018447 | 0.0 | 4.02 Comm | 0.018041 | 0.018041 | 0.018041 | 0.0 | 3.93 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.04 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.16 Other | | 0.05415 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481922 -407.58117 -407.58117 -166.85652 -685.32406 -224.84317 409.59768 -407.58117 0 1482000 -407.58313 -407.58313 -7.4633029 -31.718624 1.8846468 7.4440688 -407.58313 0 1482100 -407.58317 -407.58317 11.686155 14.781619 11.013501 9.2633464 -407.58317 0 1482200 -407.58318 -407.58318 -0.41158481 -0.3901238 -0.84234944 -0.0022811914 -407.58318 0 1482300 -407.58318 -407.58318 -0.3736371 -0.26218829 -0.44130501 -0.41741799 -407.58318 0 1482400 -407.58318 -407.58318 -0.017041806 -0.0090295742 0.0083626544 -0.050458497 -407.58318 0 1482500 -407.58318 -407.58318 -0.02574216 -0.015422786 -0.016593331 -0.045210363 -407.58318 0 1482600 -407.58318 -407.58318 -0.051184718 -0.042544424 -0.082560237 -0.028449494 -407.58318 0 1482700 -407.58318 -407.58318 -0.00010145465 5.7426353e-07 -0.00017975632 -0.0001251819 -407.58318 0 1482800 -407.58318 -407.58318 -3.8130636e-09 1.9526393e-08 -5.2674273e-09 -2.5698156e-08 -407.58318 0 1482900 -407.58318 -407.58318 6.120608e-10 -1.267649e-09 3.3205859e-09 -2.167545e-10 -407.58318 0 1482953 -407.58318 -407.58318 4.2841353e-09 7.4273328e-09 1.2942295e-09 4.1308435e-09 -407.58318 0 Loop time of 0.476756 on 1 procs for 1031 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.581171557 -407.583179112 -407.583179112 Force two-norm initial, final = 0.734942 7.45452e-12 Force max component initial, final = 0.588308 6.37766e-12 Final line search alpha, max atom move = 1 6.37766e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38117 | 0.38117 | 0.38117 | 0.0 | 79.95 Neigh | 0.018265 | 0.018265 | 0.018265 | 0.0 | 3.83 Comm | 0.01917 | 0.01917 | 0.01917 | 0.0 | 4.02 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.04 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.18 Other | | 0.05714 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9356 Ave neighs/atom = 80.6552 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482953 -407.44756 -407.44756 -760.26824 -1953.1887 -315.01081 -12.605244 -407.44756 0 1483000 -407.44844 -407.44844 -2.3901977 2.1785879 -3.8251024 -5.5240786 -407.44844 0 1483100 -407.44845 -407.44845 -0.27135715 -0.34238493 -0.14437142 -0.3273151 -407.44845 0 1483200 -407.44845 -407.44845 0.21738057 2.2280666 -0.16268918 -1.4132357 -407.44845 0 1483300 -407.44845 -407.44845 0.15793961 0.13949495 0.17979054 0.15453332 -407.44845 0 1483400 -407.44845 -407.44845 -4.6009748e-05 -0.0028673155 0.0015215685 0.0012077177 -407.44845 0 1483416 -407.44845 -407.44845 7.4313668e-06 -0.00011712892 -6.5524305e-05 0.00020494732 -407.44845 0 Loop time of 0.197495 on 1 procs for 463 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.447561006 -407.448447003 -407.448447003 Force two-norm initial, final = 1.69839 1.65976e-06 Force max component initial, final = 1.6765 3.52248e-07 Final line search alpha, max atom move = 1 3.52248e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16161 | 0.16161 | 0.16161 | 0.0 | 81.83 Neigh | 0.0031343 | 0.0031343 | 0.0031343 | 0.0 | 1.59 Comm | 0.00787 | 0.00787 | 0.00787 | 0.0 | 3.98 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.19 Other | | 0.02443 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 1483416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483416 -407.30978 -407.30978 -741.21809 -1981.629 -325.43168 83.406433 -407.30978 0 1483500 -407.31088 -407.31088 1.7772471 1.1631669 3.9767878 0.19178674 -407.31088 0 1483600 -407.31088 -407.31088 12.294741 16.918791 2.876927 17.088505 -407.31088 0 1483700 -407.31088 -407.31088 -0.16214961 -0.73953957 0.14590781 0.10718293 -407.31088 0 1483800 -407.31088 -407.31088 -0.00017113513 0.0070937477 0.0049018078 -0.012508961 -407.31088 0 1483900 -407.31088 -407.31088 8.5494924e-07 -6.5513862e-06 2.1468433e-05 -1.2352199e-05 -407.31088 0 1483980 -407.31088 -407.31088 8.7763651e-06 1.8663819e-05 1.3651977e-05 -5.9867009e-06 -407.31088 0 Loop time of 0.24533 on 1 procs for 564 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.309779945 -407.31088088 -407.31088088 Force two-norm initial, final = 1.72545 3.15462e-08 Force max component initial, final = 1.7 1.60205e-08 Final line search alpha, max atom move = 1 1.60205e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19528 | 0.19528 | 0.19528 | 0.0 | 79.60 Neigh | 0.010051 | 0.010051 | 0.010051 | 0.0 | 4.10 Comm | 0.0099797 | 0.0099797 | 0.0099797 | 0.0 | 4.07 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.17 Other | | 0.0295 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9347 Ave neighs/atom = 80.5776 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483980 -407.17834 -407.17834 -438.20936 -1459.7846 -256.32822 401.48473 -407.17834 0 1484000 -407.17972 -407.17972 48.770647 142.89936 3.9274838 -0.51490693 -407.17972 0 1484100 -407.17982 -407.17982 -7.1915791 -6.6882076 -8.5313291 -6.3552006 -407.17982 0 1484200 -407.17983 -407.17983 -0.49222847 -0.67016933 -0.2601396 -0.54637649 -407.17983 0 1484300 -407.17983 -407.17983 0.10920034 -0.61127662 0.21274742 0.72613023 -407.17983 0 1484371 -407.17983 -407.17983 0.0078296129 0.00074223403 -0.0066894079 0.029436012 -407.17983 0 Loop time of 0.19056 on 1 procs for 391 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 = -407.178339598 -407.179827981 -407.179827981 Force two-norm initial, final = 1.3233 2.68252e-05 Force max component initial, final = 1.25169 2.52245e-05 Final line search alpha, max atom move = 1 2.52245e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14766 | 0.14766 | 0.14766 | 0.0 | 77.49 Neigh | 0.011834 | 0.011834 | 0.011834 | 0.0 | 6.21 Comm | 0.0079079 | 0.0079079 | 0.0079079 | 0.0 | 4.15 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.17 Other | | 0.02277 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484371 -407.06026 -407.06026 -157.91726 -965.87651 -173.36665 665.49138 -407.06026 0 1484400 -407.06241 -407.06241 -50.221821 -83.214461 77.786969 -145.23797 -407.06241 0 1484500 -407.06255 -407.06255 -2.9158202 -2.4430683 -3.7340043 -2.5703882 -407.06255 0 1484600 -407.06257 -407.06257 1.1296835 3.2013685 0.37354101 -0.18585892 -407.06257 0 1484700 -407.06257 -407.06257 0.14996436 0.077343091 0.30218951 0.070360475 -407.06257 0 1484800 -407.06257 -407.06257 0.02179094 0.018674166 0.028231382 0.018467272 -407.06257 0 1484900 -407.06257 -407.06257 -0.029778021 -0.032540232 -0.0020847779 -0.054709052 -407.06257 0 1484923 -407.06257 -407.06257 0.0073669647 0.0069945409 0.0082425216 0.0068638317 -407.06257 0 Loop time of 0.264511 on 1 procs for 552 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.060260013 -407.062566847 -407.062566847 Force two-norm initial, final = 1.03384 1.32668e-05 Force max component initial, final = 0.827974 7.06463e-06 Final line search alpha, max atom move = 1 7.06463e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20361 | 0.20361 | 0.20361 | 0.0 | 76.98 Neigh | 0.018959 | 0.018959 | 0.018959 | 0.0 | 7.17 Comm | 0.011109 | 0.011109 | 0.011109 | 0.0 | 4.20 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.15 Other | | 0.03034 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484923 -406.9616 -406.9616 26.237738 -616.04133 -102.22627 796.98082 -406.9616 0 1485000 -406.9644 -406.9644 -5.4013847 4.9740466 -11.67612 -9.5020808 -406.9644 0 1485100 -406.96445 -406.96445 -1.1562388 -1.2060355 -0.86328607 -1.399395 -406.96445 0 1485200 -406.96445 -406.96445 -0.58474366 -1.1438166 -0.51217057 -0.098243787 -406.96445 0 1485300 -406.96445 -406.96445 1.0198773 -0.47249354 0.98191832 2.550207 -406.96445 0 1485400 -406.96445 -406.96445 -0.0053171539 0.0054711156 -0.0073503173 -0.01407226 -406.96445 0 1485500 -406.96445 -406.96445 0.00010104464 0.0076701341 -0.0048206492 -0.0025463509 -406.96445 0 1485575 -406.96445 -406.96445 8.1611524e-05 7.8015898e-05 7.9184564e-05 8.763411e-05 -406.96445 0 Loop time of 0.29514 on 1 procs for 652 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.961600638 -406.964449254 -406.964449254 Force two-norm initial, final = 0.894192 1.43201e-07 Force max component initial, final = 0.683169 7.51006e-08 Final line search alpha, max atom move = 1 7.51006e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23365 | 0.23365 | 0.23365 | 0.0 | 79.16 Neigh | 0.013971 | 0.013971 | 0.013971 | 0.0 | 4.73 Comm | 0.012212 | 0.012212 | 0.012212 | 0.0 | 4.14 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.03 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.17 Other | | 0.03473 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485575 -406.88439 -406.88439 130.71905 -371.57187 -48.035833 811.76486 -406.88439 0 1485600 -406.88696 -406.88696 -177.165 -95.092614 -260.16928 -176.2331 -406.88696 0 1485700 -406.88716 -406.88716 4.1093104 12.957095 -3.0053585 2.3761949 -406.88716 0 1485800 -406.88717 -406.88717 0.89002502 3.7442226 2.0466472 -3.1207947 -406.88717 0 1485900 -406.88717 -406.88717 0.31709818 0.65193218 0.50630685 -0.2069445 -406.88717 0 1486000 -406.88717 -406.88717 0.00010641583 0.048185978 -0.07845056 0.030583829 -406.88717 0 1486100 -406.88717 -406.88717 -0.0019389873 0.002599764 0.0026258102 -0.011042536 -406.88717 0 1486200 -406.88717 -406.88717 0.0038617029 0.0024559465 0.0053972898 0.0037318724 -406.88717 0 1486300 -406.88717 -406.88717 -8.1571285e-06 -0.0002704404 -0.00045498361 0.00070095262 -406.88717 0 1486400 -406.88717 -406.88717 -2.4930118e-07 -2.6159033e-07 -1.7207258e-07 -3.1424062e-07 -406.88717 0 1486418 -406.88717 -406.88717 -1.1370252e-09 -8.5886125e-09 5.8448311e-09 -6.6729416e-10 -406.88717 0 Loop time of 0.380838 on 1 procs for 843 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.884386077 -406.887169005 -406.887169005 Force two-norm initial, final = 0.796097 3.86506e-11 Force max component initial, final = 0.69592 9.96476e-12 Final line search alpha, max atom move = 1 9.96476e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29387 | 0.29387 | 0.29387 | 0.0 | 77.16 Neigh | 0.027639 | 0.027639 | 0.027639 | 0.0 | 7.26 Comm | 0.015711 | 0.015711 | 0.015711 | 0.0 | 4.13 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.16 Other | | 0.04289 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486418 -406.82765 -406.82765 173.34562 -194.47074 -12.956846 727.46445 -406.82765 0 1486500 -406.82981 -406.82981 -124.00757 -104.95257 -72.056145 -195.014 -406.82981 0 1486600 -406.82985 -406.82985 -0.065620105 0.20428244 -0.37055931 -0.030583444 -406.82985 0 1486700 -406.82985 -406.82985 -0.0082269047 0.39214752 -0.74573413 0.32890589 -406.82985 0 1486800 -406.82985 -406.82985 6.1103954e-05 -9.5017351e-05 0.0028397484 -0.0025614192 -406.82985 0 1486900 -406.82985 -406.82985 1.1850798e-05 1.6801628e-05 6.1138459e-06 1.2636919e-05 -406.82985 0 1486913 -406.82985 -406.82985 -5.7439771e-06 4.9312521e-05 -8.5876011e-05 1.9331558e-05 -406.82985 0 Loop time of 0.224057 on 1 procs for 495 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.827653246 -406.829854091 -406.829854091 Force two-norm initial, final = 0.673937 8.71615e-08 Force max component initial, final = 0.623762 7.3646e-08 Final line search alpha, max atom move = 1 7.3646e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1725 | 0.1725 | 0.1725 | 0.0 | 76.99 Neigh | 0.016886 | 0.016886 | 0.016886 | 0.0 | 7.54 Comm | 0.0091748 | 0.0091748 | 0.0091748 | 0.0 | 4.09 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.16 Other | | 0.02507 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486913 -406.78903 -406.78903 158.99438 -91.832131 3.7582273 565.05706 -406.78903 0 1487000 -406.79033 -406.79033 28.53511 11.872054 44.598384 29.13489 -406.79033 0 1487100 -406.79035 -406.79035 7.3940032 15.49637 5.3194361 1.3662038 -406.79035 0 1487200 -406.79035 -406.79035 0.048844704 0.53624771 -0.35123275 -0.038480851 -406.79035 0 1487300 -406.79035 -406.79035 0.0025080582 0.0071548597 -0.0017952276 0.0021645425 -406.79035 0 1487400 -406.79035 -406.79035 5.0001438e-05 4.5728179e-05 4.7017952e-05 5.7258182e-05 -406.79035 0 1487500 -406.79035 -406.79035 1.5465051e-07 5.3123503e-07 1.282617e-07 -1.9554518e-07 -406.79035 0 1487600 -406.79035 -406.79035 3.6946135e-09 -1.4948422e-08 -1.9686859e-10 2.6229131e-08 -406.79035 0 1487642 -406.79035 -406.79035 2.0648706e-09 -1.0229465e-08 3.9750693e-09 1.2449008e-08 -406.79035 0 Loop time of 0.314994 on 1 procs for 729 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.789030013 -406.790354391 -406.790354391 Force two-norm initial, final = 0.51341 1.54793e-11 Force max component initial, final = 0.4846 1.06761e-11 Final line search alpha, max atom move = 1 1.06761e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25404 | 0.25404 | 0.25404 | 0.0 | 80.65 Neigh | 0.011248 | 0.011248 | 0.011248 | 0.0 | 3.57 Comm | 0.012498 | 0.012498 | 0.012498 | 0.0 | 3.97 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.16 Other | | 0.03662 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487642 -406.76593 -406.76593 115.01961 -34.327022 9.6018671 369.78399 -406.76593 0 1487700 -406.76651 -406.76651 -4.8357838 4.9223467 -3.7054178 -15.72428 -406.76651 0 1487800 -406.76653 -406.76653 1.0122036 0.64076271 2.7028086 -0.30696061 -406.76653 0 1487900 -406.76653 -406.76653 -0.81353317 0.8364023 -1.3050353 -1.9719665 -406.76653 0 1488000 -406.76653 -406.76653 -0.0011213027 -0.026464421 -0.023828879 0.046929392 -406.76653 0 1488100 -406.76653 -406.76653 -0.0049897067 -0.038069687 -0.057314687 0.080415254 -406.76653 0 1488200 -406.76653 -406.76653 -0.0036649366 0.01761348 0.0070822458 -0.035690536 -406.76653 0 1488300 -406.76653 -406.76653 -0.010095373 -0.0098025602 -0.0085474773 -0.011936082 -406.76653 0 1488400 -406.76653 -406.76653 0.000231264 -0.00096174477 -0.00016105192 0.0018165887 -406.76653 0 1488500 -406.76653 -406.76653 4.1947433e-06 7.9784922e-05 5.636174e-05 -0.00012356243 -406.76653 0 1488505 -406.76653 -406.76653 -4.541762e-06 2.25811e-05 8.5762449e-06 -4.4782631e-05 -406.76653 0 Loop time of 0.370459 on 1 procs for 863 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.765928863 -406.766528131 -406.766528131 Force two-norm initial, final = 0.334287 5.02005e-08 Force max component initial, final = 0.317184 3.84121e-08 Final line search alpha, max atom move = 1 3.84121e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2963 | 0.2963 | 0.2963 | 0.0 | 79.98 Neigh | 0.015059 | 0.015059 | 0.015059 | 0.0 | 4.06 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 4.02 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.17 Other | | 0.04348 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488505 -406.75702 -406.75702 49.471602 -8.41048 5.617924 151.20736 -406.75702 0 1488600 -406.75717 -406.75717 -3.0789626 -2.1386656 0.92574233 -8.0239646 -406.75717 0 1488700 -406.75717 -406.75717 1.2853295 0.080498914 0.61324161 3.1622481 -406.75717 0 1488800 -406.75717 -406.75717 0.03889088 -0.73354333 0.62834977 0.22186621 -406.75717 0 1488900 -406.75717 -406.75717 -0.057291399 0.00016492593 -0.10864923 -0.063389894 -406.75717 0 1489000 -406.75717 -406.75717 -0.33108418 -0.14565302 -0.45851332 -0.38908619 -406.75717 0 1489100 -406.75717 -406.75717 -0.076883382 0.014561822 -0.18549218 -0.059719788 -406.75717 0 1489200 -406.75717 -406.75717 -0.034551108 -0.053712968 0.001324057 -0.051264412 -406.75717 0 1489270 -406.75717 -406.75717 -0.011537803 -0.0088580457 -0.013826536 -0.011928828 -406.75717 0 Loop time of 0.31754 on 1 procs for 765 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.757017013 -406.757173063 -406.757173063 Force two-norm initial, final = 0.139783 1.76998e-05 Force max component initial, final = 0.129714 1.18617e-05 Final line search alpha, max atom move = 1 1.18617e-05 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25927 | 0.25927 | 0.25927 | 0.0 | 81.65 Neigh | 0.0062985 | 0.0062985 | 0.0062985 | 0.0 | 1.98 Comm | 0.012505 | 0.012505 | 0.012505 | 0.0 | 3.94 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.17 Other | | 0.03885 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 1489270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489270 -406.76188 -406.76188 -25.197962 3.8844779 -2.9143623 -76.564001 -406.76188 0 1489300 -406.76196 -406.76196 1.9462267 0.96764509 4.3036057 0.56742925 -406.76196 0 1489400 -406.76197 -406.76197 0.41010067 2.9685351 0.78868486 -2.5269179 -406.76197 0 1489500 -406.76197 -406.76197 3.2084653 2.7433966 5.3040769 1.5779223 -406.76197 0 1489600 -406.76197 -406.76197 -0.042672745 0.31075629 0.22905829 -0.66783282 -406.76197 0 1489700 -406.76197 -406.76197 -0.00078166104 -0.0024027923 -0.00043459206 0.00049240126 -406.76197 0 1489800 -406.76197 -406.76197 -3.611169e-05 -8.6285769e-05 -3.6358651e-05 1.4309349e-05 -406.76197 0 1489882 -406.76197 -406.76197 -2.3317689e-08 -1.8037562e-07 9.4361792e-08 1.6060761e-08 -406.76197 0 Loop time of 0.267261 on 1 procs for 612 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.761882928 -406.761970849 -406.761970849 Force two-norm initial, final = 0.0760859 1.83215e-10 Force max component initial, final = 0.0656838 1.54739e-10 Final line search alpha, max atom move = 1 1.54739e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21675 | 0.21675 | 0.21675 | 0.0 | 81.10 Neigh | 0.0077722 | 0.0077722 | 0.0077722 | 0.0 | 2.91 Comm | 0.010513 | 0.010513 | 0.010513 | 0.0 | 3.93 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.17 Other | | 0.0317 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1489882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489882 -406.78065 -406.78065 -93.486727 22.721727 -8.705205 -294.4767 -406.78065 0 1489900 -406.78101 -406.78101 -21.1009 -9.8832055 -27.276343 -26.14315 -406.78101 0 1490000 -406.78106 -406.78106 0.14192945 -0.85165886 1.8080616 -0.5306144 -406.78106 0 1490100 -406.78106 -406.78106 -1.3102063 1.3213498 -1.5028293 -3.7491393 -406.78106 0 1490200 -406.78106 -406.78106 0.0011800868 0.04826303 -0.059491066 0.014768296 -406.78106 0 1490206 -406.78106 -406.78106 -0.0011824946 -0.011087892 0.0078094259 -0.0002690175 -406.78106 0 Loop time of 0.147108 on 1 procs for 324 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.780645921 -406.781059934 -406.781059934 Force two-norm initial, final = 0.266471 1.59412e-05 Force max component initial, final = 0.252624 9.51095e-06 Final line search alpha, max atom move = 1 9.51095e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11352 | 0.11352 | 0.11352 | 0.0 | 77.17 Neigh | 0.010838 | 0.010838 | 0.010838 | 0.0 | 7.37 Comm | 0.0060744 | 0.0060744 | 0.0060744 | 0.0 | 4.13 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.04 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.16 Other | | 0.01639 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490206 -406.81431 -406.81431 -139.27502 70.938415 -4.6097117 -484.15376 -406.81431 0 1490300 -406.81533 -406.81533 17.919686 27.194685 12.043431 14.520942 -406.81533 0 1490400 -406.81533 -406.81533 -0.36952813 -2.6027766 1.0258367 0.46835555 -406.81533 0 1490500 -406.81534 -406.81534 -0.091538665 -0.15870867 0.57571986 -0.69162719 -406.81534 0 1490600 -406.81534 -406.81534 4.1198641e-05 0.00010835225 -0.00065593725 0.00067118093 -406.81534 0 1490700 -406.81534 -406.81534 3.2239915e-09 -7.6614545e-08 4.1721343e-08 4.4565177e-08 -406.81534 0 1490797 -406.81534 -406.81534 6.3796802e-10 -1.4792244e-09 1.7162807e-09 1.6768477e-09 -406.81534 0 Loop time of 0.273374 on 1 procs for 591 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.814310166 -406.815335625 -406.815335625 Force two-norm initial, final = 0.43887 6.6584e-12 Force max component initial, final = 0.415303 1.47201e-12 Final line search alpha, max atom move = 1 1.47201e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21516 | 0.21516 | 0.21516 | 0.0 | 78.71 Neigh | 0.014432 | 0.014432 | 0.014432 | 0.0 | 5.28 Comm | 0.011055 | 0.011055 | 0.011055 | 0.0 | 4.04 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.16 Other | | 0.03221 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490797 -406.86482 -406.86482 -156.19702 161.13892 10.304176 -640.03416 -406.86482 0 1490800 -406.865 -406.865 -0.29500017 -278.833 -87.5957 365.5437 -406.865 0 1490900 -406.86663 -406.86663 -4.0239562 -5.5034969 -5.3003303 -1.2680415 -406.86663 0 1491000 -406.86664 -406.86664 2.4036733 0.33391813 2.1918836 4.6852181 -406.86664 0 1491100 -406.86665 -406.86665 -0.051075184 -0.069666723 0.057664353 -0.14122318 -406.86665 0 1491200 -406.86665 -406.86665 0.033133823 -0.063967066 0.019646425 0.14372211 -406.86665 0 1491300 -406.86665 -406.86665 0.024955779 -0.018631909 0.063415889 0.030083358 -406.86665 0 1491400 -406.86665 -406.86665 0.00073197381 -0.0002993971 0.001557222 0.00093809658 -406.86665 0 1491500 -406.86665 -406.86665 8.0312389e-07 -5.9085706e-06 3.5021503e-05 -2.6703561e-05 -406.86665 0 1491600 -406.86665 -406.86665 4.3743595e-08 7.6799773e-10 6.4661352e-08 6.5801434e-08 -406.86665 0 1491700 -406.86665 -406.86665 1.3628651e-09 1.8232564e-09 6.0851833e-10 1.6568206e-09 -406.86665 0 1491785 -406.86665 -406.86665 -1.94052e-10 -6.266458e-10 -1.1640179e-09 1.2085077e-09 -406.86665 0 Loop time of 0.425226 on 1 procs for 988 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.864819239 -406.866645869 -406.866645869 Force two-norm initial, final = 0.590632 1.81293e-12 Force max component initial, final = 0.548933 1.03655e-12 Final line search alpha, max atom move = 1 1.03655e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34136 | 0.34136 | 0.34136 | 0.0 | 80.28 Neigh | 0.016138 | 0.016138 | 0.016138 | 0.0 | 3.80 Comm | 0.017009 | 0.017009 | 0.017009 | 0.0 | 4.00 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.17 Other | | 0.04987 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491785 -406.93487 -406.93487 -129.23016 314.4087 38.306016 -740.40518 -406.93487 0 1491800 -406.93701 -406.93701 -92.487402 -122.84494 -100.81057 -53.806701 -406.93701 0 1491900 -406.93735 -406.93735 -63.796267 -14.037712 -66.078007 -111.27308 -406.93735 0 1492000 -406.93736 -406.93736 -0.14313828 -0.15172509 -0.053087056 -0.22460269 -406.93736 0 1492100 -406.93736 -406.93736 0.084642201 0.038730985 -0.1008611 0.31605672 -406.93736 0 1492140 -406.93736 -406.93736 0.016349854 0.015320823 0.018303758 0.01542498 -406.93736 0 Loop time of 0.173547 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.934870536 -406.937364824 -406.937364824 Force two-norm initial, final = 0.717409 3.67226e-05 Force max component initial, final = 0.634898 1.56932e-05 Final line search alpha, max atom move = 1 1.56932e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12676 | 0.12676 | 0.12676 | 0.0 | 73.04 Neigh | 0.020584 | 0.020584 | 0.020584 | 0.0 | 11.86 Comm | 0.007467 | 0.007467 | 0.007467 | 0.0 | 4.30 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.15 Other | | 0.01842 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492140 -407.02608 -407.02608 -47.589207 537.26029 83.631415 -763.65933 -407.02608 0 1492200 -407.02876 -407.02876 -4.3936612 12.040839 -14.120667 -11.101155 -407.02876 0 1492300 -407.02884 -407.02884 -5.9814771 -5.094513 -7.6284589 -5.2214593 -407.02884 0 1492400 -407.02884 -407.02884 -0.12515224 -0.26780125 -0.30656136 0.19890588 -407.02884 0 1492500 -407.02884 -407.02884 0.25330256 -0.31341083 0.61237704 0.46094148 -407.02884 0 1492600 -407.02884 -407.02884 0.00095357188 0.00058369365 0.0006655076 0.0016115144 -407.02884 0 1492607 -407.02884 -407.02884 -0.0096676814 -0.0053720827 -0.021120052 -0.0025109094 -407.02884 0 Loop time of 0.210323 on 1 procs for 467 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.026081878 -407.028844157 -407.028844157 Force two-norm initial, final = 0.828626 1.88663e-05 Force max component initial, final = 0.654714 1.81057e-05 Final line search alpha, max atom move = 1 1.81057e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16502 | 0.16502 | 0.16502 | 0.0 | 78.46 Neigh | 0.012849 | 0.012849 | 0.012849 | 0.0 | 6.11 Comm | 0.0085213 | 0.0085213 | 0.0085213 | 0.0 | 4.05 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.16 Other | | 0.02353 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492607 -407.13807 -407.13807 88.896345 827.13475 146.36472 -706.81044 -407.13807 0 1492700 -407.14057 -407.14057 2.5762519 -17.016751 6.3595221 18.385984 -407.14057 0 1492800 -407.14059 -407.14059 -1.4553879 -3.0349962 0.64723893 -1.9784063 -407.14059 0 1492900 -407.14059 -407.14059 -0.52210019 0.3833322 -0.30294837 -1.6466844 -407.14059 0 1493000 -407.14059 -407.14059 -0.57432028 -0.36679631 -1.2108719 -0.14529259 -407.14059 0 1493100 -407.14059 -407.14059 -0.090189202 -0.090402966 -0.0024390949 -0.17772555 -407.14059 0 1493200 -407.14059 -407.14059 -0.20976281 -0.22871162 -0.37318357 -0.027393247 -407.14059 0 1493300 -407.14059 -407.14059 -0.16940924 -0.12639263 -0.081862046 -0.29997305 -407.14059 0 1493400 -407.14059 -407.14059 -0.007241361 -0.011413515 -0.048518079 0.038207511 -407.14059 0 1493500 -407.14059 -407.14059 -0.00046315563 -0.0016113108 -0.0001333113 0.00035515523 -407.14059 0 1493600 -407.14059 -407.14059 -0.00016792315 -0.00040136117 -0.00018248462 8.007633e-05 -407.14059 0 1493650 -407.14059 -407.14059 -0.00030755929 -0.0002899257 -0.0008431345 0.00021038232 -407.14059 0 Loop time of 0.437648 on 1 procs for 1043 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.138070502 -407.140590222 -407.140590222 Force two-norm initial, final = 0.959696 7.9548e-07 Force max component initial, final = 0.709033 7.22794e-07 Final line search alpha, max atom move = 1 7.22794e-07 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3488 | 0.3488 | 0.3488 | 0.0 | 79.70 Neigh | 0.017791 | 0.017791 | 0.017791 | 0.0 | 4.07 Comm | 0.018009 | 0.018009 | 0.018009 | 0.0 | 4.11 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.17 Other | | 0.05218 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9350 Ave neighs/atom = 80.6034 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493650 -407.26667 -407.26667 318.7124 1272.0864 223.69 -539.63918 -407.26667 0 1493700 -407.26846 -407.26846 -4.7454916 -4.2904002 -1.0135351 -8.9325394 -407.26846 0 1493800 -407.26852 -407.26852 -2.9036321 1.6613396 -0.21603701 -10.156199 -407.26852 0 1493900 -407.26853 -407.26853 -0.25149161 -0.079017017 -0.11632937 -0.55912845 -407.26853 0 1494000 -407.26853 -407.26853 -0.26438747 -0.66632256 -0.73954009 0.61270024 -407.26853 0 1494100 -407.26853 -407.26853 0.11811979 0.11733589 0.10248196 0.13454153 -407.26853 0 1494200 -407.26853 -407.26853 -0.016624221 0.010004622 -0.018456604 -0.04142068 -407.26853 0 1494300 -407.26853 -407.26853 0.0030267421 -0.0087734561 0.020605402 -0.0027517191 -407.26853 0 1494400 -407.26853 -407.26853 2.3944737e-05 -0.00036553192 0.00040735655 3.0009583e-05 -407.26853 0 1494434 -407.26853 -407.26853 2.5548053e-06 3.6507364e-06 2.2264455e-06 1.787234e-06 -407.26853 0 Loop time of 0.352702 on 1 procs for 784 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.26667391 -407.26853128 -407.26853128 Force two-norm initial, final = 1.20909 5.40515e-09 Force max component initial, final = 1.09041 3.12764e-09 Final line search alpha, max atom move = 1 3.12764e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2776 | 0.2776 | 0.2776 | 0.0 | 78.71 Neigh | 0.016464 | 0.016464 | 0.016464 | 0.0 | 4.67 Comm | 0.014821 | 0.014821 | 0.014821 | 0.0 | 4.20 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.17 Other | | 0.04308 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494434 -407.40439 -407.40439 629.31085 1842.9741 308.46629 -263.50786 -407.40439 0 1494500 -407.40563 -407.40563 11.025547 12.138129 10.817882 10.120629 -407.40563 0 1494600 -407.40564 -407.40564 2.3146151 2.8777702 1.2354007 2.8306743 -407.40564 0 1494700 -407.40565 -407.40565 -0.16537791 0.58082172 0.88972131 -1.9666767 -407.40565 0 1494800 -407.40565 -407.40565 0.00038609281 0.0067304306 -0.0019982414 -0.0035739108 -407.40565 0 1494900 -407.40565 -407.40565 -4.367121e-05 -2.8869597e-05 -6.6263039e-05 -3.5880994e-05 -407.40565 0 1495000 -407.40565 -407.40565 -1.0792432e-08 2.130609e-07 -1.5906012e-07 -8.637808e-08 -407.40565 0 1495100 -407.40565 -407.40565 -5.5554466e-09 1.6331766e-08 -1.1514464e-08 -2.1483642e-08 -407.40565 0 1495188 -407.40565 -407.40565 6.0061045e-09 5.1410162e-09 5.8521328e-09 7.0251645e-09 -407.40565 0 Loop time of 0.324221 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.404392126 -407.405647576 -407.405647576 Force two-norm initial, final = 1.62001 9.68142e-12 Force max component initial, final = 1.58001 6.02753e-12 Final line search alpha, max atom move = 1 6.02753e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25153 | 0.25153 | 0.25153 | 0.0 | 77.58 Neigh | 0.020503 | 0.020503 | 0.020503 | 0.0 | 6.32 Comm | 0.013659 | 0.013659 | 0.013659 | 0.0 | 4.21 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.17 Other | | 0.0379 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 Neighbor list builds = 82 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495188 -407.54252 -407.54252 774.83401 2081.5226 332.57287 -89.593425 -407.54252 0 1495200 -407.54355 -407.54355 0.28344434 -1.4627106 -4.6966698 7.0097135 -407.54355 0 1495300 -407.54356 -407.54356 2.7616358 6.5334898 2.5691559 -0.81773826 -407.54356 0 1495400 -407.54356 -407.54356 -0.15619664 -0.81238427 0.22807745 0.1157169 -407.54356 0 1495500 -407.54356 -407.54356 0.044366863 0.044516857 0.079518022 0.0090657088 -407.54356 0 1495561 -407.54356 -407.54356 0.013597217 -0.018868617 0.044134842 0.015525425 -407.54356 0 Loop time of 0.159857 on 1 procs for 373 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.542520484 -407.543561625 -407.543561625 Force two-norm initial, final = 1.80971 4.38182e-05 Force max component initial, final = 1.78525 3.78834e-05 Final line search alpha, max atom move = 1 3.78834e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12875 | 0.12875 | 0.12875 | 0.0 | 80.54 Neigh | 0.0053053 | 0.0053053 | 0.0053053 | 0.0 | 3.32 Comm | 0.0064542 | 0.0064542 | 0.0064542 | 0.0 | 4.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.17 Other | | 0.01903 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1495561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495561 -407.67164 -407.67164 369.45614 1204.3666 254.66558 -350.66379 -407.67164 0 1495600 -407.67315 -407.67315 -23.709656 -41.148838 41.272504 -71.252633 -407.67315 0 1495700 -407.67322 -407.67322 7.6176608 -22.551725 -23.099979 68.504686 -407.67322 0 1495800 -407.67324 -407.67324 -3.0930684 -7.3786043 0.37947617 -2.2800771 -407.67324 0 1495900 -407.67324 -407.67324 -0.002702718 -0.040353482 0.063516622 -0.031271294 -407.67324 0 1496000 -407.67324 -407.67324 0.02690092 0.017886625 0.034330162 0.028485975 -407.67324 0 1496100 -407.67324 -407.67324 0.00059821447 -0.0012948629 0.0018143256 0.0012751807 -407.67324 0 1496185 -407.67324 -407.67324 -0.00010494428 -1.2757592e-05 -0.0001332591 -0.00016881615 -407.67324 0 Loop time of 0.280061 on 1 procs for 624 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.671640112 -407.673241653 -407.673241653 Force two-norm initial, final = 1.106 1.85432e-07 Force max component initial, final = 1.0335 1.44951e-07 Final line search alpha, max atom move = 1 1.44951e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21785 | 0.21785 | 0.21785 | 0.0 | 77.79 Neigh | 0.018673 | 0.018673 | 0.018673 | 0.0 | 6.67 Comm | 0.011554 | 0.011554 | 0.011554 | 0.0 | 4.13 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.15 Other | | 0.03148 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 77 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496185 -407.78683 -407.78683 -432.41583 -516.87432 156.9841 -937.35726 -407.78683 0 1496200 -407.79101 -407.79101 -500.30283 -280.43238 -832.92166 -387.55446 -407.79101 0 1496300 -407.79217 -407.79217 4.2829112 2.6518988 4.6822781 5.5145568 -407.79217 0 1496400 -407.7922 -407.7922 0.055475412 0.82145246 2.2851316 -2.9401578 -407.7922 0 1496500 -407.79221 -407.79221 -0.38984914 -0.40318937 0.96773647 -1.7340945 -407.79221 0 1496600 -407.79221 -407.79221 -0.03153805 -0.036398368 -0.015750742 -0.04246504 -407.79221 0 1496700 -407.79221 -407.79221 -3.6449028e-07 3.920122e-07 -8.8547168e-07 -6.0001135e-07 -407.79221 0 Loop time of 0.236488 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.786832965 -407.792206724 -407.792206724 Force two-norm initial, final = 0.968881 6.0998e-09 Force max component initial, final = 0.804562 1.54358e-09 Final line search alpha, max atom move = 1 1.54358e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17938 | 0.17938 | 0.17938 | 0.0 | 75.85 Neigh | 0.020467 | 0.020467 | 0.020467 | 0.0 | 8.65 Comm | 0.010015 | 0.010015 | 0.010015 | 0.0 | 4.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.17 Other | | 0.02616 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496700 -407.89164 -407.89164 -932.47908 -1681.3374 148.69317 -1264.793 -407.89164 0 1496800 -407.90029 -407.90029 71.587645 67.663866 71.718628 75.380442 -407.90029 0 1496900 -407.9004 -407.9004 -0.42290138 -0.46601591 -1.0104725 0.20778428 -407.9004 0 1497000 -407.9004 -407.9004 0.092872859 -2.2227746 0.47584635 2.0255469 -407.9004 0 1497100 -407.9004 -407.9004 -0.0021030762 -0.0043013941 -0.0085698786 0.0065620441 -407.9004 0 1497200 -407.9004 -407.9004 -0.00016292117 -0.0012411878 0.0019935762 -0.0012411519 -407.9004 0 1497300 -407.9004 -407.9004 -2.0773643e-05 3.4231293e-06 -6.493487e-05 -8.0918925e-07 -407.9004 0 1497400 -407.9004 -407.9004 -3.5330687e-07 -5.2763859e-07 -2.2354496e-07 -3.0873707e-07 -407.9004 0 1497415 -407.9004 -407.9004 -6.8434494e-08 -8.9281164e-08 -4.0590541e-08 -7.5431777e-08 -407.9004 0 Loop time of 0.318392 on 1 procs for 715 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.891641923 -407.900397037 -407.900397037 Force two-norm initial, final = 1.84335 1.0874e-10 Force max component initial, final = 1.44266 7.6616e-11 Final line search alpha, max atom move = 1 7.6616e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24162 | 0.24162 | 0.24162 | 0.0 | 75.89 Neigh | 0.026011 | 0.026011 | 0.026011 | 0.0 | 8.17 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 4.36 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.16 Other | | 0.03628 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 108 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497415 -407.9809 -407.9809 -877.10257 -1750.0892 232.94479 -1114.1633 -407.9809 0 1497500 -407.98768 -407.98768 -4.7266837 -7.6052029 -0.24265815 -6.3321899 -407.98768 0 1497600 -407.98778 -407.98778 0.44093951 1.8815168 -0.25699598 -0.30170232 -407.98778 0 1497700 -407.98779 -407.98779 -0.46160736 0.95881805 2.9558227 -5.2994628 -407.98779 0 1497800 -407.98779 -407.98779 -0.016958799 -0.060159341 0.029005726 -0.019722782 -407.98779 0 1497900 -407.98779 -407.98779 0.00012907165 0.0014109051 -0.0026165564 0.0015928662 -407.98779 0 1498000 -407.98779 -407.98779 3.6406119e-06 -3.3956512e-06 1.6786034e-05 -2.4685474e-06 -407.98779 0 1498100 -407.98779 -407.98779 -1.7999176e-06 -1.9950344e-06 -1.7894728e-06 -1.6152454e-06 -407.98779 0 1498167 -407.98779 -407.98779 8.037035e-08 1.667034e-07 4.2110916e-07 -3.467015e-07 -407.98779 0 Loop time of 0.330397 on 1 procs for 752 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.980901819 -407.98778668 -407.98778668 Force two-norm initial, final = 1.81718 4.89895e-10 Force max component initial, final = 1.50068 3.60685e-10 Final line search alpha, max atom move = 1 3.60685e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25727 | 0.25727 | 0.25727 | 0.0 | 77.87 Neigh | 0.019934 | 0.019934 | 0.019934 | 0.0 | 6.03 Comm | 0.013825 | 0.013825 | 0.013825 | 0.0 | 4.18 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.03 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.17 Other | | 0.03872 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498167 -408.04043 -408.04043 -604.10229 -1402.2245 351.01882 -761.10118 -408.04043 0 1498200 -408.04372 -408.04372 -119.01377 -95.799564 -128.0678 -133.17394 -408.04372 0 1498300 -408.04397 -408.04397 1.7920094 2.2128561 1.9740061 1.189166 -408.04397 0 1498400 -408.04398 -408.04398 0.52266686 0.43548876 0.63082125 0.50169055 -408.04398 0 1498500 -408.04398 -408.04398 -0.065990392 -0.3235866 0.098321269 0.027294155 -408.04398 0 1498600 -408.04398 -408.04398 -0.0017427818 -0.0034605205 0.00029120385 -0.0020590287 -408.04398 0 1498700 -408.04398 -408.04398 -0.00057985186 -0.0038676808 0.00046491487 0.0016632104 -408.04398 0 1498771 -408.04398 -408.04398 0.00023026245 0.00023485569 0.00019793683 0.00025799483 -408.04398 0 Loop time of 0.265071 on 1 procs for 604 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.040426468 -408.043982234 -408.043982234 Force two-norm initial, final = 1.41693 3.44053e-07 Force max component initial, final = 1.20172 2.21064e-07 Final line search alpha, max atom move = 1 2.21064e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20319 | 0.20319 | 0.20319 | 0.0 | 76.66 Neigh | 0.019246 | 0.019246 | 0.019246 | 0.0 | 7.26 Comm | 0.011212 | 0.011212 | 0.011212 | 0.0 | 4.23 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.17 Other | | 0.03088 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498771 -408.06627 -408.06627 -216.76281 -866.15894 500.60452 -284.73402 -408.06627 0 1498800 -408.06732 -408.06732 -29.2063 -19.068177 -39.988819 -28.561903 -408.06732 0 1498900 -408.06739 -408.06739 -0.14861425 -1.7007078 0.33405839 0.92080661 -408.06739 0 1499000 -408.06739 -408.06739 4.3935361 2.6696731 6.3352763 4.175659 -408.06739 0 1499100 -408.06739 -408.06739 0.018610548 -0.061907651 0.030949698 0.086789596 -408.06739 0 1499200 -408.06739 -408.06739 6.3019452e-05 -0.00019565066 0.00020260634 0.00018210268 -408.06739 0 1499201 -408.06739 -408.06739 -8.4923594e-05 0.0014441387 -0.00068893735 -0.0010099722 -408.06739 0 Loop time of 0.197518 on 1 procs for 430 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.06626636 -408.067393174 -408.067393174 Force two-norm initial, final = 0.898118 1.74945e-06 Force max component initial, final = 0.742026 1.23773e-06 Final line search alpha, max atom move = 1 1.23773e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14889 | 0.14889 | 0.14889 | 0.0 | 75.38 Neigh | 0.017291 | 0.017291 | 0.017291 | 0.0 | 8.75 Comm | 0.0085928 | 0.0085928 | 0.0085928 | 0.0 | 4.35 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.04 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.16 Other | | 0.02235 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9362 Ave neighs/atom = 80.7069 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499201 -408.08747 -408.08747 -203.60092 -91.473169 -252.7201 -266.6095 -408.08747 0 1499300 -408.08779 -408.08779 3.3605272 3.6598038 2.951 3.4707777 -408.08779 0 1499400 -408.0878 -408.0878 -0.35951534 -0.97060964 0.31679601 -0.42473238 -408.0878 0 1499500 -408.0878 -408.0878 -0.0036562894 -0.0079279769 0.036335495 -0.039376386 -408.0878 0 1499523 -408.0878 -408.0878 0.042351903 -0.031388836 0.11168209 0.046762457 -408.0878 0 Loop time of 0.143253 on 1 procs for 322 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.087470399 -408.087800441 -408.087800441 Force two-norm initial, final = 0.331578 0.000108443 Force max component initial, final = 0.228372 9.56607e-05 Final line search alpha, max atom move = 1 9.56607e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10852 | 0.10852 | 0.10852 | 0.0 | 75.75 Neigh | 0.011867 | 0.011867 | 0.011867 | 0.0 | 8.28 Comm | 0.0062976 | 0.0062976 | 0.0062976 | 0.0 | 4.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.15 Other | | 0.01632 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499523 -408.0849 -408.0849 76.457407 -433.83295 559.93276 103.27241 -408.0849 0 1499600 -408.08536 -408.08536 -0.30186018 1.3051366 1.4276652 -3.6383824 -408.08536 0 1499700 -408.08537 -408.08537 -2.5805579 0.80353035 -1.5601668 -6.9850372 -408.08537 0 1499800 -408.08538 -408.08538 0.07612384 0.044321742 0.29478947 -0.1107397 -408.08538 0 1499900 -408.08538 -408.08538 -0.00076982581 -0.00088046579 -0.00075417923 -0.00067483242 -408.08538 0 1500000 -408.08538 -408.08538 -6.9463776e-07 1.910125e-06 8.8119762e-06 -1.2806014e-05 -408.08538 0 1500079 -408.08538 -408.08538 9.1385867e-08 2.3880629e-07 -1.6353734e-07 1.9888865e-07 -408.08538 0 Loop time of 0.236258 on 1 procs for 556 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.08490341 -408.085375705 -408.085375705 Force two-norm initial, final = 0.616788 3.02524e-10 Force max component initial, final = 0.479562 2.04619e-10 Final line search alpha, max atom move = 1 2.04619e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18669 | 0.18669 | 0.18669 | 0.0 | 79.02 Neigh | 0.011274 | 0.011274 | 0.011274 | 0.0 | 4.77 Comm | 0.0097799 | 0.0097799 | 0.0097799 | 0.0 | 4.14 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.17 Other | | 0.02804 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 46 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 : 1500079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500079 -408.05751 -408.05751 303.18315 -188.78989 698.42706 399.91228 -408.05751 0 1500100 -408.05829 -408.05829 -40.376234 7.8674087 -53.075056 -75.921057 -408.05829 0 1500200 -408.05837 -408.05837 -8.4922977 -14.878155 -1.083021 -9.5157177 -408.05837 0 1500300 -408.05837 -408.05837 -0.076616427 1.7138321 -1.9571627 0.013481342 -408.05837 0 1500400 -408.05837 -408.05837 -0.12720471 -0.29048999 0.25059102 -0.34171515 -408.05837 0 1500500 -408.05837 -408.05837 0.001028905 0.0029375351 -0.00023623438 0.00038541427 -408.05837 0 1500600 -408.05837 -408.05837 0.00010743979 -0.00022317487 0.0006139823 -6.8488068e-05 -408.05837 0 1500700 -408.05837 -408.05837 1.0361086e-07 4.6888896e-07 3.936293e-07 -5.5168569e-07 -408.05837 0 1500800 -408.05837 -408.05837 1.0640333e-09 1.5012633e-08 9.1825007e-09 -2.1003033e-08 -408.05837 0 1500900 -408.05837 -408.05837 2.6034037e-09 2.0571943e-09 1.1933451e-09 4.5596716e-09 -408.05837 0 1500998 -408.05837 -408.05837 4.5593129e-09 3.4543926e-09 4.4754084e-09 5.7481376e-09 -408.05837 0 Loop time of 0.364734 on 1 procs for 919 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.057508733 -408.058372885 -408.058372885 Force two-norm initial, final = 0.716287 7.05518e-12 Force max component initial, final = 0.598212 4.92382e-12 Final line search alpha, max atom move = 1 4.92382e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29287 | 0.29287 | 0.29287 | 0.0 | 80.30 Neigh | 0.0096722 | 0.0096722 | 0.0096722 | 0.0 | 2.65 Comm | 0.015418 | 0.015418 | 0.015418 | 0.0 | 4.23 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.20 Other | | 0.04595 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 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 : 1500998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500998 -408.00878 -408.00878 458.85493 -81.328517 849.59172 608.30158 -408.00878 0 1501000 -408.00903 -408.00903 -87.999982 -56.283527 -74.105945 -133.61048 -408.00903 0 1501100 -408.01038 -408.01038 10.800951 24.209659 -5.0466821 13.239876 -408.01038 0 1501200 -408.01039 -408.01039 0.35738066 0.33439231 0.35049787 0.3872518 -408.01039 0 1501300 -408.01039 -408.01039 1.0637201 1.3231682 -0.1120443 1.9800365 -408.01039 0 1501400 -408.01039 -408.01039 0.22949154 0.088060495 0.15358804 0.44682607 -408.01039 0 1501500 -408.01039 -408.01039 -0.048451822 -0.036262593 -0.07035761 -0.038735263 -408.01039 0 1501600 -408.01039 -408.01039 -0.017291457 0.018404182 -0.011593835 -0.058684719 -408.01039 0 1501657 -408.01039 -408.01039 0.012532753 0.031941361 0.065512965 -0.059856068 -408.01039 0 Loop time of 0.280296 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.00877679 -408.010391718 -408.010391718 Force two-norm initial, final = 0.910979 9.34898e-05 Force max component initial, final = 0.727833 5.6117e-05 Final line search alpha, max atom move = 1 5.6117e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2153 | 0.2153 | 0.2153 | 0.0 | 76.81 Neigh | 0.018563 | 0.018563 | 0.018563 | 0.0 | 6.62 Comm | 0.012107 | 0.012107 | 0.012107 | 0.0 | 4.32 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.16 Other | | 0.03379 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501657 -407.94278 -407.94278 613.40077 44.358938 1007.1883 788.65511 -407.94278 0 1501700 -407.9452 -407.9452 -2.2843877 -33.536443 20.12983 6.55345 -407.9452 0 1501800 -407.94531 -407.94531 1.6717703 1.5472743 -0.14903738 3.6170739 -407.94531 0 1501900 -407.94531 -407.94531 0.034393335 -0.050556165 0.12152305 0.032213124 -407.94531 0 1502000 -407.94531 -407.94531 0.049071012 0.14951146 0.10296371 -0.10526214 -407.94531 0 1502082 -407.94531 -407.94531 -0.0066797491 0.02098588 0.013868522 -0.054893649 -407.94531 0 Loop time of 0.182195 on 1 procs for 425 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.942779308 -407.945313776 -407.945313776 Force two-norm initial, final = 1.11393 5.28082e-05 Force max component initial, final = 0.863097 4.70501e-05 Final line search alpha, max atom move = 1 4.70501e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13664 | 0.13664 | 0.13664 | 0.0 | 74.99 Neigh | 0.015649 | 0.015649 | 0.015649 | 0.0 | 8.59 Comm | 0.0081396 | 0.0081396 | 0.0081396 | 0.0 | 4.47 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.03 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.17 Other | | 0.0214 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502082 -407.86681 -407.86681 650.99958 72.215399 1037.7169 843.06642 -407.86681 0 1502100 -407.86935 -407.86935 188.96823 266.78227 233.61534 66.507079 -407.86935 0 1502200 -407.86972 -407.86972 -21.136171 -19.212909 -33.790414 -10.405191 -407.86972 0 1502300 -407.86973 -407.86973 1.0271683 2.1595194 -1.3043676 2.2263532 -407.86973 0 1502400 -407.86973 -407.86973 -0.03725359 -0.029026957 -0.026848688 -0.055885126 -407.86973 0 1502430 -407.86973 -407.86973 -0.0073167148 -0.018167268 0.0021135453 -0.0058964213 -407.86973 0 Loop time of 0.178895 on 1 procs for 348 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.86681128 -407.869731555 -407.869731555 Force two-norm initial, final = 1.16577 2.48745e-05 Force max component initial, final = 0.889611 1.55846e-05 Final line search alpha, max atom move = 1 1.55846e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1257 | 0.1257 | 0.1257 | 0.0 | 70.27 Neigh | 0.024051 | 0.024051 | 0.024051 | 0.0 | 13.44 Comm | 0.0083134 | 0.0083134 | 0.0083134 | 0.0 | 4.65 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.04 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.17 Other | | 0.02046 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502430 -407.79155 -407.79155 572.32725 17.400615 927.56871 772.01243 -407.79155 0 1502500 -407.79408 -407.79408 34.064938 -17.979335 49.652835 70.521315 -407.79408 0 1502600 -407.79415 -407.79415 -1.925896 -1.4547417 -6.8146834 2.4917372 -407.79415 0 1502700 -407.79415 -407.79415 0.60275456 0.17046881 0.60660234 1.0311925 -407.79415 0 1502800 -407.79415 -407.79415 1.1517215 -0.414828 1.5911964 2.2787962 -407.79415 0 1502900 -407.79415 -407.79415 -0.10207068 -0.10891033 -0.054715406 -0.14258632 -407.79415 0 1503000 -407.79415 -407.79415 -0.060767005 -0.088473555 -0.1237093 0.029881841 -407.79415 0 1503100 -407.79415 -407.79415 -0.0095052691 -0.020441926 -0.018140584 0.010066703 -407.79415 0 1503200 -407.79415 -407.79415 -0.0010478564 -0.001354148 -0.00050634798 -0.0012830733 -407.79415 0 1503253 -407.79415 -407.79415 0.00033616972 0.00043468425 0.0010926952 -0.00051887031 -407.79415 0 Loop time of 0.351162 on 1 procs for 823 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.791553556 -407.794146135 -407.794146135 Force two-norm initial, final = 1.05102 1.16482e-06 Force max component initial, final = 0.795539 9.37189e-07 Final line search alpha, max atom move = 1 9.37189e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26867 | 0.26867 | 0.26867 | 0.0 | 76.51 Neigh | 0.023732 | 0.023732 | 0.023732 | 0.0 | 6.76 Comm | 0.015542 | 0.015542 | 0.015542 | 0.0 | 4.43 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.18 Other | | 0.04247 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503253 -407.72943 -407.72943 477.89975 5.7694476 771.29261 656.63717 -407.72943 0 1503300 -407.73136 -407.73136 -6.0593016 -4.1587395 1.989454 -16.008619 -407.73136 0 1503400 -407.73144 -407.73144 0.51065273 14.936734 -17.838584 4.4338084 -407.73144 0 1503500 -407.73145 -407.73145 0.092448326 -0.39880605 0.22350501 0.45264601 -407.73145 0 1503600 -407.73145 -407.73145 -0.1218858 -0.14636723 -0.21764408 -0.0016460919 -407.73145 0 1503700 -407.73145 -407.73145 0.017339125 0.00056975085 -0.033684554 0.085132178 -407.73145 0 1503800 -407.73145 -407.73145 -0.0025503018 -0.0055517626 -0.0041147269 0.002015584 -407.73145 0 1503900 -407.73145 -407.73145 7.0866258e-05 1.4200024e-05 8.8867534e-05 0.00010953122 -407.73145 0 1504000 -407.73145 -407.73145 -4.1836642e-09 -4.1614203e-08 3.8915615e-09 2.5171649e-08 -407.73145 0 1504035 -407.73145 -407.73145 -7.9510895e-08 -7.4185313e-08 -3.1486327e-08 -1.3286104e-07 -407.73145 0 Loop time of 0.325094 on 1 procs for 782 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.729427748 -407.731448587 -407.731448587 Force two-norm initial, final = 0.881952 1.34744e-10 Force max component initial, final = 0.661797 1.14025e-10 Final line search alpha, max atom move = 1 1.14025e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25069 | 0.25069 | 0.25069 | 0.0 | 77.11 Neigh | 0.019712 | 0.019712 | 0.019712 | 0.0 | 6.06 Comm | 0.014192 | 0.014192 | 0.014192 | 0.0 | 4.37 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.17 Other | | 0.03984 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504035 -407.69217 -407.69217 334.69945 21.686337 507.83025 474.58176 -407.69217 0 1504100 -407.69325 -407.69325 -8.2231954 -10.053003 3.0346254 -17.651208 -407.69325 0 1504200 -407.69329 -407.69329 -12.0343 -15.383779 -3.7608656 -16.958256 -407.69329 0 1504300 -407.69329 -407.69329 -0.25214747 -0.58622432 -0.94773367 0.77751557 -407.69329 0 1504400 -407.69329 -407.69329 0.81809373 0.54156127 0.91120915 1.0015108 -407.69329 0 1504500 -407.69329 -407.69329 0.046885342 0.05162907 0.029824738 0.059202219 -407.69329 0 1504600 -407.69329 -407.69329 -0.0076460852 0.096285373 -0.057196903 -0.062026726 -407.69329 0 1504666 -407.69329 -407.69329 0.013967903 0.026639932 0.014355522 0.00090825561 -407.69329 0 Loop time of 0.259322 on 1 procs for 631 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.692168567 -407.693293206 -407.693293206 Force two-norm initial, final = 0.606039 2.87448e-05 Force max component initial, final = 0.435919 2.2876e-05 Final line search alpha, max atom move = 1 2.2876e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19946 | 0.19946 | 0.19946 | 0.0 | 76.92 Neigh | 0.015755 | 0.015755 | 0.015755 | 0.0 | 6.08 Comm | 0.011544 | 0.011544 | 0.011544 | 0.0 | 4.45 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.19 Other | | 0.032 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504666 -407.6861 -407.6861 99.490693 5.0989475 89.673662 203.69947 -407.6861 0 1504700 -407.68639 -407.68639 -46.783223 -89.946112 -42.85895 -7.5446074 -407.68639 0 1504800 -407.68643 -407.68643 1.6581098 -1.8233518 2.3820396 4.4156416 -407.68643 0 1504900 -407.68643 -407.68643 0.24099961 0.11384437 0.095650496 0.51350396 -407.68643 0 1505000 -407.68643 -407.68643 -0.71823629 0.4849656 -1.5097674 -1.1299071 -407.68643 0 1505100 -407.68643 -407.68643 -0.017260513 0.0073163697 -0.04019402 -0.01890389 -407.68643 0 1505200 -407.68643 -407.68643 -0.034265361 -0.001205749 -0.046661388 -0.054928947 -407.68643 0 1505300 -407.68643 -407.68643 -0.17142077 -0.15684373 -0.324757 -0.032661576 -407.68643 0 1505400 -407.68643 -407.68643 0.0017762761 0.0032238904 0.0056547202 -0.0035497822 -407.68643 0 1505500 -407.68643 -407.68643 0.0010530851 0.0010002536 0.00092346165 0.00123554 -407.68643 0 1505600 -407.68643 -407.68643 2.5242878e-06 0.00010108408 -5.3159075e-05 -4.0352143e-05 -407.68643 0 1505693 -407.68643 -407.68643 6.2131155e-08 -2.9211234e-06 1.7505465e-06 1.3569703e-06 -407.68643 0 Loop time of 0.41928 on 1 procs for 1027 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.686099097 -407.686433075 -407.686433075 Force two-norm initial, final = 0.199205 3.65912e-09 Force max component initial, final = 0.17491 2.50852e-09 Final line search alpha, max atom move = 1 2.50852e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32973 | 0.32973 | 0.32973 | 0.0 | 78.64 Neigh | 0.017818 | 0.017818 | 0.017818 | 0.0 | 4.25 Comm | 0.017835 | 0.017835 | 0.017835 | 0.0 | 4.25 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.04 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.20 Other | | 0.05292 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505693 -407.71073 -407.71073 -197.04482 -66.366595 -407.85996 -116.9079 -407.71073 0 1505700 -407.7111 -407.7111 -28.251434 -7.8198385 -8.294015 -68.640447 -407.7111 0 1505800 -407.7112 -407.7112 9.8369917 9.9222683 2.5970846 16.991622 -407.7112 0 1505900 -407.71121 -407.71121 -0.0041810032 0.079748013 0.12754335 -0.21983437 -407.71121 0 1506000 -407.71121 -407.71121 0.032704038 -0.027245263 0.06572642 0.059630955 -407.71121 0 1506089 -407.71121 -407.71121 0.021205906 0.011825831 0.029441986 0.0223499 -407.71121 0 Loop time of 0.188509 on 1 procs for 396 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.71072621 -407.711206276 -407.711206276 Force two-norm initial, final = 0.377718 3.34596e-05 Force max component initial, final = 0.35025 2.52843e-05 Final line search alpha, max atom move = 1 2.52843e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13828 | 0.13828 | 0.13828 | 0.0 | 73.35 Neigh | 0.019255 | 0.019255 | 0.019255 | 0.0 | 10.21 Comm | 0.0084085 | 0.0084085 | 0.0084085 | 0.0 | 4.46 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.18 Other | | 0.02216 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506089 -407.761 -407.761 -400.26401 -105.32772 -750.87153 -344.59277 -407.761 0 1506100 -407.76201 -407.76201 98.783432 19.718486 -60.567946 337.19976 -407.76201 0 1506200 -407.76218 -407.76218 -1.6752518 -14.029649 0.70746947 8.2964246 -407.76218 0 1506300 -407.76218 -407.76218 0.60594237 0.76471167 0.53022815 0.5228873 -407.76218 0 1506400 -407.76218 -407.76218 -0.024965401 -0.027402259 -0.038817404 -0.0086765411 -407.76218 0 1506500 -407.76218 -407.76218 0.00014043993 0.0020612645 -0.0029586003 0.0013186556 -407.76218 0 1506600 -407.76218 -407.76218 1.9081351e-06 3.0684529e-06 1.9370194e-06 7.1893307e-07 -407.76218 0 1506700 -407.76218 -407.76218 -4.7595676e-07 -4.4948626e-07 -5.0122804e-07 -4.7715598e-07 -407.76218 0 1506800 -407.76218 -407.76218 -5.0256726e-09 -1.1490014e-08 -1.8239955e-09 -1.7630081e-09 -407.76218 0 1506824 -407.76218 -407.76218 3.4287222e-09 1.5246923e-09 8.2743673e-09 4.8710697e-10 -407.76218 0 Loop time of 0.33369 on 1 procs for 735 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.761003629 -407.762181008 -407.762181008 Force two-norm initial, final = 0.726994 7.37838e-12 Force max component initial, final = 0.6447 7.10472e-12 Final line search alpha, max atom move = 1 7.10472e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26396 | 0.26396 | 0.26396 | 0.0 | 79.10 Neigh | 0.011104 | 0.011104 | 0.011104 | 0.0 | 3.33 Comm | 0.014274 | 0.014274 | 0.014274 | 0.0 | 4.28 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.19 Other | | 0.04359 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506824 -407.82703 -407.82703 -510.65558 -126.68405 -933.42902 -471.85368 -407.82703 0 1506900 -407.82876 -407.82876 20.591031 41.884119 10.055886 9.8330875 -407.82876 0 1507000 -407.82877 -407.82877 -0.0057055989 -0.001320463 0.15040844 -0.16620478 -407.82877 0 1507100 -407.82877 -407.82877 0.00077428987 0.0091083014 -0.0041683679 -0.0026170639 -407.82877 0 1507200 -407.82877 -407.82877 -1.9131957e-05 9.4143668e-05 1.6385931e-05 -0.00016792547 -407.82877 0 1507300 -407.82877 -407.82877 -4.3867535e-09 3.984075e-09 2.3606778e-09 -1.9505013e-08 -407.82877 0 1507304 -407.82877 -407.82877 -8.9002741e-09 -4.9048426e-09 -1.3237277e-08 -8.5587026e-09 -407.82877 0 Loop time of 0.216322 on 1 procs for 480 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.827034922 -407.828771043 -407.828771043 Force two-norm initial, final = 0.919474 2.69495e-11 Force max component initial, final = 0.801186 1.13629e-11 Final line search alpha, max atom move = 1 1.13629e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16606 | 0.16606 | 0.16606 | 0.0 | 76.76 Neigh | 0.014134 | 0.014134 | 0.014134 | 0.0 | 6.53 Comm | 0.0093679 | 0.0093679 | 0.0093679 | 0.0 | 4.33 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.17 Other | | 0.02632 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507304 -407.89609 -407.89609 -579.29777 -160.64738 -1032.6363 -544.60958 -407.89609 0 1507400 -407.89812 -407.89812 -7.7149574 -5.0683328 -2.0373925 -16.039147 -407.89812 0 1507500 -407.89812 -407.89812 -0.92100963 -1.065813 0.035420727 -1.7326366 -407.89812 0 1507600 -407.89812 -407.89812 -1.2285401 -1.2188069 -1.5712608 -0.8955527 -407.89812 0 1507700 -407.89812 -407.89812 -0.04527234 -0.20027422 -0.046175699 0.1106329 -407.89812 0 1507800 -407.89812 -407.89812 -0.0093799748 -0.0039464939 -0.008863955 -0.015329475 -407.89812 0 1507858 -407.89812 -407.89812 -0.0059991267 0.00088628722 -0.0038844326 -0.014999235 -407.89812 0 Loop time of 0.241794 on 1 procs for 554 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.896089536 -407.898119462 -407.898119462 Force two-norm initial, final = 1.02793 1.35413e-05 Force max component initial, final = 0.886015 1.28649e-05 Final line search alpha, max atom move = 1 1.28649e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18907 | 0.18907 | 0.18907 | 0.0 | 78.20 Neigh | 0.011931 | 0.011931 | 0.011931 | 0.0 | 4.93 Comm | 0.010312 | 0.010312 | 0.010312 | 0.0 | 4.26 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.18 Other | | 0.02996 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507858 -407.95782 -407.95782 -541.07263 -112.15546 -994.79287 -516.26955 -407.95782 0 1507900 -407.95957 -407.95957 -8.3040833 -11.165224 -7.1862664 -6.5607598 -407.95957 0 1508000 -407.9596 -407.9596 0.10592817 0.36508207 0.73147217 -0.77876974 -407.9596 0 1508100 -407.9596 -407.9596 -0.26774699 -0.17624661 -0.91542534 0.28843099 -407.9596 0 1508200 -407.9596 -407.9596 -0.00046868658 -0.0015885382 -0.0018185005 0.002000979 -407.9596 0 1508300 -407.9596 -407.9596 6.3086245e-09 7.3759259e-07 -8.1502655e-07 9.6359831e-08 -407.9596 0 1508349 -407.9596 -407.9596 -3.3306403e-08 1.3707005e-08 -6.9736866e-08 -4.3889347e-08 -407.9596 0 Loop time of 0.224166 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.957822396 -407.959598602 -407.959598602 Force two-norm initial, final = 0.981773 8.16304e-11 Force max component initial, final = 0.853219 5.98216e-11 Final line search alpha, max atom move = 1 5.98216e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17302 | 0.17302 | 0.17302 | 0.0 | 77.18 Neigh | 0.013526 | 0.013526 | 0.013526 | 0.0 | 6.03 Comm | 0.0096099 | 0.0096099 | 0.0096099 | 0.0 | 4.29 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.16 Other | | 0.02756 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508349 -408.00551 -408.00551 -399.09055 31.583132 -832.35004 -396.50474 -408.00551 0 1508400 -408.00661 -408.00661 14.440124 -9.774076 42.09002 11.004429 -408.00661 0 1508500 -408.00662 -408.00662 1.8355335 1.6500878 1.7345443 2.1219684 -408.00662 0 1508600 -408.00662 -408.00662 0.22848664 1.5372853 0.28737539 -1.1392008 -408.00662 0 1508700 -408.00662 -408.00662 -0.15693216 -0.13185218 -0.20460259 -0.13434172 -408.00662 0 1508800 -408.00662 -408.00662 0.0060622925 0.016322888 -0.010924528 0.012788517 -408.00662 0 1508885 -408.00662 -408.00662 -0.00054232127 -0.00071941533 -0.00033983158 -0.00056771689 -408.00662 0 Loop time of 0.263513 on 1 procs for 536 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.005512935 -408.006619599 -408.006619599 Force two-norm initial, final = 0.80263 1.57845e-06 Force max component initial, final = 0.713647 6.16528e-07 Final line search alpha, max atom move = 1 6.16528e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20858 | 0.20858 | 0.20858 | 0.0 | 79.15 Neigh | 0.011893 | 0.011893 | 0.011893 | 0.0 | 4.51 Comm | 0.010718 | 0.010718 | 0.010718 | 0.0 | 4.07 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.16 Other | | 0.03179 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508885 -408.03506 -408.03506 -267.0953 147.797 -671.93887 -277.14403 -408.03506 0 1508900 -408.03563 -408.03563 -3.4003754 -7.2868904 1.7772333 -4.6914693 -408.03563 0 1509000 -408.03565 -408.03565 -2.7133994 -4.4522756 0.5597939 -4.2477164 -408.03565 0 1509100 -408.03565 -408.03565 -0.093471303 -0.12823325 -0.12484788 -0.027332783 -408.03565 0 1509200 -408.03565 -408.03565 0.019287416 0.040968413 -0.0069898635 0.023883699 -408.03565 0 1509300 -408.03565 -408.03565 8.308706e-05 0.0001923799 0.00044241374 -0.00038553245 -408.03565 0 1509400 -408.03565 -408.03565 1.8034284e-06 1.6518961e-05 5.0542481e-06 -1.6162924e-05 -408.03565 0 1509500 -408.03565 -408.03565 2.6929942e-07 1.18141e-06 -4.3572083e-07 6.2209053e-08 -408.03565 0 1509537 -408.03565 -408.03565 1.7323361e-09 1.212654e-07 1.1819789e-07 -2.3426628e-07 -408.03565 0 Loop time of 0.276238 on 1 procs for 652 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.035062777 -408.035650883 -408.035650883 Force two-norm initial, final = 0.642792 2.74253e-10 Force max component initial, final = 0.575966 2.00774e-10 Final line search alpha, max atom move = 1 2.00774e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2275 | 0.2275 | 0.2275 | 0.0 | 82.36 Neigh | 0.0039928 | 0.0039928 | 0.0039928 | 0.0 | 1.45 Comm | 0.010821 | 0.010821 | 0.010821 | 0.0 | 3.92 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.17 Other | | 0.03335 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1509537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509537 -408.04421 -408.04421 -123.96357 304.29436 -541.23342 -134.95165 -408.04421 0 1509600 -408.04447 -408.04447 5.3776092 10.084368 3.2047949 2.8436646 -408.04447 0 1509700 -408.04447 -408.04447 -0.4567638 -1.2242151 0.067000444 -0.21307673 -408.04447 0 1509800 -408.04447 -408.04447 0.25539203 0.5810138 -0.053275063 0.23843736 -408.04447 0 1509900 -408.04447 -408.04447 -0.041745178 0.012778196 -0.12618751 -0.011826222 -408.04447 0 1510000 -408.04447 -408.04447 0.01084459 0.060307177 0.018502809 -0.046276217 -408.04447 0 1510100 -408.04447 -408.04447 -0.0096805422 0.0022140541 -0.017365161 -0.013890519 -408.04447 0 1510200 -408.04447 -408.04447 0.008452309 0.010636233 0.023367161 -0.0086464675 -408.04447 0 1510267 -408.04447 -408.04447 -0.042988636 -0.0556023 -0.033701056 -0.039662553 -408.04447 0 Loop time of 0.316311 on 1 procs for 730 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.044207866 -408.044470915 -408.044470915 Force two-norm initial, final = 0.546999 6.53515e-05 Force max component initial, final = 0.46385 4.7634e-05 Final line search alpha, max atom move = 1 4.7634e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25996 | 0.25996 | 0.25996 | 0.0 | 82.19 Neigh | 0.0027788 | 0.0027788 | 0.0027788 | 0.0 | 0.88 Comm | 0.012582 | 0.012582 | 0.012582 | 0.0 | 3.98 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.04 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.19 Other | | 0.04029 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1510267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510267 -408.03033 -408.03033 125.49868 674.23218 -427.65705 129.92089 -408.03033 0 1510300 -408.03082 -408.03082 1.7068798 -10.436733 18.096681 -2.5393082 -408.03082 0 1510400 -408.03083 -408.03083 1.124117 3.7444875 -2.4213276 2.0491911 -408.03083 0 1510500 -408.03083 -408.03083 -0.98300059 -2.1764408 0.092121321 -0.86468228 -408.03083 0 1510600 -408.03083 -408.03083 -0.00060012743 -0.00044582603 -0.0030173576 0.0016628014 -408.03083 0 1510700 -408.03083 -408.03083 5.0853263e-05 8.8987559e-05 8.2819885e-05 -1.9247654e-05 -408.03083 0 1510800 -408.03083 -408.03083 -5.0998747e-09 1.4296305e-08 -2.612332e-08 -3.4726095e-09 -408.03083 0 1510817 -408.03083 -408.03083 -9.7873959e-10 8.2916741e-10 2.5117904e-09 -6.2771766e-09 -408.03083 0 Loop time of 0.232752 on 1 procs for 550 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.030333002 -408.030826664 -408.030826664 Force two-norm initial, final = 0.697427 1.08768e-11 Force max component initial, final = 0.577784 5.37957e-12 Final line search alpha, max atom move = 1 5.37957e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19083 | 0.19083 | 0.19083 | 0.0 | 81.99 Neigh | 0.0041027 | 0.0041027 | 0.0041027 | 0.0 | 1.76 Comm | 0.0091665 | 0.0091665 | 0.0091665 | 0.0 | 3.94 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.18 Other | | 0.02815 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 1510817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510817 -407.98864 -407.98864 475.51357 1217.3754 -312.67574 521.84107 -407.98864 0 1510900 -407.99063 -407.99063 -4.8750084 2.514322 -9.6846477 -7.4546994 -407.99063 0 1511000 -407.99064 -407.99064 0.65007467 1.4751821 0.47273164 0.0023102459 -407.99064 0 1511100 -407.99064 -407.99064 -0.084171742 0.085407582 -0.19045473 -0.14746808 -407.99064 0 1511200 -407.99064 -407.99064 -0.038969548 -0.035251362 -0.030482005 -0.051175278 -407.99064 0 1511300 -407.99064 -407.99064 -0.052557524 -0.050674391 -0.040512358 -0.066485823 -407.99064 0 1511400 -407.99064 -407.99064 -0.077504503 -0.076976451 -0.080458889 -0.075078168 -407.99064 0 1511500 -407.99064 -407.99064 -0.084257373 -0.075294863 -0.090623144 -0.086854112 -407.99064 0 1511600 -407.99064 -407.99064 0.0010779584 0.0024246056 0.0024248542 -0.0016155845 -407.99064 0 1511700 -407.99064 -407.99064 -1.5818595e-06 0.00011938567 -7.2966055e-05 -5.1165194e-05 -407.99064 0 1511800 -407.99064 -407.99064 1.0601815e-06 4.4560679e-06 -2.4132913e-07 -1.0341943e-06 -407.99064 0 1511806 -407.99064 -407.99064 4.1961522e-07 1.7862181e-06 3.3293065e-06 -3.8566789e-06 -407.99064 0 Loop time of 0.415902 on 1 procs for 989 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 = -407.988638309 -407.990638354 -407.990638354 Force two-norm initial, final = 1.18032 5.04331e-09 Force max component initial, final = 1.04329 3.30596e-09 Final line search alpha, max atom move = 1 3.30596e-09 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33543 | 0.33543 | 0.33543 | 0.0 | 80.65 Neigh | 0.013003 | 0.013003 | 0.013003 | 0.0 | 3.13 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 4.03 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.04 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.18 Other | | 0.0498 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511806 -407.91563 -407.91563 815.85235 1713.1062 -200.50964 934.9605 -407.91563 0 1511900 -407.92057 -407.92057 0.24527853 -10.581474 0.87172614 10.445584 -407.92057 0 1512000 -407.92059 -407.92059 -0.30231957 1.0730599 -0.54262397 -1.4373946 -407.92059 0 1512100 -407.92059 -407.92059 -0.35902352 -0.049150326 -0.86225476 -0.16566546 -407.92059 0 1512200 -407.92059 -407.92059 0.023506653 0.039740199 0.0027605033 0.028019256 -407.92059 0 1512287 -407.92059 -407.92059 -6.9993374e-06 -4.8405958e-06 -9.3868184e-06 -6.7705979e-06 -407.92059 0 Loop time of 0.214884 on 1 procs for 481 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.915627792 -407.920586732 -407.920586732 Force two-norm initial, final = 1.70784 1.68994e-08 Force max component initial, final = 1.46851 8.05421e-09 Final line search alpha, max atom move = 1 8.05421e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16631 | 0.16631 | 0.16631 | 0.0 | 77.39 Neigh | 0.015104 | 0.015104 | 0.015104 | 0.0 | 7.03 Comm | 0.0088816 | 0.0088816 | 0.0088816 | 0.0 | 4.13 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.03 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.15 Other | | 0.02421 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512287 -407.81629 -407.81629 974.78458 1853.0621 -127.78647 1199.0781 -407.81629 0 1512300 -407.82335 -407.82335 -81.566437 -372.2377 99.766141 27.772248 -407.82335 0 1512400 -407.82393 -407.82393 -26.452286 34.472051 -77.652201 -36.176707 -407.82393 0 1512500 -407.82396 -407.82396 -0.69260868 -0.75281827 -0.1589265 -1.1660813 -407.82396 0 1512600 -407.82396 -407.82396 0.34977851 0.69078348 -0.058755181 0.41730723 -407.82396 0 1512700 -407.82396 -407.82396 -0.0073943291 0.0067303461 -0.0029539674 -0.025959366 -407.82396 0 1512800 -407.82396 -407.82396 9.5895633e-06 0.00062795394 -7.2268006e-05 -0.00052691724 -407.82396 0 1512900 -407.82396 -407.82396 2.4746023e-06 6.2600698e-06 4.3678521e-07 7.2695196e-07 -407.82396 0 1512988 -407.82396 -407.82396 1.0760544e-08 1.8359626e-08 1.2874324e-07 -1.1482124e-07 -407.82396 0 Loop time of 0.308654 on 1 procs for 701 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.816293623 -407.823961758 -407.823961758 Force two-norm initial, final = 1.93119 1.74639e-10 Force max component initial, final = 1.58921 1.10531e-10 Final line search alpha, max atom move = 1 1.10531e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24216 | 0.24216 | 0.24216 | 0.0 | 78.46 Neigh | 0.017027 | 0.017027 | 0.017027 | 0.0 | 5.52 Comm | 0.012582 | 0.012582 | 0.012582 | 0.0 | 4.08 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.18 Other | | 0.03622 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1512988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512988 -407.70332 -407.70332 659.54021 1081.7894 -146.60763 1043.4388 -407.70332 0 1513000 -407.70877 -407.70877 256.97269 -119.05243 574.35232 315.61817 -407.70877 0 1513100 -407.70941 -407.70941 -7.2155712 5.9317196 -31.864202 4.2857691 -407.70941 0 1513200 -407.70942 -407.70942 -10.653067 -15.633881 -6.453702 -9.8716179 -407.70942 0 1513300 -407.70942 -407.70942 -0.12795424 0.18976654 0.18711389 -0.76074314 -407.70942 0 1513400 -407.70942 -407.70942 0.00048651444 -0.0012256069 0.0014968993 0.0011882509 -407.70942 0 1513500 -407.70942 -407.70942 -7.9666528e-05 -4.5371756e-05 0.00012514738 -0.00031877521 -407.70942 0 1513600 -407.70942 -407.70942 -1.9522397e-06 -3.4465126e-06 -1.7519958e-06 -6.5821081e-07 -407.70942 0 1513700 -407.70942 -407.70942 -5.4703479e-08 -2.8665963e-08 -1.8675673e-07 5.1312254e-08 -407.70942 0 1513790 -407.70942 -407.70942 -1.8656707e-09 7.1242595e-10 7.1391314e-10 -7.0233512e-09 -407.70942 0 Loop time of 0.352611 on 1 procs for 802 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.703321998 -407.709420667 -407.709420667 Force two-norm initial, final = 1.33673 6.53431e-12 Force max component initial, final = 0.92831 6.02835e-12 Final line search alpha, max atom move = 1 6.02835e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28332 | 0.28332 | 0.28332 | 0.0 | 80.35 Neigh | 0.014474 | 0.014474 | 0.014474 | 0.0 | 4.10 Comm | 0.013839 | 0.013839 | 0.013839 | 0.0 | 3.92 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.17 Other | | 0.04025 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513790 -407.57838 -407.57838 -178.1452 -701.60625 -248.36663 415.53729 -407.57838 0 1513800 -407.58027 -407.58027 61.420399 72.094243 31.502245 80.664709 -407.58027 0 1513900 -407.5807 -407.5807 -1.5788622 -1.9249796 -1.3751411 -1.4364659 -407.5807 0 1514000 -407.58072 -407.58072 -1.6726928 -3.0511929 -5.8429491 3.8760637 -407.58072 0 1514100 -407.58073 -407.58073 -2.8757255 -1.9379922 -2.5341249 -4.1550593 -407.58073 0 1514200 -407.58073 -407.58073 -0.014090378 -0.0048481643 -0.046923391 0.0095004223 -407.58073 0 1514239 -407.58073 -407.58073 0.0016137674 0.001747653 0.0064027713 -0.003309122 -407.58073 0 Loop time of 0.221569 on 1 procs for 449 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.578383957 -407.580727448 -407.580727448 Force two-norm initial, final = 0.757803 9.75764e-06 Force max component initial, final = 0.602333 5.49601e-06 Final line search alpha, max atom move = 1 5.49601e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16568 | 0.16568 | 0.16568 | 0.0 | 74.78 Neigh | 0.02134 | 0.02134 | 0.02134 | 0.0 | 9.63 Comm | 0.0094521 | 0.0094521 | 0.0094521 | 0.0 | 4.27 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.15 Other | | 0.02468 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514239 -407.4413 -407.4413 -814.80325 -2050.8439 -343.09991 -50.465947 -407.4413 0 1514300 -407.44225 -407.44225 -2.8746872 1.5068104 -7.3235959 -2.8072759 -407.44225 0 1514400 -407.44225 -407.44225 -0.45537739 0.99249726 -1.4057968 -0.95283267 -407.44225 0 1514500 -407.44225 -407.44225 -0.17123693 -0.00086756536 -0.51770624 0.004863026 -407.44225 0 1514600 -407.44225 -407.44225 0.46937263 0.64185157 0.79696375 -0.030697417 -407.44225 0 1514700 -407.44225 -407.44225 0.055646108 0.16045085 -0.45120865 0.45769613 -407.44225 0 1514800 -407.44225 -407.44225 0.018373561 -0.013308066 0.19667811 -0.12824936 -407.44225 0 1514900 -407.44225 -407.44225 -0.02883787 -0.012854061 -0.089933441 0.016273892 -407.44225 0 1515000 -407.44225 -407.44225 -0.020441253 -0.045083082 -0.033712179 0.017471502 -407.44225 0 1515100 -407.44225 -407.44225 -0.00088894958 -0.0012798425 -0.00043459988 -0.00095240636 -407.44225 0 1515200 -407.44225 -407.44225 -8.6081285e-08 5.6524472e-06 -3.1523573e-06 -2.7583338e-06 -407.44225 0 1515300 -407.44225 -407.44225 1.7407102e-08 1.2693819e-08 2.8125972e-08 1.1401515e-08 -407.44225 0 1515305 -407.44225 -407.44225 -9.2122716e-09 -2.0053514e-09 -1.0200168e-08 -1.5431296e-08 -407.44225 0 Loop time of 0.446215 on 1 procs for 1066 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.44129888 -407.442249227 -407.442249227 Force two-norm initial, final = 1.7855 1.76436e-11 Force max component initial, final = 1.76044 1.32349e-11 Final line search alpha, max atom move = 1 1.32349e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3667 | 0.3667 | 0.3667 | 0.0 | 82.18 Neigh | 0.0055487 | 0.0055487 | 0.0055487 | 0.0 | 1.24 Comm | 0.017868 | 0.017868 | 0.017868 | 0.0 | 4.00 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.04 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.18 Other | | 0.05516 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 1515305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515305 -407.30177 -407.30177 -767.52377 -2031.8302 -339.19417 68.453037 -407.30177 0 1515400 -407.30292 -407.30292 -2.7831246 -0.48076404 4.9925868 -12.861196 -407.30292 0 1515500 -407.30292 -407.30292 2.3312908 5.8342404 2.4221965 -1.2625645 -407.30292 0 1515600 -407.30292 -407.30292 0.84216284 0.64549078 0.88087456 1.0001232 -407.30292 0 1515700 -407.30292 -407.30292 -0.0028337785 -0.02199955 -0.075546383 0.089044598 -407.30292 0 1515800 -407.30292 -407.30292 -0.00049131234 -0.00023577467 -0.00053639799 -0.00070176436 -407.30292 0 1515900 -407.30292 -407.30292 -7.5592863e-08 -9.2976129e-07 7.5567965e-07 -5.2696946e-08 -407.30292 0 1516000 -407.30292 -407.30292 -7.1696545e-09 -6.0277333e-09 5.7508101e-10 -1.6056311e-08 -407.30292 0 1516031 -407.30292 -407.30292 3.861962e-08 3.0781044e-08 1.0112459e-07 -1.6046778e-08 -407.30292 0 Loop time of 0.308041 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.301766049 -407.302922153 -407.302922153 Force two-norm initial, final = 1.76943 9.18826e-11 Force max component initial, final = 1.74312 8.66871e-11 Final line search alpha, max atom move = 1 8.66871e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24714 | 0.24714 | 0.24714 | 0.0 | 80.23 Neigh | 0.010409 | 0.010409 | 0.010409 | 0.0 | 3.38 Comm | 0.01262 | 0.01262 | 0.01262 | 0.0 | 4.10 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.17 Other | | 0.03724 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516031 -407.16864 -407.16864 -444.46445 -1475.5805 -263.1587 405.34581 -407.16864 0 1516100 -407.17012 -407.17012 30.825087 61.862101 40.161543 -9.5483836 -407.17012 0 1516200 -407.17015 -407.17015 -3.6022594 0.32000744 -12.695368 1.5685819 -407.17015 0 1516300 -407.17015 -407.17015 0.25629245 0.26984966 0.21894248 0.28008522 -407.17015 0 1516400 -407.17015 -407.17015 0.0023198281 0.012318354 -0.0015183547 -0.0038405149 -407.17015 0 1516437 -407.17015 -407.17015 -0.0014775031 0.025363485 -0.0089286279 -0.020867367 -407.17015 0 Loop time of 0.179349 on 1 procs for 406 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.168641415 -407.1701492 -407.1701492 Force two-norm initial, final = 1.33807 3.7851e-05 Force max component initial, final = 1.26524 2.17596e-05 Final line search alpha, max atom move = 1 2.17596e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13842 | 0.13842 | 0.13842 | 0.0 | 77.18 Neigh | 0.012486 | 0.012486 | 0.012486 | 0.0 | 6.96 Comm | 0.0075762 | 0.0075762 | 0.0075762 | 0.0 | 4.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.15 Other | | 0.02054 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9344 Ave neighs/atom = 80.5517 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516437 -407.04883 -407.04883 -157.74452 -974.00118 -177.3688 678.13642 -407.04883 0 1516500 -407.05117 -407.05117 3.4970434 3.3182581 -9.6292697 16.802142 -407.05117 0 1516600 -407.05123 -407.05123 -0.49774292 0.26681531 -1.3000303 -0.46001373 -407.05123 0 1516700 -407.05123 -407.05123 -0.54763706 -0.44396529 -0.3018106 -0.8971353 -407.05123 0 1516800 -407.05123 -407.05123 -0.068938105 -1.2527463 0.15455523 0.89137672 -407.05123 0 1516900 -407.05123 -407.05123 -0.015080252 0.0096939301 -0.045456917 -0.0094777691 -407.05123 0 1517000 -407.05123 -407.05123 -0.0018697409 -0.0019688485 -0.0015776018 -0.0020627725 -407.05123 0 1517041 -407.05123 -407.05123 0.011823976 0.016231602 0.0083136736 0.010926653 -407.05123 0 Loop time of 0.267149 on 1 procs for 604 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.048830697 -407.051228626 -407.051228626 Force two-norm initial, final = 1.04658 1.84448e-05 Force max component initial, final = 0.834941 1.3921e-05 Final line search alpha, max atom move = 1 1.3921e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21068 | 0.21068 | 0.21068 | 0.0 | 78.86 Neigh | 0.01473 | 0.01473 | 0.01473 | 0.0 | 5.51 Comm | 0.010735 | 0.010735 | 0.010735 | 0.0 | 4.02 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.16 Other | | 0.0305 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 59 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517041 -406.94915 -406.94915 37.80389 -610.3928 -99.59909 823.40356 -406.94915 0 1517100 -406.95209 -406.95209 10.310209 19.02925 -0.17913409 12.08051 -406.95209 0 1517200 -406.95219 -406.95219 -13.026582 -30.305499 2.2081574 -10.982404 -406.95219 0 1517300 -406.9522 -406.9522 0.04825279 -0.032317809 0.32526278 -0.1481866 -406.9522 0 1517400 -406.9522 -406.9522 -0.019564716 0.0050302024 -0.038269889 -0.025454461 -406.9522 0 1517500 -406.9522 -406.9522 -0.041852922 -0.082786782 -0.015224806 -0.027547177 -406.9522 0 1517600 -406.9522 -406.9522 -0.055099852 -0.048324696 0.0031533167 -0.12012818 -406.9522 0 1517700 -406.9522 -406.9522 -0.076144143 -0.16995076 -0.069572324 0.011090652 -406.9522 0 1517800 -406.9522 -406.9522 -0.016864838 -0.088070857 -0.23433854 0.27181489 -406.9522 0 1517900 -406.9522 -406.9522 5.6127567e-05 0.00075129887 0.00012337041 -0.00070628658 -406.9522 0 1518000 -406.9522 -406.9522 6.2084377e-07 8.4341169e-07 -8.7944656e-07 1.8985662e-06 -406.9522 0 1518014 -406.9522 -406.9522 -1.5080213e-06 -1.5914352e-06 -1.7419618e-06 -1.1906669e-06 -406.9522 0 Loop time of 0.419138 on 1 procs for 973 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.949148703 -406.952199477 -406.952199477 Force two-norm initial, final = 0.910303 2.3419e-09 Force max component initial, final = 0.705823 1.49328e-09 Final line search alpha, max atom move = 1 1.49328e-09 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33534 | 0.33534 | 0.33534 | 0.0 | 80.01 Neigh | 0.016705 | 0.016705 | 0.016705 | 0.0 | 3.99 Comm | 0.016912 | 0.016912 | 0.016912 | 0.0 | 4.03 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.04 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.17 Other | | 0.04931 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518014 -406.87217 -406.87217 142.73713 -363.73986 -42.287412 834.23865 -406.87217 0 1518100 -406.87505 -406.87505 -10.078651 10.536738 -21.737069 -19.035621 -406.87505 0 1518200 -406.8751 -406.8751 -6.3577103 -10.158786 -3.9379463 -4.9763986 -406.8751 0 1518300 -406.87511 -406.87511 0.063838828 0.010844601 0.36124449 -0.18057261 -406.87511 0 1518400 -406.87511 -406.87511 -0.015540995 0.0030481381 0.0081066819 -0.057777804 -406.87511 0 1518500 -406.87511 -406.87511 -0.017641093 -0.012204204 -0.013838995 -0.026880082 -406.87511 0 1518600 -406.87511 -406.87511 -0.0087496359 0.0012315632 0.00084291207 -0.028323383 -406.87511 0 1518700 -406.87511 -406.87511 -0.00036618361 -0.00043466752 0.00054244104 -0.0012063243 -406.87511 0 1518800 -406.87511 -406.87511 6.182806e-06 5.7906851e-06 5.3373562e-06 7.4203766e-06 -406.87511 0 1518900 -406.87511 -406.87511 9.2679874e-09 1.189639e-08 2.2891953e-09 1.3618377e-08 -406.87511 0 1519000 -406.87511 -406.87511 -3.1987445e-08 -1.4744726e-08 -3.0827649e-08 -5.038996e-08 -406.87511 0 1519059 -406.87511 -406.87511 -3.1526816e-09 -4.682748e-09 -3.4007443e-09 -1.3745526e-09 -406.87511 0 Loop time of 0.465197 on 1 procs for 1045 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.872166322 -406.875106731 -406.875106731 Force two-norm initial, final = 0.811742 5.3474e-12 Force max component initial, final = 0.715202 4.01614e-12 Final line search alpha, max atom move = 1 4.01614e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36747 | 0.36747 | 0.36747 | 0.0 | 78.99 Neigh | 0.024024 | 0.024024 | 0.024024 | 0.0 | 5.16 Comm | 0.01893 | 0.01893 | 0.01893 | 0.0 | 4.07 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.17 Other | | 0.05386 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519059 -406.81613 -406.81613 184.57163 -182.40155 -7.5515873 743.66803 -406.81613 0 1519100 -406.8183 -406.8183 -3.9418832 0.69290096 0.30581499 -12.824366 -406.8183 0 1519200 -406.81841 -406.81841 -9.6732674 -16.822233 -3.9688071 -8.2287618 -406.81841 0 1519300 -406.81841 -406.81841 -0.34735213 -0.28137052 0.17232288 -0.93300875 -406.81841 0 1519400 -406.81841 -406.81841 -0.23372846 -0.18494358 -0.2383033 -0.27793851 -406.81841 0 1519500 -406.81841 -406.81841 0.028696709 -0.042081898 0.052177191 0.075994834 -406.81841 0 1519600 -406.81841 -406.81841 0.018349652 0.017656755 0.033597884 0.0037943172 -406.81841 0 1519700 -406.81841 -406.81841 0.0032747272 0.00312008 0.0053682738 0.0013358278 -406.81841 0 1519800 -406.81841 -406.81841 -3.7609023e-06 -0.00012441936 0.00012633098 -1.3194331e-05 -406.81841 0 1519828 -406.81841 -406.81841 7.7889463e-07 1.3122628e-06 1.3940425e-06 -3.696214e-07 -406.81841 0 Loop time of 0.360671 on 1 procs for 769 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.816132955 -406.818411493 -406.818411493 Force two-norm initial, final = 0.685422 1.96529e-09 Force max component initial, final = 0.637677 1.19556e-09 Final line search alpha, max atom move = 1 1.19556e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27826 | 0.27826 | 0.27826 | 0.0 | 77.15 Neigh | 0.025669 | 0.025669 | 0.025669 | 0.0 | 7.12 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 4.13 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.18 Other | | 0.0411 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 104 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519828 -406.77781 -406.77781 172.04318 -75.686794 8.7481015 583.06823 -406.77781 0 1519900 -406.77917 -406.77917 -0.84658275 15.875566 -16.331415 -2.0838994 -406.77917 0 1520000 -406.77921 -406.77921 -6.0037726 -7.6641143 -2.858857 -7.4883465 -406.77921 0 1520100 -406.77921 -406.77921 0.92193333 0.8436524 0.52455039 1.3975972 -406.77921 0 1520200 -406.77921 -406.77921 -0.31409993 -0.10669762 -0.15716203 -0.67844014 -406.77921 0 1520300 -406.77921 -406.77921 0.0045505963 0.0084101986 -0.014124769 0.01936636 -406.77921 0 1520400 -406.77921 -406.77921 0.0018385354 0.00059659216 0.0040809854 0.00083802857 -406.77921 0 1520500 -406.77921 -406.77921 0.0009733226 0.0003619909 -0.00048332162 0.0030412985 -406.77921 0 1520600 -406.77921 -406.77921 1.816094e-06 -5.1298769e-06 9.306991e-06 1.271168e-06 -406.77921 0 1520694 -406.77921 -406.77921 -9.9146303e-08 -5.0256044e-08 -2.0245674e-07 -4.4726128e-08 -406.77921 0 Loop time of 0.379134 on 1 procs for 866 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.77781332 -406.779213836 -406.779213836 Force two-norm initial, final = 0.527507 1.83454e-10 Force max component initial, final = 0.500068 1.73664e-10 Final line search alpha, max atom move = 1 1.73664e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30316 | 0.30316 | 0.30316 | 0.0 | 79.96 Neigh | 0.015676 | 0.015676 | 0.015676 | 0.0 | 4.13 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 4.03 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.04 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.16 Other | | 0.04425 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520694 -406.75469 -406.75469 121.70891 -27.011193 11.513811 380.62411 -406.75469 0 1520700 -406.75512 -406.75512 152.00539 3.3979295 -14.507493 467.12572 -406.75512 0 1520800 -406.75533 -406.75533 1.069017 0.75848943 0.72071127 1.7278504 -406.75533 0 1520900 -406.75533 -406.75533 -0.88672506 -0.7249502 -1.3703948 -0.56483015 -406.75533 0 1521000 -406.75533 -406.75533 0.19319717 0.14483173 0.50393366 -0.069173873 -406.75533 0 1521100 -406.75533 -406.75533 0.0034014854 0.014751208 -0.0049759706 0.00042921854 -406.75533 0 1521200 -406.75533 -406.75533 -0.0027727846 -0.0024432944 -0.0012477361 -0.0046273232 -406.75533 0 1521300 -406.75533 -406.75533 -0.00019108598 -0.00021206322 -0.00022595566 -0.00013523906 -406.75533 0 1521400 -406.75533 -406.75533 1.5945406e-05 2.0227171e-05 1.509626e-05 1.2512787e-05 -406.75533 0 1521500 -406.75533 -406.75533 -5.1847821e-08 -5.8148567e-08 -5.5758372e-08 -4.1636523e-08 -406.75533 0 1521600 -406.75533 -406.75533 4.0733271e-08 5.1227906e-08 3.5910131e-08 3.5061775e-08 -406.75533 0 1521700 -406.75533 -406.75533 -5.075537e-09 -7.0902542e-09 -6.4230416e-09 -1.7133154e-09 -406.75533 0 1521738 -406.75533 -406.75533 -2.301614e-08 -1.9092219e-08 -1.2380979e-08 -3.7575223e-08 -406.75533 0 Loop time of 0.448359 on 1 procs for 1044 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.754694182 -406.755330416 -406.755330416 Force two-norm initial, final = 0.343619 3.83191e-11 Force max component initial, final = 0.326499 3.22317e-11 Final line search alpha, max atom move = 1 3.22317e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35823 | 0.35823 | 0.35823 | 0.0 | 79.90 Neigh | 0.01842 | 0.01842 | 0.01842 | 0.0 | 4.11 Comm | 0.018039 | 0.018039 | 0.018039 | 0.0 | 4.02 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.17 Other | | 0.05275 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521738 -406.7456 -406.7456 50.804778 -8.507555 5.433072 155.48882 -406.7456 0 1521800 -406.74575 -406.74575 -0.85731316 2.0919582 -18.753994 14.090096 -406.74575 0 1521900 -406.74576 -406.74576 -0.63658788 10.047474 -12.954187 0.99694901 -406.74576 0 1522000 -406.74576 -406.74576 -0.11456768 -0.0086039405 -0.63951453 0.30441544 -406.74576 0 1522100 -406.74576 -406.74576 0.00075382845 -0.0072456052 -0.078509395 0.088016485 -406.74576 0 1522200 -406.74576 -406.74576 0.008627257 0.01165842 0.0012084102 0.01301494 -406.74576 0 1522300 -406.74576 -406.74576 -9.1438252e-06 -6.9191774e-06 -3.9375237e-05 1.8862938e-05 -406.74576 0 1522400 -406.74576 -406.74576 -6.528483e-07 2.8874942e-07 -9.2337735e-07 -1.323917e-06 -406.74576 0 1522500 -406.74576 -406.74576 -7.1340984e-09 4.0325796e-10 -4.4657301e-09 -1.7339823e-08 -406.74576 0 1522551 -406.74576 -406.74576 1.1869582e-09 1.0507676e-10 1.107447e-09 2.3483508e-09 -406.74576 0 Loop time of 0.33954 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.745600194 -406.745761068 -406.745761068 Force two-norm initial, final = 0.143481 4.44236e-12 Force max component initial, final = 0.133394 2.01465e-12 Final line search alpha, max atom move = 1 2.01465e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27873 | 0.27873 | 0.27873 | 0.0 | 82.09 Neigh | 0.0054061 | 0.0054061 | 0.0054061 | 0.0 | 1.59 Comm | 0.013348 | 0.013348 | 0.013348 | 0.0 | 3.93 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.17 Other | | 0.04135 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 1522551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522551 -406.75018 -406.75018 -23.724917 3.6022243 -2.5779452 -72.19903 -406.75018 0 1522600 -406.75026 -406.75026 13.591298 6.4906208 17.000596 17.282678 -406.75026 0 1522700 -406.75026 -406.75026 -1.1321726 1.6880018 1.138388 -6.2229076 -406.75026 0 1522800 -406.75026 -406.75026 0.0013233973 -0.36784451 -0.047523167 0.41933787 -406.75026 0 1522900 -406.75026 -406.75026 0.29492876 0.24895587 0.42299827 0.21283215 -406.75026 0 1522969 -406.75026 -406.75026 -0.044431766 -0.024989604 -0.07369213 -0.034613563 -406.75026 0 Loop time of 0.186132 on 1 procs for 418 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.750177916 -406.750262959 -406.750262959 Force two-norm initial, final = 0.0725264 7.90633e-05 Force max component initial, final = 0.0619428 6.32225e-05 Final line search alpha, max atom move = 1 6.32225e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14864 | 0.14864 | 0.14864 | 0.0 | 79.86 Neigh | 0.0079217 | 0.0079217 | 0.0079217 | 0.0 | 4.26 Comm | 0.0074296 | 0.0074296 | 0.0074296 | 0.0 | 3.99 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.17 Other | | 0.02177 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1522969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522969 -406.76852 -406.76852 -96.251827 16.536007 -9.9895805 -295.30191 -406.76852 0 1523000 -406.76891 -406.76891 -56.375555 -52.190378 -50.294029 -66.642258 -406.76891 0 1523100 -406.76893 -406.76893 8.043979 9.4462263 14.567943 0.11776783 -406.76893 0 1523200 -406.76894 -406.76894 0.27611043 0.70136969 -0.65941985 0.78638145 -406.76894 0 1523300 -406.76894 -406.76894 -0.117194 0.14732403 -0.49747117 -0.0014348502 -406.76894 0 1523400 -406.76894 -406.76894 0.1108337 0.050127544 0.23236481 0.050008749 -406.76894 0 1523500 -406.76894 -406.76894 0.0043264779 -0.0093048967 -0.0052200766 0.027504407 -406.76894 0 1523600 -406.76894 -406.76894 0.00046304589 0.0021831921 -0.00028112983 -0.00051292455 -406.76894 0 1523692 -406.76894 -406.76894 4.9673472e-05 6.4737426e-05 2.5430949e-05 5.885204e-05 -406.76894 0 Loop time of 0.316127 on 1 procs for 723 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.76851887 -406.768937081 -406.768937081 Force two-norm initial, final = 0.267029 1.17889e-07 Force max component initial, final = 0.253347 5.55338e-08 Final line search alpha, max atom move = 1 5.55338e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24962 | 0.24962 | 0.24962 | 0.0 | 78.96 Neigh | 0.016732 | 0.016732 | 0.016732 | 0.0 | 5.29 Comm | 0.012839 | 0.012839 | 0.012839 | 0.0 | 4.06 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.17 Other | | 0.03631 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523692 -406.80139 -406.80139 -149.7081 53.925116 -9.3694156 -493.68 -406.80139 0 1523700 -406.80218 -406.80218 22.101568 5.9552197 8.2020017 52.147481 -406.80218 0 1523800 -406.80245 -406.80245 8.9060647 19.492051 13.129263 -5.90312 -406.80245 0 1523900 -406.80245 -406.80245 -3.7731232 -5.1997169 -0.079932876 -6.0397199 -406.80245 0 1524000 -406.80245 -406.80245 -0.41875463 -1.9653994 0.45320338 0.2559321 -406.80245 0 1524100 -406.80245 -406.80245 -0.47508866 -0.76467245 -0.21040853 -0.45018501 -406.80245 0 1524200 -406.80245 -406.80245 0.045076493 0.0098398301 0.019513755 0.10587589 -406.80245 0 1524241 -406.80245 -406.80245 -0.03476608 -0.04431528 -0.032739199 -0.02724376 -406.80245 0 Loop time of 0.263152 on 1 procs for 549 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.80139319 -406.802454457 -406.802454457 Force two-norm initial, final = 0.445667 5.29421e-05 Force max component initial, final = 0.423499 3.80082e-05 Final line search alpha, max atom move = 1 3.80082e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20638 | 0.20638 | 0.20638 | 0.0 | 78.43 Neigh | 0.014828 | 0.014828 | 0.014828 | 0.0 | 5.63 Comm | 0.010664 | 0.010664 | 0.010664 | 0.0 | 4.05 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.17 Other | | 0.03073 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524241 -406.85067 -406.85067 -165.62105 145.64333 4.7556044 -647.2621 -406.85067 0 1524300 -406.85246 -406.85246 -10.302354 9.934632 -17.89923 -22.942463 -406.85246 0 1524400 -406.85252 -406.85252 0.34278127 0.84311244 0.12453034 0.06070104 -406.85252 0 1524500 -406.85252 -406.85252 -1.5064905 -5.9655449 1.0371238 0.40894956 -406.85252 0 1524600 -406.85252 -406.85252 0.0038088098 0.034814289 -0.026992705 0.0036048454 -406.85252 0 1524700 -406.85252 -406.85252 -0.0021460621 -0.0027917815 -0.0026542054 -0.00099219923 -406.85252 0 1524767 -406.85252 -406.85252 4.3199601e-07 -1.1682174e-05 1.9122652e-05 -6.1444898e-06 -406.85252 0 Loop time of 0.241228 on 1 procs for 526 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.850672589 -406.852521705 -406.852521705 Force two-norm initial, final = 0.59381 2.41942e-08 Force max component initial, final = 0.555161 1.63989e-08 Final line search alpha, max atom move = 1 1.63989e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18553 | 0.18553 | 0.18553 | 0.0 | 76.91 Neigh | 0.01791 | 0.01791 | 0.01791 | 0.0 | 7.42 Comm | 0.010007 | 0.010007 | 0.010007 | 0.0 | 4.15 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.16 Other | | 0.0273 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524767 -406.91942 -406.91942 -140.80628 300.2586 31.395912 -754.07334 -406.91942 0 1524800 -406.92185 -406.92185 18.013863 -25.414709 8.2237565 71.232541 -406.92185 0 1524900 -406.92201 -406.92201 -9.8302556 1.4606916 -12.876334 -18.075125 -406.92201 0 1525000 -406.92202 -406.92202 1.5940176 2.0327444 0.90865004 1.8406583 -406.92202 0 1525100 -406.92202 -406.92202 -0.022872459 -0.80009428 0.36081321 0.3706637 -406.92202 0 1525200 -406.92202 -406.92202 0.25708584 -0.38811939 0.07622535 1.0831515 -406.92202 0 1525300 -406.92202 -406.92202 0.36508279 0.11205972 0.49206333 0.49112534 -406.92202 0 1525400 -406.92202 -406.92202 0.56760276 0.75695159 0.64506853 0.30078817 -406.92202 0 1525500 -406.92202 -406.92202 0.027481417 -0.068994097 0.32371178 -0.17227343 -406.92202 0 1525600 -406.92202 -406.92202 0.024622806 0.020098871 0.066524911 -0.012755364 -406.92202 0 1525700 -406.92202 -406.92202 0.015448109 -0.0023666408 0.023543731 0.025167237 -406.92202 0 1525800 -406.92202 -406.92202 0.02381619 0.010421526 0.038299565 0.022727478 -406.92202 0 1525844 -406.92202 -406.92202 -0.00033234689 -0.013564395 0.0099401744 0.0026271804 -406.92202 0 Loop time of 0.459026 on 1 procs for 1077 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.919419045 -406.922016989 -406.922016989 Force two-norm initial, final = 0.724122 1.51233e-05 Force max component initial, final = 0.646648 1.16278e-05 Final line search alpha, max atom move = 1 1.16278e-05 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37166 | 0.37166 | 0.37166 | 0.0 | 80.97 Neigh | 0.014056 | 0.014056 | 0.014056 | 0.0 | 3.06 Comm | 0.018211 | 0.018211 | 0.018211 | 0.0 | 3.97 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.18 Other | | 0.05415 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525844 -407.01022 -407.01022 -66.122837 518.94775 75.076068 -792.39232 -407.01022 0 1525900 -407.01309 -407.01309 -124.36435 -111.32902 -95.362194 -166.40185 -407.01309 0 1526000 -407.01319 -407.01319 -1.0496439 -2.3613567 1.0209697 -1.8085448 -407.01319 0 1526100 -407.01319 -407.01319 0.21681176 -0.076160783 0.74300352 -0.016407447 -407.01319 0 1526200 -407.01319 -407.01319 0.18203085 0.4897794 0.68999624 -0.6336831 -407.01319 0 1526300 -407.01319 -407.01319 -0.010442963 0.052998453 -0.068829691 -0.01549765 -407.01319 0 1526400 -407.01319 -407.01319 0.028053246 0.115441 0.0071309276 -0.038412191 -407.01319 0 1526500 -407.01319 -407.01319 -0.0005752226 0.0064610948 0.0032425376 -0.0114293 -407.01319 0 1526600 -407.01319 -407.01319 0.0018557427 0.0020203244 0.0018473425 0.0016995613 -407.01319 0 1526700 -407.01319 -407.01319 2.8857398e-06 2.0682975e-06 1.6128756e-06 4.9760463e-06 -407.01319 0 1526790 -407.01319 -407.01319 -1.4246646e-08 -7.2079314e-08 -1.0477091e-08 3.9816468e-08 -407.01319 0 Loop time of 0.420701 on 1 procs for 946 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.010218703 -407.013192916 -407.013192916 Force two-norm initial, final = 0.841024 7.24217e-11 Force max component initial, final = 0.679371 6.17714e-11 Final line search alpha, max atom move = 1 6.17714e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33565 | 0.33565 | 0.33565 | 0.0 | 79.78 Neigh | 0.018686 | 0.018686 | 0.018686 | 0.0 | 4.44 Comm | 0.016807 | 0.016807 | 0.016807 | 0.0 | 4.00 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.16 Other | | 0.04875 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526790 -407.123 -407.123 75.047518 813.71335 143.37011 -731.94091 -407.123 0 1526800 -407.12504 -407.12504 129.81765 93.189035 150.46691 145.79701 -407.12504 0 1526900 -407.12567 -407.12567 -1.2196469 2.088694 -4.0390549 -1.7085798 -407.12567 0 1527000 -407.12569 -407.12569 0.1360209 0.46486583 -0.20875644 0.1519533 -407.12569 0 1527100 -407.12569 -407.12569 -0.72814993 -0.67619836 -0.91360451 -0.59464694 -407.12569 0 1527200 -407.12569 -407.12569 -0.045732708 0.60534298 0.076988227 -0.81952933 -407.12569 0 1527292 -407.12569 -407.12569 -0.0059174612 -0.0031109602 -0.0072449643 -0.0073964591 -407.12569 0 Loop time of 0.217519 on 1 procs for 502 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.123004499 -407.125690887 -407.125690887 Force two-norm initial, final = 0.966103 1.03528e-05 Force max component initial, final = 0.697538 6.34265e-06 Final line search alpha, max atom move = 1 6.34265e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16934 | 0.16934 | 0.16934 | 0.0 | 77.85 Neigh | 0.013552 | 0.013552 | 0.013552 | 0.0 | 6.23 Comm | 0.0089831 | 0.0089831 | 0.0089831 | 0.0 | 4.13 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.17 Other | | 0.02521 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9350 Ave neighs/atom = 80.6034 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527292 -407.25298 -407.25298 313.22703 1266.1819 227.06463 -553.56541 -407.25298 0 1527300 -407.25441 -407.25441 -142.31439 28.873259 -473.30397 17.487541 -407.25441 0 1527400 -407.25487 -407.25487 -3.4386133 -6.9273626 -0.99562236 -2.3928548 -407.25487 0 1527500 -407.25489 -407.25489 1.7324385 8.109743 -10.290795 7.3783677 -407.25489 0 1527600 -407.25489 -407.25489 -1.4247097 -2.5005649 -0.53452655 -1.2390378 -407.25489 0 1527700 -407.25489 -407.25489 0.16665075 0.48591743 0.54136057 -0.52732576 -407.25489 0 1527786 -407.25489 -407.25489 -0.00097724194 -0.038048241 0.016455502 0.018661013 -407.25489 0 Loop time of 0.216015 on 1 procs for 494 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.252977873 -407.254891368 -407.254891368 Force two-norm initial, final = 1.21005 5.13758e-05 Force max component initial, final = 1.08535 3.25965e-05 Final line search alpha, max atom move = 1 3.25965e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16786 | 0.16786 | 0.16786 | 0.0 | 77.71 Neigh | 0.013646 | 0.013646 | 0.013646 | 0.0 | 6.32 Comm | 0.0090182 | 0.0090182 | 0.0090182 | 0.0 | 4.17 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.18 Other | | 0.02503 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527786 -407.39216 -407.39216 624.24985 1838.6856 312.30192 -278.23793 -407.39216 0 1527800 -407.39331 -407.39331 -138.28942 -179.56535 -163.69216 -71.610748 -407.39331 0 1527900 -407.39343 -407.39343 2.477263 2.0115451 2.9451642 2.4750798 -407.39343 0 1528000 -407.39345 -407.39345 0.78006646 0.69166025 1.5530526 0.095486523 -407.39345 0 1528100 -407.39345 -407.39345 0.50130704 0.55670568 0.34540878 0.60180666 -407.39345 0 1528200 -407.39345 -407.39345 0.0010949136 0.0075720539 0.0010951146 -0.0053824278 -407.39345 0 1528300 -407.39345 -407.39345 -0.00018454036 -0.00025919928 -0.00059321049 0.0002987887 -407.39345 0 1528400 -407.39345 -407.39345 -6.6922184e-06 0.00030999795 -0.00063805774 0.00030798313 -407.39345 0 1528493 -407.39345 -407.39345 -5.1023792e-07 5.6990795e-06 -5.4029168e-06 -1.8268764e-06 -407.39345 0 Loop time of 0.320875 on 1 procs for 707 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.392159144 -407.393446463 -407.393446463 Force two-norm initial, final = 1.61894 2.04653e-08 Force max component initial, final = 1.57633 4.88292e-09 Final line search alpha, max atom move = 1 4.88292e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24647 | 0.24647 | 0.24647 | 0.0 | 76.81 Neigh | 0.022345 | 0.022345 | 0.022345 | 0.0 | 6.96 Comm | 0.013705 | 0.013705 | 0.013705 | 0.0 | 4.27 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.03 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.17 Other | | 0.0377 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 Neighbor list builds = 90 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528493 -407.53314 -407.53314 833.1042 2189.8564 360.68305 -51.226847 -407.53314 0 1528500 -407.53424 -407.53424 59.70939 -38.688618 77.286601 140.53019 -407.53424 0 1528600 -407.53428 -407.53428 -0.67779809 -0.991841 -0.53988086 -0.50167242 -407.53428 0 1528700 -407.53428 -407.53428 0.65417985 -0.10595946 1.335785 0.732714 -407.53428 0 1528800 -407.53428 -407.53428 0.14338949 -0.31417647 0.41049236 0.33385257 -407.53428 0 1528856 -407.53428 -407.53428 -0.0027094384 -0.0082117977 0.012933617 -0.012850134 -407.53428 0 Loop time of 0.159708 on 1 procs for 363 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.533135135 -407.5342823 -407.5342823 Force two-norm initial, final = 1.90419 3.02723e-05 Force max component initial, final = 1.87815 1.11021e-05 Final line search alpha, max atom move = 1 1.11021e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12733 | 0.12733 | 0.12733 | 0.0 | 79.72 Neigh | 0.0068347 | 0.0068347 | 0.0068347 | 0.0 | 4.28 Comm | 0.0064516 | 0.0064516 | 0.0064516 | 0.0 | 4.04 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.04 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.17 Other | | 0.01877 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1528856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528856 -407.66796 -407.66796 436.58158 1331.1245 288.4426 -309.82232 -407.66796 0 1528900 -407.66953 -407.66953 -5.1057968 -25.032156 21.813582 -12.098817 -407.66953 0 1529000 -407.6696 -407.6696 -0.79437736 0.13118164 0.55725579 -3.0715695 -407.6696 0 1529100 -407.66962 -407.66962 -11.729132 -10.113061 -6.3933394 -18.680995 -407.66962 0 1529200 -407.66962 -407.66962 0.47345936 -0.028194817 1.2069528 0.24162015 -407.66962 0 1529300 -407.66962 -407.66962 -0.0079950829 -0.029858428 0.00030067428 0.0055725047 -407.66962 0 1529400 -407.66962 -407.66962 0.00044397964 0.00059553217 0.00044928251 0.00028712423 -407.66962 0 1529500 -407.66962 -407.66962 -5.960607e-06 3.1323063e-06 -5.595933e-06 -1.5418194e-05 -407.66962 0 1529599 -407.66962 -407.66962 -2.0379615e-06 -2.9634481e-06 -1.4049898e-06 -1.7454466e-06 -407.66962 0 Loop time of 0.335827 on 1 procs for 743 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.667956991 -407.669623902 -407.669623902 Force two-norm initial, final = 1.20577 3.19154e-09 Force max component initial, final = 1.14231 2.54189e-09 Final line search alpha, max atom move = 1 2.54189e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26013 | 0.26013 | 0.26013 | 0.0 | 77.46 Neigh | 0.02329 | 0.02329 | 0.02329 | 0.0 | 6.94 Comm | 0.013812 | 0.013812 | 0.013812 | 0.0 | 4.11 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.16 Other | | 0.03794 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 93 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529599 -407.78902 -407.78902 -478.49382 -588.49767 149.29525 -996.27903 -407.78902 0 1529600 -407.78924 -407.78924 212.73727 101.87514 532.09907 4.2375928 -407.78924 0 1529700 -407.79503 -407.79503 -2.2590156 -9.8811051 10.495061 -7.3910028 -407.79503 0 1529800 -407.79512 -407.79512 6.9969907 -0.63039932 9.8916041 11.729767 -407.79512 0 1529900 -407.79514 -407.79514 -1.8239665 -1.574434 -4.6067519 0.70928635 -407.79514 0 1530000 -407.79514 -407.79514 -0.3619199 -0.31421363 -0.29238543 -0.47916065 -407.79514 0 1530100 -407.79514 -407.79514 -0.27599538 -0.20035143 -0.34040471 -0.28723001 -407.79514 0 1530200 -407.79514 -407.79514 0.0482564 -0.012345109 -0.33560278 0.49271709 -407.79514 0 1530300 -407.79514 -407.79514 0.0069028032 -0.094337951 -0.031510709 0.14655707 -407.79514 0 1530400 -407.79514 -407.79514 0.00010734204 -0.0034655772 0.0023788392 0.0014087641 -407.79514 0 1530500 -407.79514 -407.79514 -0.00085039548 0.0033098542 -0.0034014747 -0.0024595659 -407.79514 0 1530600 -407.79514 -407.79514 -0.0010305473 -0.0012003394 -0.00096618036 -0.00092512215 -407.79514 0 1530700 -407.79514 -407.79514 -9.820611e-06 -1.0644038e-05 -9.8028712e-06 -9.0149234e-06 -407.79514 0 1530724 -407.79514 -407.79514 8.7721366e-09 6.8170631e-09 2.2272963e-08 -2.7736163e-09 -407.79514 0 Loop time of 0.49943 on 1 procs for 1125 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.789016783 -407.795140284 -407.795140284 Force two-norm initial, final = 1.04512 3.56302e-10 Force max component initial, final = 0.855216 1.04368e-10 Final line search alpha, max atom move = 1 1.04368e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38612 | 0.38612 | 0.38612 | 0.0 | 77.31 Neigh | 0.034977 | 0.034977 | 0.034977 | 0.0 | 7.00 Comm | 0.020746 | 0.020746 | 0.020746 | 0.0 | 4.15 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.16 Other | | 0.05665 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 142 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530724 -407.89832 -407.89832 -1034.4247 -1832.9755 96.595668 -1366.8943 -407.89832 0 1530800 -407.90818 -407.90818 102.27763 51.26897 130.31765 125.24627 -407.90818 0 1530900 -407.90841 -407.90841 -6.7331605 2.547605 -5.4732586 -17.273828 -407.90841 0 1531000 -407.90841 -407.90841 0.84901873 2.0098836 0.94402029 -0.40684769 -407.90841 0 1531100 -407.90842 -407.90842 0.10501706 0.2632248 0.0052084575 0.046617923 -407.90842 0 1531200 -407.90842 -407.90842 0.045193584 0.051812908 0.042294644 0.041473199 -407.90842 0 1531300 -407.90842 -407.90842 0.0067573362 0.015471513 -0.0045716636 0.0093721593 -407.90842 0 1531319 -407.90842 -407.90842 -0.019795017 -0.0063360341 -0.040829749 -0.012219267 -407.90842 0 Loop time of 0.272152 on 1 procs for 595 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.898316974 -407.9084151 -407.9084151 Force two-norm initial, final = 2.00003 3.94794e-05 Force max component initial, final = 1.57289 3.4994e-05 Final line search alpha, max atom move = 1 3.4994e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20471 | 0.20471 | 0.20471 | 0.0 | 75.22 Neigh | 0.024882 | 0.024882 | 0.024882 | 0.0 | 9.14 Comm | 0.011575 | 0.011575 | 0.011575 | 0.0 | 4.25 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.15 Other | | 0.03051 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 100 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531319 -407.99218 -407.99218 -946.59413 -1825.1307 165.96304 -1180.6147 -407.99218 0 1531400 -407.99988 -407.99988 -8.681465 10.801926 -159.29298 122.44666 -407.99988 0 1531500 -408.00001 -408.00001 -0.1268803 -0.8774536 0.8031417 -0.30632899 -408.00001 0 1531600 -408.00001 -408.00001 -0.50487202 -0.029916323 -0.85305015 -0.63164959 -408.00001 0 1531700 -408.00001 -408.00001 0.10331746 -0.026055347 0.65164425 -0.31563653 -408.00001 0 1531800 -408.00001 -408.00001 -0.021562841 -0.019321378 -0.039419497 -0.0059476492 -408.00001 0 1531900 -408.00001 -408.00001 0.00035486445 0.00038224815 -0.0020874264 0.0027697716 -408.00001 0 1531962 -408.00001 -408.00001 0.00013376427 0.00035201247 -0.00054390645 0.00059318679 -408.00001 0 Loop time of 0.283564 on 1 procs for 643 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.99218074 -408.000009524 -408.000009524 Force two-norm initial, final = 1.89904 7.68759e-07 Force max component initial, final = 1.56505 5.0851e-07 Final line search alpha, max atom move = 1 5.0851e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2197 | 0.2197 | 0.2197 | 0.0 | 77.48 Neigh | 0.018341 | 0.018341 | 0.018341 | 0.0 | 6.47 Comm | 0.011889 | 0.011889 | 0.011889 | 0.0 | 4.19 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.03 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.17 Other | | 0.03306 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 76 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 : 1531962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531962 -408.0561 -408.0561 -660.13964 -1435.3898 279.04768 -824.07684 -408.0561 0 1532000 -408.05994 -408.05994 32.755971 71.774037 0.22747012 26.266406 -408.05994 0 1532100 -408.0602 -408.0602 -20.59268 -51.020499 -4.6402483 -6.1172928 -408.0602 0 1532200 -408.0602 -408.0602 0.39999219 0.34510859 0.50016926 0.35469873 -408.0602 0 1532300 -408.06021 -408.06021 0.24480748 0.28759521 0.25754287 0.18928436 -408.06021 0 1532400 -408.06021 -408.06021 -0.089367973 -0.043174017 -0.032831281 -0.19209862 -408.06021 0 1532435 -408.06021 -408.06021 -0.009914887 -0.0091165309 -0.0090761835 -0.011551946 -408.06021 0 Loop time of 0.233078 on 1 procs for 473 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.056103301 -408.06020571 -408.06020571 Force two-norm initial, final = 1.45794 1.63598e-05 Force max component initial, final = 1.23009 9.89775e-06 Final line search alpha, max atom move = 1 9.89775e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17728 | 0.17728 | 0.17728 | 0.0 | 76.06 Neigh | 0.017343 | 0.017343 | 0.017343 | 0.0 | 7.44 Comm | 0.009974 | 0.009974 | 0.009974 | 0.0 | 4.28 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.17 Other | | 0.02801 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532435 -408.0862 -408.0862 -290.57276 -913.86949 413.61436 -371.46314 -408.0862 0 1532500 -408.08754 -408.08754 -11.254256 -0.92626015 -31.603261 -1.2332472 -408.08754 0 1532600 -408.08757 -408.08757 -7.2383349 0.97718586 -6.6585992 -16.033592 -408.08757 0 1532700 -408.08758 -408.08758 4.1891002 11.011542 1.4023738 0.15338509 -408.08758 0 1532800 -408.08758 -408.08758 -0.0056626542 -0.0096500373 0.045032444 -0.052370369 -408.08758 0 Loop time of 0.166181 on 1 procs for 365 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.086198601 -408.087577502 -408.087577502 Force two-norm initial, final = 0.925243 8.18929e-05 Force max component initial, final = 0.782834 4.48578e-05 Final line search alpha, max atom move = 1 4.48578e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12421 | 0.12421 | 0.12421 | 0.0 | 74.74 Neigh | 0.01597 | 0.01597 | 0.01597 | 0.0 | 9.61 Comm | 0.007103 | 0.007103 | 0.007103 | 0.0 | 4.27 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.17 Other | | 0.01857 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532800 -408.099 -408.099 -112.94341 -50.350895 -138.15081 -150.32851 -408.099 0 1532900 -408.09911 -408.09911 1.8098304 1.5533301 1.9119805 1.9641805 -408.09911 0 1533000 -408.09911 -408.09911 0.082220144 -0.72727974 -0.39071233 1.3646525 -408.09911 0 1533100 -408.09911 -408.09911 -0.0010529396 0.01966085 -0.018177486 -0.0046421821 -408.09911 0 1533200 -408.09911 -408.09911 -0.0030001159 -0.0041514037 -0.0025722781 -0.0022766658 -408.09911 0 1533300 -408.09911 -408.09911 0.00063530314 0.00099450268 0.00025152132 0.00065988543 -408.09911 0 1533303 -408.09911 -408.09911 0.00059203617 0.00060479632 0.00047830919 0.00069300299 -408.09911 0 Loop time of 0.21405 on 1 procs for 503 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.099004199 -408.099114318 -408.099114318 Force two-norm initial, final = 0.184354 1.00948e-06 Force max component initial, final = 0.128751 5.93514e-07 Final line search alpha, max atom move = 1 5.93514e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17021 | 0.17021 | 0.17021 | 0.0 | 79.52 Neigh | 0.008642 | 0.008642 | 0.008642 | 0.0 | 4.04 Comm | 0.0088551 | 0.0088551 | 0.0088551 | 0.0 | 4.14 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.04 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.19 Other | | 0.02587 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533303 -408.09916 -408.09916 0.47505875 -483.45998 464.43523 20.449922 -408.09916 0 1533400 -408.09959 -408.09959 -0.4948966 -0.60703197 -1.186445 0.30878714 -408.09959 0 1533500 -408.0996 -408.0996 1.1120496 -0.78908865 4.1729391 -0.047701532 -408.0996 0 1533600 -408.09961 -408.09961 0.015412453 0.0067894284 -0.001942495 0.041390427 -408.09961 0 1533700 -408.09961 -408.09961 -0.00012705041 7.4603956e-06 6.6311383e-06 -0.00039524278 -408.09961 0 1533749 -408.09961 -408.09961 -1.7221181e-07 -7.9265273e-06 5.1320118e-05 -4.3910226e-05 -408.09961 0 Loop time of 0.196297 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.099157762 -408.099605786 -408.099605786 Force two-norm initial, final = 0.57795 8.97107e-08 Force max component initial, final = 0.414034 4.3934e-08 Final line search alpha, max atom move = 1 4.3934e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15391 | 0.15391 | 0.15391 | 0.0 | 78.41 Neigh | 0.010324 | 0.010324 | 0.010324 | 0.0 | 5.26 Comm | 0.0082145 | 0.0082145 | 0.0082145 | 0.0 | 4.18 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.17 Other | | 0.02347 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3045 ave 3045 max 3045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 42 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 : 1533749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533749 -408.07499 -408.07499 257.14838 -214.35757 638.52256 347.28014 -408.07499 0 1533800 -408.07566 -408.07566 4.9728436 8.1866589 1.1262078 5.6056642 -408.07566 0 1533900 -408.07568 -408.07568 1.6899256 0.55997482 1.6535939 2.856208 -408.07568 0 1534000 -408.07568 -408.07568 -1.417065 -0.15728462 -2.4428568 -1.6510536 -408.07568 0 1534100 -408.07568 -408.07568 0.0058056797 -0.00042156515 -0.0097127904 0.027551395 -408.07568 0 1534146 -408.07568 -408.07568 0.00019926792 0.0010947167 0.0014714063 -0.0019683193 -408.07568 0 Loop time of 0.165874 on 1 procs for 397 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.074993252 -408.075679977 -408.075679977 Force two-norm initial, final = 0.655565 2.43062e-06 Force max component initial, final = 0.546833 1.6858e-06 Final line search alpha, max atom move = 1 1.6858e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12819 | 0.12819 | 0.12819 | 0.0 | 77.28 Neigh | 0.01032 | 0.01032 | 0.01032 | 0.0 | 6.22 Comm | 0.0071135 | 0.0071135 | 0.0071135 | 0.0 | 4.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.17 Other | | 0.01993 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534146 -408.02862 -408.02862 447.61315 -84.645226 832.34108 595.14361 -408.02862 0 1534200 -408.03005 -408.03005 10.561239 28.625466 38.450172 -35.391922 -408.03005 0 1534300 -408.03011 -408.03011 -1.1513174 -7.1298997 5.3961774 -1.7202299 -408.03011 0 1534400 -408.03011 -408.03011 0.004526207 0.15031032 0.054806822 -0.19153853 -408.03011 0 1534500 -408.03011 -408.03011 -0.34226588 -0.31238056 -0.24086036 -0.47355671 -408.03011 0 1534600 -408.03011 -408.03011 0.00028283635 -0.00109828 -0.00011161949 0.0020584085 -408.03011 0 1534609 -408.03011 -408.03011 -0.00072744043 -0.00013120946 -0.00067933666 -0.0013717752 -408.03011 0 Loop time of 0.19954 on 1 procs for 463 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.028615389 -408.030107245 -408.030107245 Force two-norm initial, final = 0.891511 1.44496e-06 Force max component initial, final = 0.712942 1.17515e-06 Final line search alpha, max atom move = 1 1.17515e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15103 | 0.15103 | 0.15103 | 0.0 | 75.69 Neigh | 0.015786 | 0.015786 | 0.015786 | 0.0 | 7.91 Comm | 0.0086851 | 0.0086851 | 0.0086851 | 0.0 | 4.35 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.04 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.16 Other | | 0.02364 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534609 -407.96388 -407.96388 625.60756 57.426277 1018.3254 801.07104 -407.96388 0 1534700 -407.96637 -407.96637 28.259255 -5.0156943 51.157546 38.635913 -407.96637 0 1534800 -407.96638 -407.96638 3.0594624 0.96826938 5.5450415 2.6650763 -407.96638 0 1534900 -407.96639 -407.96639 -0.068631857 0.045889766 0.21591391 -0.46769925 -407.96639 0 1535000 -407.96639 -407.96639 0.0026347072 0.0022356395 0.0028482542 0.0028202279 -407.96639 0 1535100 -407.96639 -407.96639 -9.2312993e-07 -3.2990275e-06 1.3201791e-06 -7.9054142e-07 -407.96639 0 1535116 -407.96639 -407.96639 -1.6514009e-07 -4.5985516e-07 2.147263e-07 -2.5029141e-07 -407.96639 0 Loop time of 0.220204 on 1 procs for 507 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.963884913 -407.966385621 -407.966385621 Force two-norm initial, final = 1.12798 4.4899e-09 Force max component initial, final = 0.872497 1.11155e-09 Final line search alpha, max atom move = 1 1.11155e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16384 | 0.16384 | 0.16384 | 0.0 | 74.40 Neigh | 0.020297 | 0.020297 | 0.020297 | 0.0 | 9.22 Comm | 0.0097909 | 0.0097909 | 0.0097909 | 0.0 | 4.45 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.17 Other | | 0.02581 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535116 -407.88674 -407.88674 740.42727 166.15589 1133.7633 921.36265 -407.88674 0 1535200 -407.89007 -407.89007 -3.2657548 -3.3937039 0.9751625 -7.378723 -407.89007 0 1535300 -407.89011 -407.89011 -0.16902969 -1.2236174 0.62093384 0.095594458 -407.89011 0 1535400 -407.89011 -407.89011 0.1658275 0.81326741 0.10246158 -0.41824649 -407.89011 0 1535500 -407.89011 -407.89011 0.014838996 0.074031643 0.11101185 -0.14052651 -407.89011 0 1535600 -407.89011 -407.89011 -0.038684191 -0.04159028 -0.039275187 -0.035187105 -407.89011 0 1535700 -407.89011 -407.89011 -0.00016481427 -1.4808219e-05 -0.00010324737 -0.0003763872 -407.89011 0 1535800 -407.89011 -407.89011 2.7951901e-07 1.2563398e-06 7.0145688e-07 -1.1192397e-06 -407.89011 0 1535900 -407.89011 -407.89011 -5.6578124e-09 -5.3101436e-09 -1.6775893e-09 -9.9857042e-09 -407.89011 0 1536000 -407.89011 -407.89011 1.273568e-08 5.4185694e-09 2.0696245e-08 1.2092226e-08 -407.89011 0 1536016 -407.89011 -407.89011 -1.9813082e-09 -2.1444998e-09 -1.5763164e-09 -2.2231084e-09 -407.89011 0 Loop time of 0.371402 on 1 procs for 900 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.886743974 -407.89010857 -407.89010857 Force two-norm initial, final = 1.27965 3.81032e-12 Force max component initial, final = 0.97179 1.90604e-12 Final line search alpha, max atom move = 1 1.90604e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29147 | 0.29147 | 0.29147 | 0.0 | 78.48 Neigh | 0.017179 | 0.017179 | 0.017179 | 0.0 | 4.63 Comm | 0.015891 | 0.015891 | 0.015891 | 0.0 | 4.28 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.18 Other | | 0.04605 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536016 -407.80655 -407.80655 722.65144 174.53932 1089.8948 903.52021 -407.80655 0 1536100 -407.81004 -407.81004 9.6497338 2.9841054 15.058612 10.906484 -407.81004 0 1536200 -407.81007 -407.81007 3.4016641 0.21902843 2.7248993 7.2610646 -407.81007 0 1536300 -407.81007 -407.81007 -0.17980466 -0.73928326 0.015699073 0.18417022 -407.81007 0 1536400 -407.81007 -407.81007 0.010423044 0.010715191 0.014247981 0.0063059583 -407.81007 0 1536500 -407.81007 -407.81007 8.4817025e-05 0.00012527856 3.7020281e-05 9.2152234e-05 -407.81007 0 1536579 -407.81007 -407.81007 -1.6304127e-07 -1.6938345e-07 -5.7857823e-07 2.5883788e-07 -407.81007 0 Loop time of 0.260536 on 1 procs for 563 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.80655103 -407.810066342 -407.810066342 Force two-norm initial, final = 1.24207 8.77743e-10 Force max component initial, final = 0.934646 4.96204e-10 Final line search alpha, max atom move = 1 4.96204e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19276 | 0.19276 | 0.19276 | 0.0 | 73.99 Neigh | 0.024084 | 0.024084 | 0.024084 | 0.0 | 9.24 Comm | 0.01158 | 0.01158 | 0.01158 | 0.0 | 4.44 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.18 Other | | 0.03155 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536579 -407.73631 -407.73631 549.85904 79.811006 841.55946 728.20667 -407.73631 0 1536600 -407.73858 -407.73858 27.383853 69.544982 -22.65396 35.260538 -407.73858 0 1536700 -407.73892 -407.73892 -10.849171 -10.843172 -19.440448 -2.2638933 -407.73892 0 1536800 -407.73893 -407.73893 -0.32763905 -0.39252802 -0.2769721 -0.31341702 -407.73893 0 1536900 -407.73893 -407.73893 0.16845286 0.20012709 0.12393891 0.18129257 -407.73893 0 1536969 -407.73893 -407.73893 4.7667356e-06 4.9199129e-05 5.9408185e-05 -9.4307107e-05 -407.73893 0 Loop time of 0.176272 on 1 procs for 390 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.736308344 -407.738931181 -407.738931181 Force two-norm initial, final = 0.972347 4.18641e-07 Force max component initial, final = 0.722069 8.09388e-08 Final line search alpha, max atom move = 1 8.09388e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1281 | 0.1281 | 0.1281 | 0.0 | 72.67 Neigh | 0.01984 | 0.01984 | 0.01984 | 0.0 | 11.26 Comm | 0.0080032 | 0.0080032 | 0.0080032 | 0.0 | 4.54 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.16 Other | | 0.02 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536969 -407.69102 -407.69102 324.00441 5.0023479 488.92598 478.08491 -407.69102 0 1537000 -407.69218 -407.69218 -18.510293 -21.127937 16.456765 -50.859707 -407.69218 0 1537100 -407.69231 -407.69231 1.0771229 0.35480657 -7.0801712 9.9567333 -407.69231 0 1537200 -407.69231 -407.69231 0.20848494 -0.61630216 0.70710669 0.53465031 -407.69231 0 1537300 -407.69232 -407.69232 0.22416855 0.19626929 0.29473428 0.18150208 -407.69232 0 1537399 -407.69232 -407.69232 0.011524512 0.016517009 -0.00056151681 0.018618043 -407.69232 0 Loop time of 0.184422 on 1 procs for 430 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.691024055 -407.692315052 -407.692315052 Force two-norm initial, final = 0.596515 3.15709e-05 Force max component initial, final = 0.41971 1.59852e-05 Final line search alpha, max atom move = 1 1.59852e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1361 | 0.1361 | 0.1361 | 0.0 | 73.80 Neigh | 0.017882 | 0.017882 | 0.017882 | 0.0 | 9.70 Comm | 0.0083685 | 0.0083685 | 0.0083685 | 0.0 | 4.54 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.17 Other | | 0.02171 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537399 -407.68277 -407.68277 79.959581 -18.292682 67.881641 190.28978 -407.68277 0 1537400 -407.68278 -407.68278 -58.723632 -98.250096 -48.140463 -29.780339 -407.68278 0 1537500 -407.6831 -407.6831 -1.5971614 -2.4047103 -1.7601363 -0.62663771 -407.6831 0 1537600 -407.68311 -407.68311 -3.3283101 -4.1695041 -2.4205765 -3.3948498 -407.68311 0 1537700 -407.68311 -407.68311 -0.8836129 1.8455983 -1.9337794 -2.5626576 -407.68311 0 1537800 -407.68311 -407.68311 -0.15438063 -0.19394497 -0.05568952 -0.21350741 -407.68311 0 1537900 -407.68311 -407.68311 -0.0090086127 -0.029696007 -0.010214984 0.012885153 -407.68311 0 1538000 -407.68311 -407.68311 -0.0038764781 -0.011339536 0.0042770935 -0.0045669918 -407.68311 0 1538073 -407.68311 -407.68311 0.017969172 0.016792583 0.027488656 0.0096262771 -407.68311 0 Loop time of 0.288411 on 1 procs for 674 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.682770403 -407.683110545 -407.683110545 Force two-norm initial, final = 0.181407 2.97496e-05 Force max component initial, final = 0.163409 2.36076e-05 Final line search alpha, max atom move = 1 2.36076e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2196 | 0.2196 | 0.2196 | 0.0 | 76.14 Neigh | 0.02044 | 0.02044 | 0.02044 | 0.0 | 7.09 Comm | 0.012599 | 0.012599 | 0.012599 | 0.0 | 4.37 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.16 Other | | 0.03521 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538073 -407.71274 -407.71274 -205.831 -77.160934 -408.92678 -131.40528 -407.71274 0 1538100 -407.71329 -407.71329 3.786708 2.3750715 4.7831212 4.2019311 -407.71329 0 1538200 -407.71331 -407.71331 5.0792582 2.0134191 9.2802207 3.9441347 -407.71331 0 1538300 -407.71332 -407.71332 9.7397333 6.1887744 9.1477252 13.8827 -407.71332 0 1538400 -407.71332 -407.71332 -0.038709551 -0.014815212 0.36789546 -0.4692089 -407.71332 0 1538500 -407.71332 -407.71332 0.035097225 0.15166135 -0.075164812 0.028795136 -407.71332 0 1538600 -407.71332 -407.71332 0.015922286 -0.0082741271 -0.056756534 0.11279752 -407.71332 0 1538700 -407.71332 -407.71332 0.0070886822 0.032446048 -0.010222405 -0.00095759561 -407.71332 0 1538800 -407.71332 -407.71332 -0.00092113785 0.000426341 -0.0031888041 -9.5046328e-07 -407.71332 0 1538900 -407.71332 -407.71332 0.00020064751 5.1409652e-05 0.00028395963 0.00026657323 -407.71332 0 1538946 -407.71332 -407.71332 3.6116165e-05 2.1887074e-05 1.7924493e-05 6.8536928e-05 -407.71332 0 Loop time of 0.353668 on 1 procs for 873 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.71273713 -407.713321058 -407.713321058 Force two-norm initial, final = 0.385071 6.37399e-08 Force max component initial, final = 0.351198 5.88505e-08 Final line search alpha, max atom move = 1 5.88505e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27951 | 0.27951 | 0.27951 | 0.0 | 79.03 Neigh | 0.01486 | 0.01486 | 0.01486 | 0.0 | 4.20 Comm | 0.015048 | 0.015048 | 0.015048 | 0.0 | 4.25 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.17 Other | | 0.04355 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538946 -407.77042 -407.77042 -481.52463 -196.23966 -831.55457 -416.77965 -407.77042 0 1539000 -407.77204 -407.77204 -24.554809 -19.261569 8.7489795 -63.151839 -407.77204 0 1539100 -407.77207 -407.77207 -2.2832817 -1.413458 -5.1388998 -0.29748731 -407.77207 0 1539200 -407.77207 -407.77207 0.24657287 -0.6477178 1.2723779 0.11505849 -407.77207 0 1539300 -407.77207 -407.77207 0.19711689 0.26215754 0.19133785 0.13785527 -407.77207 0 1539400 -407.77207 -407.77207 0.18302696 0.046182538 0.38760319 0.11529514 -407.77207 0 1539500 -407.77207 -407.77207 0.17328108 0.27188854 0.04858149 0.19937321 -407.77207 0 1539600 -407.77207 -407.77207 0.027680702 -0.0099374706 0.061227062 0.031752514 -407.77207 0 1539700 -407.77207 -407.77207 -0.011355704 -0.073921214 0.019862089 0.019992014 -407.77207 0 1539718 -407.77207 -407.77207 -0.0094653691 0.0015419909 -0.0074013232 -0.022536775 -407.77207 0 Loop time of 0.316807 on 1 procs for 772 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.77041709 -407.772074253 -407.772074253 Force two-norm initial, final = 0.830779 2.52327e-05 Force max component initial, final = 0.714032 1.9345e-05 Final line search alpha, max atom move = 1 1.9345e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24904 | 0.24904 | 0.24904 | 0.0 | 78.61 Neigh | 0.014559 | 0.014559 | 0.014559 | 0.0 | 4.60 Comm | 0.013516 | 0.013516 | 0.013516 | 0.0 | 4.27 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.18 Other | | 0.03901 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539718 -407.84094 -407.84094 -652.99013 -289.56712 -1089.7602 -579.64308 -407.84094 0 1539800 -407.84341 -407.84341 0.15313653 -6.0898043 -3.2420309 9.7912449 -407.84341 0 1539900 -407.84342 -407.84342 0.26056656 -0.243969 -0.16490133 1.19057 -407.84342 0 1540000 -407.84343 -407.84343 -0.0033037158 -0.0035009107 -0.018193196 0.01178296 -407.84343 0 1540020 -407.84343 -407.84343 0.039177576 0.019220132 0.055290791 0.043021805 -407.84343 0 Loop time of 0.133017 on 1 procs for 302 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.840941589 -407.843425125 -407.843425125 Force two-norm initial, final = 1.10586 8.87417e-05 Force max component initial, final = 0.935391 4.74605e-05 Final line search alpha, max atom move = 1 4.74605e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10033 | 0.10033 | 0.10033 | 0.0 | 75.42 Neigh | 0.011523 | 0.011523 | 0.011523 | 0.0 | 8.66 Comm | 0.005738 | 0.005738 | 0.005738 | 0.0 | 4.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.16 Other | | 0.01519 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9387 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9387 Ave neighs/atom = 80.9224 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540020 -407.9115 -407.9115 -652.82019 -255.98794 -1120.7696 -581.70305 -407.9115 0 1540100 -407.91385 -407.91385 1.9176501 7.7491064 2.3316436 -4.3277997 -407.91385 0 1540200 -407.91386 -407.91386 -0.32831445 -0.26418284 -0.20619015 -0.51457036 -407.91386 0 1540300 -407.91386 -407.91386 0.22076025 0.051548078 0.50381464 0.10691803 -407.91386 0 1540400 -407.91386 -407.91386 0.18662335 0.1484438 0.036710534 0.37471572 -407.91386 0 1540500 -407.91386 -407.91386 0.014750502 -0.022788495 0.033597869 0.033442132 -407.91386 0 1540600 -407.91386 -407.91386 0.0002844568 0.00054695242 8.3902835e-05 0.00022251516 -407.91386 0 1540657 -407.91386 -407.91386 -1.9903019e-05 -1.6975269e-05 -2.1488123e-05 -2.1245664e-05 -407.91386 0 Loop time of 0.270599 on 1 procs for 637 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.911495458 -407.913858291 -407.913858291 Force two-norm initial, final = 1.12286 3.48433e-08 Force max component initial, final = 0.961567 1.84376e-08 Final line search alpha, max atom move = 1 1.84376e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20943 | 0.20943 | 0.20943 | 0.0 | 77.39 Neigh | 0.015747 | 0.015747 | 0.015747 | 0.0 | 5.82 Comm | 0.011635 | 0.011635 | 0.011635 | 0.0 | 4.30 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.18 Other | | 0.03322 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540657 -407.97271 -407.97271 -537.32604 -126.65081 -1001.1949 -484.13239 -407.97271 0 1540700 -407.97438 -407.97438 4.4924081 7.1954666 -3.08636 9.3681177 -407.97438 0 1540800 -407.9744 -407.9744 1.5018197 0.71718792 2.5162273 1.2720437 -407.9744 0 1540900 -407.9744 -407.9744 -0.0075141757 -0.30821144 0.29221334 -0.0065444265 -407.9744 0 1541000 -407.9744 -407.9744 0.089779206 0.056979944 0.10233028 0.11002739 -407.9744 0 1541100 -407.9744 -407.9744 -0.0012487412 -0.002393706 -0.0032843075 0.00193179 -407.9744 0 1541200 -407.9744 -407.9744 9.588163e-05 0.00029619457 5.1093894e-05 -5.9643576e-05 -407.9744 0 1541277 -407.9744 -407.9744 2.3942504e-07 -1.1879066e-06 1.0000938e-06 9.0608795e-07 -407.9744 0 Loop time of 0.257861 on 1 procs for 620 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.972706705 -407.974397366 -407.974397366 Force two-norm initial, final = 0.974496 3.25898e-09 Force max component initial, final = 0.858607 1.0182e-09 Final line search alpha, max atom move = 1 1.0182e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20332 | 0.20332 | 0.20332 | 0.0 | 78.85 Neigh | 0.011727 | 0.011727 | 0.011727 | 0.0 | 4.55 Comm | 0.01075 | 0.01075 | 0.01075 | 0.0 | 4.17 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.16 Other | | 0.03156 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541277 -408.01884 -408.01884 -379.72624 31.114802 -819.72257 -350.57094 -408.01884 0 1541300 -408.01979 -408.01979 41.790365 51.674925 32.279869 41.416301 -408.01979 0 1541400 -408.01981 -408.01981 1.7201231 1.3051754 2.9702664 0.88492748 -408.01981 0 1541500 -408.01981 -408.01981 0.16647762 0.23267558 0.46356838 -0.19681109 -408.01981 0 1541600 -408.01981 -408.01981 0.14821768 0.088726496 0.30273747 0.05318908 -408.01981 0 1541700 -408.01981 -408.01981 0.004035253 -0.022369654 0.026186985 0.0082884282 -408.01981 0 1541800 -408.01981 -408.01981 0.0023503969 0.0029309985 0.00172691 0.0023932823 -408.01981 0 1541900 -408.01981 -408.01981 2.962202e-05 0.00034131443 -0.0007857964 0.00053334803 -408.01981 0 1541910 -408.01981 -408.01981 9.7061743e-05 -6.4894523e-06 -0.00023093548 0.00052861016 -408.01981 0 Loop time of 0.276392 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.018844817 -408.019813907 -408.019813907 Force two-norm initial, final = 0.77495 4.97787e-07 Force max component initial, final = 0.702734 4.53056e-07 Final line search alpha, max atom move = 1 4.53056e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22651 | 0.22651 | 0.22651 | 0.0 | 81.95 Neigh | 0.0060513 | 0.0060513 | 0.0060513 | 0.0 | 2.19 Comm | 0.010721 | 0.010721 | 0.010721 | 0.0 | 3.88 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.04 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.18 Other | | 0.03252 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541910 -408.04658 -408.04658 -222.08462 172.48795 -627.42366 -211.31814 -408.04658 0 1542000 -408.04702 -408.04702 0.44710672 -4.4928047 3.6460503 2.1880746 -408.04702 0 1542100 -408.04702 -408.04702 -0.2177464 -0.46969021 -0.42270938 0.23916038 -408.04702 0 1542200 -408.04702 -408.04702 0.38083389 0.082507011 0.72526166 0.33473298 -408.04702 0 1542300 -408.04702 -408.04702 -0.00077074678 -0.0071576773 0.0032973228 0.0015481142 -408.04702 0 1542400 -408.04702 -408.04702 -6.6182805e-05 0.00072184066 -0.00046505781 -0.00045533127 -408.04702 0 1542500 -408.04702 -408.04702 -1.6045611e-05 2.1642179e-06 -3.3751601e-05 -1.6549451e-05 -408.04702 0 1542600 -408.04702 -408.04702 -1.1741652e-07 7.6712994e-08 2.9890017e-07 -7.2786271e-07 -408.04702 0 1542655 -408.04702 -408.04702 -2.0794567e-09 -1.5435416e-08 5.7594188e-10 8.6211037e-09 -408.04702 0 Loop time of 0.319098 on 1 procs for 745 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.046575617 -408.047019854 -408.047019854 Force two-norm initial, final = 0.591688 2.92028e-11 Force max component initial, final = 0.537746 1.3224e-11 Final line search alpha, max atom move = 1 1.3224e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26339 | 0.26339 | 0.26339 | 0.0 | 82.54 Neigh | 0.0039084 | 0.0039084 | 0.0039084 | 0.0 | 1.22 Comm | 0.012363 | 0.012363 | 0.012363 | 0.0 | 3.87 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.18 Other | | 0.03877 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 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 : 1542655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542655 -408.05438 -408.05438 -65.198044 333.72881 -464.70288 -64.62006 -408.05438 0 1542700 -408.05455 -408.05455 -3.2368501 -0.36727647 -6.5522917 -2.790982 -408.05455 0 1542800 -408.05456 -408.05456 -0.21180472 -0.25872029 -0.48007938 0.10338551 -408.05456 0 1542900 -408.05456 -408.05456 -0.3906224 -0.69259394 -0.54987555 0.07060229 -408.05456 0 1543000 -408.05456 -408.05456 -0.068426031 -0.042739912 -0.15290215 -0.0096360334 -408.05456 0 1543100 -408.05456 -408.05456 -0.050055067 -0.081090298 -0.022246136 -0.046828766 -408.05456 0 1543200 -408.05456 -408.05456 -0.00087473648 -0.0013893969 -0.00044016454 -0.00079464802 -408.05456 0 1543300 -408.05456 -408.05456 -0.00010279951 -1.0408272e-05 -0.00014977496 -0.00014821528 -408.05456 0 1543400 -408.05456 -408.05456 -2.8593878e-07 4.2982205e-06 -5.0215925e-06 -1.3444441e-07 -408.05456 0 1543472 -408.05456 -408.05456 -1.0040534e-07 -2.5818322e-07 7.7642535e-08 -1.2067533e-07 -408.05456 0 Loop time of 0.33068 on 1 procs for 817 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.054380395 -408.054555554 -408.054555554 Force two-norm initial, final = 0.494689 2.55084e-10 Force max component initial, final = 0.398224 2.21171e-10 Final line search alpha, max atom move = 1 2.21171e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27473 | 0.27473 | 0.27473 | 0.0 | 83.08 Neigh | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.31 Comm | 0.013029 | 0.013029 | 0.013029 | 0.0 | 3.94 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.19 Other | | 0.04118 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1543472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543472 -408.03971 -408.03971 174.5662 689.05146 -349.37141 184.01855 -408.03971 0 1543500 -408.04023 -408.04023 -0.26923629 -0.16263948 0.74113823 -1.3862076 -408.04023 0 1543600 -408.04024 -408.04024 0.85869073 -3.3407048 4.6993115 1.2174655 -408.04024 0 1543700 -408.04024 -408.04024 -0.6671636 -0.53566567 -0.33077254 -1.1350526 -408.04024 0 1543757 -408.04024 -408.04024 -0.13732233 -0.20954465 -0.079110882 -0.12331146 -408.04024 0 Loop time of 0.12369 on 1 procs for 285 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.03971388 -408.040240353 -408.040240353 Force two-norm initial, final = 0.685639 0.000219887 Force max component initial, final = 0.590449 0.000179494 Final line search alpha, max atom move = 1 0.000179494 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097992 | 0.097992 | 0.097992 | 0.0 | 79.22 Neigh | 0.0060477 | 0.0060477 | 0.0060477 | 0.0 | 4.89 Comm | 0.0050101 | 0.0050101 | 0.0050101 | 0.0 | 4.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.18 Other | | 0.01438 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1543757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543757 -407.99732 -407.99732 505.33097 1221.192 -259.68671 554.48764 -407.99732 0 1543800 -407.9994 -407.9994 -19.786911 12.927668 -27.205157 -45.083244 -407.9994 0 1543900 -407.99943 -407.99943 2.8864658 5.1686528 -3.3827717 6.8735164 -407.99943 0 1544000 -407.99944 -407.99944 -0.067992681 10.981072 -4.7011016 -6.4839481 -407.99944 0 1544100 -407.99944 -407.99944 -0.0085124342 -0.014301983 0.0094201048 -0.020655424 -407.99944 0 1544200 -407.99944 -407.99944 0.0015560277 0.0079621839 -0.0011145506 -0.0021795502 -407.99944 0 1544237 -407.99944 -407.99944 -0.0014176416 0.0052633444 -0.0059603569 -0.0035559122 -407.99944 0 Loop time of 0.20842 on 1 procs for 480 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.997320092 -407.999437764 -407.999437764 Force two-norm initial, final = 1.1859 7.63391e-06 Force max component initial, final = 1.04653 5.11147e-06 Final line search alpha, max atom move = 1 5.11147e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16367 | 0.16367 | 0.16367 | 0.0 | 78.53 Neigh | 0.011602 | 0.011602 | 0.011602 | 0.0 | 5.57 Comm | 0.008534 | 0.008534 | 0.008534 | 0.0 | 4.09 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.16 Other | | 0.02422 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544237 -407.92347 -407.92347 837.92528 1727.5121 -173.6607 959.92446 -407.92347 0 1544300 -407.92851 -407.92851 -6.3781531 -12.192121 -9.9703672 3.0280285 -407.92851 0 1544400 -407.92855 -407.92855 -0.21585935 -1.7910511 0.73986346 0.40360961 -407.92855 0 1544500 -407.92856 -407.92856 -0.61576611 -3.7835227 2.7497101 -0.81348571 -407.92856 0 1544600 -407.92856 -407.92856 -0.3085714 -0.39033035 -0.25218463 -0.28319921 -407.92856 0 1544700 -407.92856 -407.92856 -0.0009493989 -0.0015632088 -0.0010739825 -0.00021100542 -407.92856 0 1544800 -407.92856 -407.92856 -7.7172682e-05 0.00016075847 4.2416401e-05 -0.00043469292 -407.92856 0 1544900 -407.92856 -407.92856 -1.8144232e-07 1.9830845e-06 -2.9662258e-06 4.3881432e-07 -407.92856 0 1545000 -407.92856 -407.92856 -9.5772453e-08 -3.873442e-07 -6.9036271e-07 7.9038955e-07 -407.92856 0 1545028 -407.92856 -407.92856 -1.3125477e-07 -1.1267653e-07 -1.3921072e-08 -2.671667e-07 -407.92856 0 Loop time of 0.348374 on 1 procs for 791 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.923469149 -407.928556824 -407.928556824 Force two-norm initial, final = 1.72757 2.53861e-10 Force max component initial, final = 1.48084 2.29109e-10 Final line search alpha, max atom move = 1 2.29109e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27314 | 0.27314 | 0.27314 | 0.0 | 78.41 Neigh | 0.018725 | 0.018725 | 0.018725 | 0.0 | 5.38 Comm | 0.014539 | 0.014539 | 0.014539 | 0.0 | 4.17 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.17 Other | | 0.04127 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545028 -407.82206 -407.82206 1019.7663 1934.1976 -119.06436 1244.1658 -407.82206 0 1545100 -407.83023 -407.83023 -10.435378 -8.2220182 -11.986986 -11.097129 -407.83023 0 1545200 -407.83028 -407.83028 2.8114102 4.4561218 2.2537763 1.7243325 -407.83028 0 1545300 -407.83028 -407.83028 -2.1768976 -3.4546571 -0.10453003 -2.9715058 -407.83028 0 1545400 -407.83028 -407.83028 0.025546691 0.044773054 0.043301909 -0.01143489 -407.83028 0 1545500 -407.83028 -407.83028 0.017346738 0.021678964 0.015389669 0.01497158 -407.83028 0 1545590 -407.83028 -407.83028 -7.2800396e-05 -3.2811281e-05 -0.00010827374 -7.7316167e-05 -407.83028 0 Loop time of 0.262691 on 1 procs for 562 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.822063041 -407.830278442 -407.830278442 Force two-norm initial, final = 2.01119 1.1919e-07 Force max component initial, final = 1.65878 9.29598e-08 Final line search alpha, max atom move = 1 9.29598e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20685 | 0.20685 | 0.20685 | 0.0 | 78.74 Neigh | 0.012246 | 0.012246 | 0.012246 | 0.0 | 4.66 Comm | 0.01088 | 0.01088 | 0.01088 | 0.0 | 4.14 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.16 Other | | 0.0322 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545590 -407.70608 -407.70608 715.73267 1194.147 -147.41504 1100.466 -407.70608 0 1545600 -407.71183 -407.71183 -472.34306 -521.58025 -408.12825 -487.32069 -407.71183 0 1545700 -407.71278 -407.71278 7.3382386 8.9989406 0.60314616 12.412629 -407.71278 0 1545800 -407.7128 -407.7128 -1.1748567 0.59128766 -2.2801459 -1.8357118 -407.7128 0 1545900 -407.7128 -407.7128 0.10763407 -0.40071241 0.70149427 0.022120347 -407.7128 0 1546000 -407.7128 -407.7128 -0.077465582 -0.04981479 0.082168768 -0.26475073 -407.7128 0 1546100 -407.7128 -407.7128 -0.00029846659 -0.0031306195 0.0004666355 0.0017685843 -407.7128 0 1546200 -407.7128 -407.7128 -1.5560117e-05 -7.0297549e-05 -1.239955e-05 3.6016749e-05 -407.7128 0 1546300 -407.7128 -407.7128 1.0224774e-06 2.2085638e-06 -3.0656381e-07 1.1654322e-06 -407.7128 0 1546400 -407.7128 -407.7128 1.2983355e-08 3.6627199e-09 3.2669611e-08 2.6177341e-09 -407.7128 0 1546418 -407.7128 -407.7128 2.4968835e-09 8.6466401e-09 5.6749738e-09 -6.8309635e-09 -407.7128 0 Loop time of 0.384155 on 1 procs for 828 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.706075581 -407.712801481 -407.712801481 Force two-norm initial, final = 1.44108 1.66256e-11 Force max component initial, final = 1.02475 7.41907e-12 Final line search alpha, max atom move = 1 7.41907e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29935 | 0.29935 | 0.29935 | 0.0 | 77.92 Neigh | 0.023681 | 0.023681 | 0.023681 | 0.0 | 6.16 Comm | 0.015959 | 0.015959 | 0.015959 | 0.0 | 4.15 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.15 Other | | 0.04445 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546418 -407.57797 -407.57797 -187.73797 -709.95107 -268.57622 415.31338 -407.57797 0 1546500 -407.58047 -407.58047 8.8995156 15.61949 4.0528163 7.026241 -407.58047 0 1546600 -407.58051 -407.58051 0.83910395 2.8834076 0.75531496 -1.1214107 -407.58051 0 1546700 -407.58052 -407.58052 -3.7968049 -2.9206637 -4.128632 -4.3411189 -407.58052 0 1546800 -407.58052 -407.58052 -0.077022133 -0.077765889 -0.16909107 0.015790558 -407.58052 0 1546900 -407.58052 -407.58052 -0.08280947 -0.059102708 -0.004212602 -0.1851131 -407.58052 0 1547000 -407.58052 -407.58052 -0.0017164449 -0.0051675865 0.0024893558 -0.0024711038 -407.58052 0 1547100 -407.58052 -407.58052 -0.0044988374 -0.013914232 -0.0098692881 0.010287008 -407.58052 0 1547200 -407.58052 -407.58052 6.8753467e-07 6.0966527e-07 7.0401403e-07 7.4892471e-07 -407.58052 0 1547239 -407.58052 -407.58052 2.2115781e-07 8.4481606e-08 2.6133707e-06 -2.0343789e-06 -407.58052 0 Loop time of 0.380029 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.57797029 -407.580523186 -407.580523186 Force two-norm initial, final = 0.770726 2.85604e-09 Force max component initial, final = 0.609528 2.24338e-09 Final line search alpha, max atom move = 1 2.24338e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.297 | 0.297 | 0.297 | 0.0 | 78.15 Neigh | 0.022792 | 0.022792 | 0.022792 | 0.0 | 6.00 Comm | 0.015529 | 0.015529 | 0.015529 | 0.0 | 4.09 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.18 Other | | 0.04389 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547239 -407.4388 -407.4388 -841.91263 -2097.0737 -359.7561 -68.908084 -407.4388 0 1547300 -407.43978 -407.43978 -1.7105832 -0.64073092 -6.6628306 2.1718118 -407.43978 0 1547400 -407.43978 -407.43978 0.58335315 0.72078186 -2.1994451 3.2287227 -407.43978 0 1547500 -407.43979 -407.43979 1.4506412 1.9455464 2.4981907 -0.091813344 -407.43979 0 1547600 -407.43979 -407.43979 -0.30648465 0.52730055 -0.19419272 -1.2525618 -407.43979 0 1547700 -407.43979 -407.43979 -0.013612588 0.0056366655 -0.060230045 0.013755614 -407.43979 0 1547703 -407.43979 -407.43979 0.018801916 0.016559516 0.029307108 0.010539123 -407.43979 0 Loop time of 0.202252 on 1 procs for 464 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.43879884 -407.439785484 -407.439785484 Force two-norm initial, final = 1.82749 5.81012e-05 Force max component initial, final = 1.8002 2.51366e-05 Final line search alpha, max atom move = 1 2.51366e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16355 | 0.16355 | 0.16355 | 0.0 | 80.86 Neigh | 0.00454 | 0.00454 | 0.00454 | 0.0 | 2.24 Comm | 0.0083246 | 0.0083246 | 0.0083246 | 0.0 | 4.12 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.04 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.18 Other | | 0.0254 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1547703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547703 -407.29827 -407.29827 -781.73866 -2059.3377 -346.16844 60.290161 -407.29827 0 1547800 -407.29945 -407.29945 6.1140356 25.322546 -12.754866 5.7744269 -407.29945 0 1547900 -407.29945 -407.29945 -0.18013011 0.35682537 -0.22913529 -0.66808039 -407.29945 0 1548000 -407.29945 -407.29945 -0.25907897 -0.22370998 -0.18866847 -0.36485845 -407.29945 0 1548100 -407.29945 -407.29945 0.15118812 0.1690147 0.13913434 0.14541531 -407.29945 0 1548200 -407.29945 -407.29945 0.029209453 0.042315251 0.035780348 0.0095327608 -407.29945 0 1548300 -407.29945 -407.29945 0.03918385 0.14451707 -0.13131119 0.10434567 -407.29945 0 1548346 -407.29945 -407.29945 0.032140673 0.034209548 0.03850017 0.023712302 -407.29945 0 Loop time of 0.274754 on 1 procs for 643 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.298269608 -407.299454022 -407.299454022 Force two-norm initial, final = 1.7935 5.42221e-05 Force max component initial, final = 1.76675 3.30037e-05 Final line search alpha, max atom move = 1 3.30037e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21868 | 0.21868 | 0.21868 | 0.0 | 79.59 Neigh | 0.010282 | 0.010282 | 0.010282 | 0.0 | 3.74 Comm | 0.011422 | 0.011422 | 0.011422 | 0.0 | 4.16 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.03 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.20 Other | | 0.03373 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9351 ave 9351 max 9351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9351 Ave neighs/atom = 80.6121 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548346 -407.16406 -407.16406 -450.99823 -1489.921 -267.8932 404.8195 -407.16406 0 1548400 -407.16553 -407.16553 5.7535398 3.130981 6.8676038 7.2620346 -407.16553 0 1548500 -407.16557 -407.16557 2.6649117 0.627254 3.8480102 3.5194708 -407.16557 0 1548600 -407.16558 -407.16558 0.25403614 0.31189837 0.27744849 0.17276154 -407.16558 0 1548700 -407.16558 -407.16558 -1.9997144 -2.4281306 -1.9192645 -1.651748 -407.16558 0 1548800 -407.16558 -407.16558 -0.043828748 0.0080041397 -0.11548589 -0.024004493 -407.16558 0 1548900 -407.16558 -407.16558 -0.020722672 0.00017680621 -0.031401345 -0.030943478 -407.16558 0 1549000 -407.16558 -407.16558 -0.0083010942 -0.014367078 -0.0050954792 -0.0054407257 -407.16558 0 1549067 -407.16558 -407.16558 -0.00016106849 -0.0058155163 0.0046950895 0.00063722135 -407.16558 0 Loop time of 0.312441 on 1 procs for 721 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.164063614 -407.165575699 -407.165575699 Force two-norm initial, final = 1.35028 6.67249e-06 Force max component initial, final = 1.27755 4.98925e-06 Final line search alpha, max atom move = 1 4.98925e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24435 | 0.24435 | 0.24435 | 0.0 | 78.21 Neigh | 0.016546 | 0.016546 | 0.016546 | 0.0 | 5.30 Comm | 0.013273 | 0.013273 | 0.013273 | 0.0 | 4.25 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.17 Other | | 0.03765 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549067 -407.04305 -407.04305 -162.24372 -984.92199 -182.01072 680.20156 -407.04305 0 1549100 -407.0453 -407.0453 13.655861 13.497763 12.296297 15.173522 -407.0453 0 1549200 -407.04546 -407.04546 2.4612594 2.6187662 2.6513825 2.1136295 -407.04546 0 1549300 -407.04547 -407.04547 -0.15321585 -0.22154599 -0.21337544 -0.024726115 -407.04547 0 1549400 -407.04547 -407.04547 0.051665871 0.12701699 -0.074526551 0.10250718 -407.04547 0 1549500 -407.04547 -407.04547 -7.7839445e-05 -5.4725143e-05 -0.00049836797 0.00031957478 -407.04547 0 1549600 -407.04547 -407.04547 4.2725196e-05 1.2399471e-05 9.6892416e-05 1.8883702e-05 -407.04547 0 1549700 -407.04547 -407.04547 -2.1428296e-06 -8.4494639e-07 7.0221397e-06 -1.2605682e-05 -407.04547 0 1549718 -407.04547 -407.04547 -1.9670761e-05 -1.6925345e-05 -2.1504882e-05 -2.0582057e-05 -407.04547 0 Loop time of 0.302909 on 1 procs for 651 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.043049661 -407.04546971 -407.04546971 Force two-norm initial, final = 1.05574 2.99021e-08 Force max component initial, final = 0.844306 1.84319e-08 Final line search alpha, max atom move = 1 1.84319e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23728 | 0.23728 | 0.23728 | 0.0 | 78.33 Neigh | 0.016785 | 0.016785 | 0.016785 | 0.0 | 5.54 Comm | 0.012493 | 0.012493 | 0.012493 | 0.0 | 4.12 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.17 Other | | 0.03575 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549718 -406.94251 -406.94251 45.351607 -607.58339 -97.950196 841.58841 -406.94251 0 1549800 -406.94565 -406.94565 -20.300625 -68.797027 13.910413 -6.0152617 -406.94565 0 1549900 -406.9457 -406.9457 -8.2186344 -14.606254 -8.7338936 -1.3157554 -406.9457 0 1550000 -406.9457 -406.9457 -0.03953397 0.048735084 -0.44507424 0.27773725 -406.9457 0 1550100 -406.9457 -406.9457 -0.066716876 0.1681758 -0.18844652 -0.17987991 -406.9457 0 1550200 -406.9457 -406.9457 -0.00073880661 0.053074419 -0.079978522 0.024687683 -406.9457 0 1550300 -406.9457 -406.9457 0.0030308309 0.014518571 -0.0058692437 0.00044316508 -406.9457 0 1550400 -406.9457 -406.9457 0.0016912394 0.016405331 -0.00276767 -0.0085639425 -406.9457 0 1550475 -406.9457 -406.9457 -0.0014117166 -0.0014484871 -0.0013531553 -0.0014335073 -406.9457 0 Loop time of 0.33555 on 1 procs for 757 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.942510337 -406.945697479 -406.945697479 Force two-norm initial, final = 0.92218 2.55559e-06 Force max component initial, final = 0.721412 1.24222e-06 Final line search alpha, max atom move = 1 1.24222e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26155 | 0.26155 | 0.26155 | 0.0 | 77.95 Neigh | 0.019629 | 0.019629 | 0.019629 | 0.0 | 5.85 Comm | 0.014069 | 0.014069 | 0.014069 | 0.0 | 4.19 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.17 Other | | 0.03965 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550475 -406.86545 -406.86545 151.58633 -359.50407 -37.920897 852.18396 -406.86545 0 1550500 -406.86827 -406.86827 -38.763832 -47.134643 -49.930866 -19.225986 -406.86827 0 1550600 -406.86853 -406.86853 4.5206919 -2.6010818 21.356428 -5.1932703 -406.86853 0 1550700 -406.86853 -406.86853 -0.42220412 -1.055748 0.86183391 -1.0726983 -406.86853 0 1550800 -406.86853 -406.86853 -0.20385824 -0.19508145 0.1094514 -0.52594467 -406.86853 0 1550900 -406.86853 -406.86853 -0.45131866 0.66164493 -1.2436395 -0.77196144 -406.86853 0 1551000 -406.86853 -406.86853 0.037129954 -0.057319086 0.13025032 0.038458629 -406.86853 0 1551100 -406.86853 -406.86853 0.22342196 0.22845226 0.13879204 0.30302159 -406.86853 0 1551200 -406.86853 -406.86853 0.13728915 0.058316206 0.11685352 0.23669773 -406.86853 0 1551300 -406.86853 -406.86853 -2.2753823e-05 0.00043322365 -0.00086540758 0.00036392247 -406.86853 0 1551400 -406.86853 -406.86853 -7.3197027e-09 -1.5640446e-07 -3.9093885e-07 5.253842e-07 -406.86853 0 1551500 -406.86853 -406.86853 -2.2039766e-08 -7.7152218e-08 5.162668e-08 -4.059376e-08 -406.86853 0 1551600 -406.86853 -406.86853 2.6971823e-09 -1.5064203e-09 6.0228974e-09 3.5750697e-09 -406.86853 0 1551614 -406.86853 -406.86853 -4.7461949e-09 7.6016932e-10 -2.1826586e-09 -1.2816095e-08 -406.86853 0 Loop time of 0.501166 on 1 procs for 1139 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.865453942 -406.868533663 -406.868533663 Force two-norm initial, final = 0.825138 1.12869e-11 Force max component initial, final = 0.730594 1.0986e-11 Final line search alpha, max atom move = 1 1.0986e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39671 | 0.39671 | 0.39671 | 0.0 | 79.16 Neigh | 0.022034 | 0.022034 | 0.022034 | 0.0 | 4.40 Comm | 0.020599 | 0.020599 | 0.020599 | 0.0 | 4.11 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.17 Other | | 0.06084 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551614 -406.80976 -406.80976 189.89745 -177.65456 -4.8458696 752.19277 -406.80976 0 1551700 -406.81203 -406.81203 -4.8221243 -2.3540894 -8.4696472 -3.6426364 -406.81203 0 1551800 -406.81208 -406.81208 -0.04063578 -0.64870428 -0.58481263 1.1116096 -406.81208 0 1551900 -406.81208 -406.81208 0.19786602 0.21956202 0.089982881 0.28405316 -406.81208 0 1552000 -406.81208 -406.81208 0.17776412 0.25401563 0.1578274 0.12144933 -406.81208 0 1552100 -406.81208 -406.81208 -0.0054828695 0.0079492068 -0.014538118 -0.0098596974 -406.81208 0 1552200 -406.81208 -406.81208 -4.310188e-05 -0.0004377015 9.2796824e-05 0.00021559904 -406.81208 0 1552300 -406.81208 -406.81208 -6.6092666e-07 -7.492481e-06 -4.7830367e-07 5.9880047e-06 -406.81208 0 1552400 -406.81208 -406.81208 -4.9794548e-09 -2.557208e-08 3.5774984e-08 -2.5141268e-08 -406.81208 0 1552500 -406.81208 -406.81208 -9.8887509e-10 -1.5767871e-09 -6.4156894e-10 -7.4826921e-10 -406.81208 0 1552525 -406.81208 -406.81208 6.3019518e-10 -3.4426605e-09 9.364803e-10 4.3967658e-09 -406.81208 0 Loop time of 0.399279 on 1 procs for 911 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.809763487 -406.812080637 -406.812080637 Force two-norm initial, final = 0.691845 4.95779e-12 Force max component initial, final = 0.645 3.76994e-12 Final line search alpha, max atom move = 1 3.76994e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31763 | 0.31763 | 0.31763 | 0.0 | 79.55 Neigh | 0.017203 | 0.017203 | 0.017203 | 0.0 | 4.31 Comm | 0.016317 | 0.016317 | 0.016317 | 0.0 | 4.09 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.15 Other | | 0.04739 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552525 -406.77148 -406.77148 180.31637 -66.427861 11.745987 595.63098 -406.77148 0 1552600 -406.77291 -406.77291 -2.8674726 -0.40111333 -3.4573488 -4.7439557 -406.77291 0 1552700 -406.77294 -406.77294 -9.4560201 -2.6566903 -19.047758 -6.6636119 -406.77294 0 1552800 -406.77294 -406.77294 -0.59727046 -0.33863207 -0.68962872 -0.76355059 -406.77294 0 1552900 -406.77294 -406.77294 -0.062137965 -0.52225096 0.52456381 -0.18872675 -406.77294 0 1553000 -406.77294 -406.77294 -0.24578133 -0.27898244 -0.36919308 -0.089168484 -406.77294 0 1553100 -406.77294 -406.77294 0.12325717 0.1413807 0.070379278 0.15801152 -406.77294 0 1553200 -406.77294 -406.77294 0.038821278 0.24927721 -0.19610729 0.063293916 -406.77294 0 1553300 -406.77294 -406.77294 -0.0087967683 -0.0072741141 -0.010098356 -0.0090178342 -406.77294 0 1553400 -406.77294 -406.77294 -0.0056207529 -0.026236033 -0.0035612155 0.01293499 -406.77294 0 1553493 -406.77294 -406.77294 0.0013931974 -0.007831252 0.0073961688 0.0046146753 -406.77294 0 Loop time of 0.452638 on 1 procs for 968 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.771483877 -406.772937846 -406.772937846 Force two-norm initial, final = 0.537814 1.01687e-05 Force max component initial, final = 0.510855 6.71814e-06 Final line search alpha, max atom move = 1 6.71814e-06 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36715 | 0.36715 | 0.36715 | 0.0 | 81.11 Neigh | 0.015851 | 0.015851 | 0.015851 | 0.0 | 3.50 Comm | 0.017143 | 0.017143 | 0.017143 | 0.0 | 3.79 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.16 Other | | 0.05165 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553493 -406.74821 -406.74821 126.43428 -22.58134 12.619922 389.26426 -406.74821 0 1553500 -406.7487 -406.7487 -91.19157 -97.904235 -96.774553 -78.895921 -406.7487 0 1553600 -406.74888 -406.74888 -3.8292028 -4.1822892 -3.5028973 -3.8024218 -406.74888 0 1553700 -406.74888 -406.74888 -0.57359849 0.084616991 -0.19431877 -1.6110937 -406.74888 0 1553800 -406.74888 -406.74888 -0.0755684 -0.10654518 -0.065399249 -0.054760769 -406.74888 0 1553900 -406.74888 -406.74888 -0.0057909082 -0.0088666778 -0.006100304 -0.0024057428 -406.74888 0 1554000 -406.74888 -406.74888 -0.0011891188 -0.013448279 0.011118187 -0.0012372649 -406.74888 0 1554100 -406.74888 -406.74888 -0.00037112979 -0.00030436313 -0.00025958307 -0.00054944315 -406.74888 0 1554200 -406.74888 -406.74888 -5.9088668e-08 2.6238679e-07 1.2513092e-07 -5.6478371e-07 -406.74888 0 1554258 -406.74888 -406.74888 -1.4112776e-07 -1.3716399e-08 -7.250856e-08 -3.3715831e-07 -406.74888 0 Loop time of 0.339398 on 1 procs for 765 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.748213938 -406.748879634 -406.748879634 Force two-norm initial, final = 0.351194 3.31172e-10 Force max component initial, final = 0.33392 2.89221e-10 Final line search alpha, max atom move = 1 2.89221e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26933 | 0.26933 | 0.26933 | 0.0 | 79.35 Neigh | 0.015473 | 0.015473 | 0.015473 | 0.0 | 4.56 Comm | 0.013722 | 0.013722 | 0.013722 | 0.0 | 4.04 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.17 Other | | 0.04018 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554258 -406.7389 -406.7389 52.241562 -8.668473 5.3827367 160.01042 -406.7389 0 1554300 -406.73905 -406.73905 -2.4282709 -2.9542385 -3.952615 -0.37795912 -406.73905 0 1554400 -406.73906 -406.73906 -0.40921243 -0.61684304 -0.048769749 -0.56202449 -406.73906 0 1554500 -406.73906 -406.73906 -0.91086873 -0.37455335 -1.119399 -1.2386538 -406.73906 0 1554600 -406.73906 -406.73906 -0.058445825 -0.14581103 -0.019379668 -0.010146778 -406.73906 0 1554700 -406.73906 -406.73906 3.9452743e-05 0.00010809695 6.099576e-05 -5.0734476e-05 -406.73906 0 1554800 -406.73906 -406.73906 6.786189e-08 -4.3155586e-07 2.1516262e-07 4.1997892e-07 -406.73906 0 1554900 -406.73906 -406.73906 1.0448647e-08 2.7285032e-09 2.5669728e-08 2.9477094e-09 -406.73906 0 1555000 -406.73906 -406.73906 5.0809906e-09 8.314813e-09 -1.7856276e-09 8.7137866e-09 -406.73906 0 1555006 -406.73906 -406.73906 -6.116808e-10 2.5680468e-09 9.6060343e-10 -5.3636926e-09 -406.73906 0 Loop time of 0.313163 on 1 procs for 748 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.738896242 -406.739062552 -406.739062552 Force two-norm initial, final = 0.147413 5.44318e-12 Force max component initial, final = 0.137278 4.60167e-12 Final line search alpha, max atom move = 1 4.60167e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25404 | 0.25404 | 0.25404 | 0.0 | 81.12 Neigh | 0.0083523 | 0.0083523 | 0.0083523 | 0.0 | 2.67 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 4.02 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.18 Other | | 0.03751 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 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 : 1555006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555006 -406.74319 -406.74319 -22.217609 3.3337239 -2.32943 -67.65712 -406.74319 0 1555100 -406.74327 -406.74327 -5.1245692 -2.912327 -7.2260877 -5.2352928 -406.74327 0 1555200 -406.74327 -406.74327 -0.53385576 -0.16924519 -0.40157816 -1.0307439 -406.74327 0 1555300 -406.74327 -406.74327 2.9725943e-05 -0.0033375751 0.068071532 -0.064644779 -406.74327 0 1555400 -406.74327 -406.74327 -2.2236809e-06 -3.7021087e-05 -2.0790516e-05 5.1140561e-05 -406.74327 0 1555500 -406.74327 -406.74327 -5.4478064e-09 6.4837113e-10 -2.9511697e-09 -1.4040621e-08 -406.74327 0 1555531 -406.74327 -406.74327 4.7951317e-08 1.1306451e-08 2.9961049e-08 1.0258645e-07 -406.74327 0 Loop time of 0.222422 on 1 procs for 525 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.743186659 -406.743268992 -406.743268992 Force two-norm initial, final = 0.0688855 9.26323e-11 Force max component initial, final = 0.0580481 8.80167e-11 Final line search alpha, max atom move = 1 8.80167e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18225 | 0.18225 | 0.18225 | 0.0 | 81.94 Neigh | 0.0044789 | 0.0044789 | 0.0044789 | 0.0 | 2.01 Comm | 0.0086854 | 0.0086854 | 0.0086854 | 0.0 | 3.90 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.03 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.17 Other | | 0.02657 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1555531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555531 -406.76118 -406.76118 -96.300483 13.961896 -10.09642 -292.76692 -406.76118 0 1555600 -406.76157 -406.76157 -10.209145 -14.097443 -24.532643 8.0026513 -406.76157 0 1555700 -406.76159 -406.76159 0.63193136 1.037408 0.20209696 0.6562891 -406.76159 0 1555800 -406.76159 -406.76159 -0.51690457 -0.7045481 -0.44761603 -0.39854958 -406.76159 0 1555900 -406.76159 -406.76159 -0.025096766 -0.018221167 -0.029326123 -0.027743007 -406.76159 0 1556000 -406.76159 -406.76159 0.00021243633 0.0011514404 -0.0011321071 0.00061797565 -406.76159 0 1556100 -406.76159 -406.76159 9.147643e-06 8.3188981e-06 6.3725682e-06 1.2751463e-05 -406.76159 0 1556200 -406.76159 -406.76159 3.1004408e-09 3.7535498e-09 1.465606e-08 -9.1082874e-09 -406.76159 0 1556300 -406.76159 -406.76159 -5.4409146e-08 -1.0098048e-07 6.0780434e-08 -1.2302739e-07 -406.76159 0 1556352 -406.76159 -406.76159 1.1162069e-08 1.2349741e-08 2.5303989e-09 1.8606067e-08 -406.76159 0 Loop time of 0.352976 on 1 procs for 821 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.761178576 -406.761590536 -406.761590536 Force two-norm initial, final = 0.264724 2.20837e-11 Force max component initial, final = 0.251181 1.59633e-11 Final line search alpha, max atom move = 1 1.59633e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28512 | 0.28512 | 0.28512 | 0.0 | 80.78 Neigh | 0.011534 | 0.011534 | 0.011534 | 0.0 | 3.27 Comm | 0.014059 | 0.014059 | 0.014059 | 0.0 | 3.98 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.18 Other | | 0.04154 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556352 -406.79345 -406.79345 -155.85933 42.864436 -12.302299 -498.14012 -406.79345 0 1556400 -406.79448 -406.79448 -7.6008213 -12.426281 -24.471933 14.09575 -406.79448 0 1556500 -406.79453 -406.79453 0.92896277 -2.613927 2.2471426 3.1536727 -406.79453 0 1556600 -406.79453 -406.79453 -0.00023425214 -0.18840865 0.43544975 -0.24774386 -406.79453 0 1556700 -406.79453 -406.79453 0.020970039 0.049183204 -0.51608648 0.52981339 -406.79453 0 1556800 -406.79453 -406.79453 0.0011356435 -0.0010186961 0.0017171323 0.0027084942 -406.79453 0 1556899 -406.79453 -406.79453 1.3643729e-06 6.4853541e-06 -9.249254e-06 6.8570187e-06 -406.79453 0 Loop time of 0.257508 on 1 procs for 547 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 = -406.793447757 -406.79453038 -406.79453038 Force two-norm initial, final = 0.448897 1.70064e-08 Force max component initial, final = 0.427341 7.93354e-09 Final line search alpha, max atom move = 1 7.93354e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20107 | 0.20107 | 0.20107 | 0.0 | 78.08 Neigh | 0.014395 | 0.014395 | 0.014395 | 0.0 | 5.59 Comm | 0.010859 | 0.010859 | 0.010859 | 0.0 | 4.22 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.17 Other | | 0.03067 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556899 -406.84184 -406.84184 -172.3439 133.99206 0.79824901 -651.822 -406.84184 0 1556900 -406.84194 -406.84194 156.20799 251.13902 179.98439 37.500567 -406.84194 0 1557000 -406.8437 -406.8437 -3.7665668 -4.1904102 -26.953889 19.844599 -406.8437 0 1557100 -406.84371 -406.84371 -0.025463533 -0.17051001 -0.019988877 0.11410829 -406.84371 0 1557200 -406.84371 -406.84371 -0.033985891 0.312855 -0.26508283 -0.14972984 -406.84371 0 1557300 -406.84371 -406.84371 0.0092945538 -0.0054998972 0.0048408158 0.028542743 -406.84371 0 1557400 -406.84371 -406.84371 -3.4865806e-05 0.00030346067 -0.00030548722 -0.00010257087 -406.84371 0 1557500 -406.84371 -406.84371 -6.1490037e-06 -6.769318e-06 -5.1504358e-06 -6.5272573e-06 -406.84371 0 1557524 -406.84371 -406.84371 -2.8912554e-07 -1.895557e-06 1.5626326e-06 -5.3445223e-07 -406.84371 0 Loop time of 0.296016 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.841844171 -406.843706691 -406.843706691 Force two-norm initial, final = 0.595685 2.38389e-09 Force max component initial, final = 0.559091 1.62544e-09 Final line search alpha, max atom move = 1 1.62544e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23037 | 0.23037 | 0.23037 | 0.0 | 77.82 Neigh | 0.017161 | 0.017161 | 0.017161 | 0.0 | 5.80 Comm | 0.012379 | 0.012379 | 0.012379 | 0.0 | 4.18 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.04 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.17 Other | | 0.0355 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557524 -406.90958 -406.90958 -145.64228 293.21632 27.637129 -757.78027 -406.90958 0 1557600 -406.91217 -406.91217 -21.409553 -42.464308 -15.615085 -6.1492658 -406.91217 0 1557700 -406.91221 -406.91221 6.6038713 11.116773 10.129861 -1.4350201 -406.91221 0 1557800 -406.91221 -406.91221 -0.37062612 -1.716216 -0.15517595 0.75951357 -406.91221 0 1557900 -406.91221 -406.91221 -0.0019386148 0.040471645 -0.027834684 -0.018452805 -406.91221 0 1558000 -406.91221 -406.91221 0.0028104168 0.0028082187 0.0024816177 0.0031414139 -406.91221 0 1558100 -406.91221 -406.91221 4.6347892e-05 2.11814e-05 6.9921356e-05 4.7940919e-05 -406.91221 0 1558200 -406.91221 -406.91221 2.7440551e-07 3.9416064e-07 2.1467066e-07 2.1438523e-07 -406.91221 0 1558285 -406.91221 -406.91221 -1.0981203e-08 -7.0368753e-08 -1.5349222e-08 5.2774366e-08 -406.91221 0 Loop time of 0.355939 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.909576694 -406.912214361 -406.912214361 Force two-norm initial, final = 0.724997 7.68892e-11 Force max component initial, final = 0.649845 6.03237e-11 Final line search alpha, max atom move = 1 6.03237e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28208 | 0.28208 | 0.28208 | 0.0 | 79.25 Neigh | 0.014413 | 0.014413 | 0.014413 | 0.0 | 4.05 Comm | 0.014678 | 0.014678 | 0.014678 | 0.0 | 4.12 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.17 Other | | 0.04406 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558285 -406.9999 -406.9999 -76.20573 507.64155 70.313581 -806.57233 -406.9999 0 1558300 -407.00256 -407.00256 -36.643317 -26.997903 -45.103683 -37.828367 -407.00256 0 1558400 -407.00297 -407.00297 27.571172 2.5409556 27.391581 52.78098 -407.00297 0 1558500 -407.00299 -407.00299 -0.28124983 -0.55715844 -0.10798398 -0.17860708 -407.00299 0 1558600 -407.00299 -407.00299 0.058523677 0.11480887 0.49219434 -0.43143218 -407.00299 0 1558700 -407.00299 -407.00299 0.0055938602 -0.12102202 -0.0038535036 0.14165711 -407.00299 0 1558800 -407.00299 -407.00299 3.0636902e-05 -0.00064562267 0.00035081876 0.00038671462 -407.00299 0 1558900 -407.00299 -407.00299 4.4442705e-07 1.1211743e-06 -6.1177305e-07 8.2387995e-07 -407.00299 0 1559000 -407.00299 -407.00299 -1.1488229e-07 -1.209152e-07 -1.178789e-07 -1.0585276e-07 -407.00299 0 1559100 -407.00299 -407.00299 1.6200077e-08 1.9966098e-08 2.6587797e-08 2.0463347e-09 -407.00299 0 1559173 -407.00299 -407.00299 9.8761586e-10 6.4015311e-09 1.4110956e-09 -4.8497791e-09 -407.00299 0 Loop time of 0.395038 on 1 procs for 888 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.999901565 -407.002989056 -407.002989056 Force two-norm initial, final = 0.846456 7.602e-12 Force max component initial, final = 0.691543 5.48615e-12 Final line search alpha, max atom move = 1 5.48615e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31679 | 0.31679 | 0.31679 | 0.0 | 80.19 Neigh | 0.013828 | 0.013828 | 0.013828 | 0.0 | 3.50 Comm | 0.016022 | 0.016022 | 0.016022 | 0.0 | 4.06 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.18 Other | | 0.04754 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559173 -407.11299 -407.11299 63.667735 801.04277 140.33315 -750.37272 -407.11299 0 1559200 -407.11558 -407.11558 -181.75869 -154.74174 -116.16537 -274.36896 -407.11558 0 1559300 -407.11579 -407.11579 -20.855714 -1.4167236 -47.07004 -14.080377 -407.11579 0 1559400 -407.1158 -407.1158 -1.0374434 -0.63920983 -1.5065242 -0.96659632 -407.1158 0 1559500 -407.1158 -407.1158 -0.12779174 -0.86517147 0.16340509 0.31839114 -407.1158 0 1559600 -407.1158 -407.1158 0.049052991 0.026296249 0.101741 0.019121726 -407.1158 0 1559700 -407.1158 -407.1158 1.9677555e-05 6.1604964e-05 -5.0496231e-05 4.7923932e-05 -407.1158 0 1559800 -407.1158 -407.1158 1.3139192e-07 5.914346e-07 -6.2921454e-07 4.3195569e-07 -407.1158 0 1559900 -407.1158 -407.1158 1.0825505e-08 2.7221278e-08 -3.8659628e-09 9.1212004e-09 -407.1158 0 1559947 -407.1158 -407.1158 -2.2577028e-09 -1.2702295e-09 -2.4965531e-09 -3.0063257e-09 -407.1158 0 Loop time of 0.372977 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.112988821 -407.115795849 -407.115795849 Force two-norm initial, final = 0.969399 5.50945e-12 Force max component initial, final = 0.686684 2.57801e-12 Final line search alpha, max atom move = 1 2.57801e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28959 | 0.28959 | 0.28959 | 0.0 | 77.64 Neigh | 0.018881 | 0.018881 | 0.018881 | 0.0 | 5.06 Comm | 0.015971 | 0.015971 | 0.015971 | 0.0 | 4.28 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.19 Other | | 0.04771 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9350 Ave neighs/atom = 80.6034 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559947 -407.24367 -407.24367 307.61919 1258.2374 228.34963 -563.72944 -407.24367 0 1560000 -407.24556 -407.24556 -4.8437929 10.075756 6.9097863 -31.516921 -407.24556 0 1560100 -407.24562 -407.24562 -3.8676133 0.21385925 2.3481903 -14.164889 -407.24562 0 1560200 -407.24562 -407.24562 -2.3976869 -2.1838325 -4.8678323 -0.14139581 -407.24562 0 1560300 -407.24562 -407.24562 1.5199533 -0.37567612 4.1375973 0.79793881 -407.24562 0 1560400 -407.24562 -407.24562 0.019065519 -0.028071047 -0.0044456596 0.089713264 -407.24562 0 1560500 -407.24562 -407.24562 0.019354582 0.022198387 0.021037102 0.014828257 -407.24562 0 1560600 -407.24562 -407.24562 0.0049941142 0.0055162286 0.0039878705 0.0054782435 -407.24562 0 1560616 -407.24562 -407.24562 0.0055286289 0.0020713392 0.002986391 0.011528157 -407.24562 0 Loop time of 0.308088 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.243669472 -407.245623601 -407.245623601 Force two-norm initial, final = 1.2079 1.07636e-05 Force max component initial, final = 1.07854 9.88717e-06 Final line search alpha, max atom move = 1 9.88717e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23459 | 0.23459 | 0.23459 | 0.0 | 76.14 Neigh | 0.02218 | 0.02218 | 0.02218 | 0.0 | 7.20 Comm | 0.013399 | 0.013399 | 0.013399 | 0.0 | 4.35 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.04 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.17 Other | | 0.03728 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560616 -407.38367 -407.38367 617.84144 1830.0832 313.61886 -290.17774 -407.38367 0 1560700 -407.38496 -407.38496 -12.789437 -41.829758 1.4415969 2.0198505 -407.38496 0 1560800 -407.38498 -407.38498 -8.4064777 -12.613982 -11.272121 -1.3333305 -407.38498 0 1560900 -407.38498 -407.38498 -3.6399098 -15.474185 -6.4583513 11.012807 -407.38498 0 1561000 -407.38498 -407.38498 -0.02468397 -0.024578051 -0.0019213074 -0.047552552 -407.38498 0 1561100 -407.38498 -407.38498 -0.0035787818 -0.0016641089 -0.0039536395 -0.005118597 -407.38498 0 1561200 -407.38498 -407.38498 -7.0185814e-07 -2.3494144e-06 -1.0788573e-05 1.1032413e-05 -407.38498 0 1561276 -407.38498 -407.38498 3.2514028e-08 1.5186537e-07 -1.6318518e-07 1.0886189e-07 -407.38498 0 Loop time of 0.304411 on 1 procs for 660 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.383670355 -407.384979347 -407.384979347 Force two-norm initial, final = 1.61363 2.18778e-10 Force max component initial, final = 1.56895 1.39987e-10 Final line search alpha, max atom move = 1 1.39987e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23171 | 0.23171 | 0.23171 | 0.0 | 76.12 Neigh | 0.022855 | 0.022855 | 0.022855 | 0.0 | 7.51 Comm | 0.013078 | 0.013078 | 0.013078 | 0.0 | 4.30 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.17 Other | | 0.03617 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 91 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561276 -407.52622 -407.52622 872.83424 2264.265 378.27654 -24.038773 -407.52622 0 1561300 -407.52745 -407.52745 0.025234227 12.797785 -7.0501275 -5.6719545 -407.52745 0 1561400 -407.52747 -407.52747 1.1151579 11.819944 -5.2863993 -3.1880709 -407.52747 0 1561500 -407.52747 -407.52747 -1.6405853 -2.0444107 -1.5189988 -1.3583466 -407.52747 0 1561600 -407.52747 -407.52747 -0.048335313 -0.088680347 -0.032432811 -0.023892781 -407.52747 0 1561608 -407.52747 -407.52747 -0.00040361708 -0.0037302097 0.012614424 -0.010095065 -407.52747 0 Loop time of 0.15755 on 1 procs for 332 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.526217841 -407.527471617 -407.527471617 Force two-norm initial, final = 1.96933 1.53917e-05 Force max component initial, final = 1.94195 1.08284e-05 Final line search alpha, max atom move = 1 1.08284e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1235 | 0.1235 | 0.1235 | 0.0 | 78.39 Neigh | 0.0079243 | 0.0079243 | 0.0079243 | 0.0 | 5.03 Comm | 0.0065491 | 0.0065491 | 0.0065491 | 0.0 | 4.16 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.04 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.17 Other | | 0.01924 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3177 ave 3177 max 3177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561608 -407.66444 -407.66444 487.84925 1425.6918 313.34453 -275.48855 -407.66444 0 1561700 -407.66612 -407.66612 -9.0708876 -8.1996833 -4.3478883 -14.665091 -407.66612 0 1561800 -407.66615 -407.66615 0.68608158 2.1511782 1.1897534 -1.2826868 -407.66615 0 1561900 -407.66616 -407.66616 0.32921651 0.17151416 0.08089249 0.73524289 -407.66616 0 1562000 -407.66616 -407.66616 -0.20887804 -0.32626573 0.16500071 -0.46536911 -407.66616 0 1562100 -407.66616 -407.66616 -0.15337939 0.07665686 -0.15400821 -0.38278681 -407.66616 0 1562200 -407.66616 -407.66616 -0.12511942 0.0064222096 -0.15552812 -0.22625235 -407.66616 0 1562300 -407.66616 -407.66616 -0.018855815 -0.0072127113 -0.017507423 -0.031847311 -407.66616 0 1562400 -407.66616 -407.66616 -0.0001610999 -0.00012726281 -0.0001308436 -0.00022519327 -407.66616 0 1562500 -407.66616 -407.66616 -1.7503101e-05 -3.3861174e-05 1.7762895e-06 -2.0424419e-05 -407.66616 0 1562504 -407.66616 -407.66616 6.1805888e-05 8.3383062e-05 8.3287018e-05 1.8747584e-05 -407.66616 0 Loop time of 0.415998 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.664440711 -407.666159654 -407.666159654 Force two-norm initial, final = 1.28143 1.02904e-07 Force max component initial, final = 1.22349 7.15227e-08 Final line search alpha, max atom move = 1 7.15227e-08 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32798 | 0.32798 | 0.32798 | 0.0 | 78.84 Neigh | 0.019748 | 0.019748 | 0.019748 | 0.0 | 4.75 Comm | 0.017248 | 0.017248 | 0.017248 | 0.0 | 4.15 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.17 Other | | 0.05018 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562504 -407.7892 -407.7892 -502.37256 -631.73195 152.7234 -1028.1091 -407.7892 0 1562600 -407.7957 -407.7957 -53.563525 23.730582 -151.57208 -32.849071 -407.7957 0 1562700 -407.79578 -407.79578 -2.8500865 -0.80073742 -12.13329 4.383768 -407.79578 0 1562800 -407.79579 -407.79579 3.8735088 8.9653699 -5.1352425 7.7903991 -407.79579 0 1562900 -407.7958 -407.7958 1.6187558 1.1784382 2.21115 1.4666793 -407.7958 0 1563000 -407.7958 -407.7958 -0.087074068 -0.11117321 0.38352079 -0.53356978 -407.7958 0 1563100 -407.7958 -407.7958 -0.011186961 -0.040437937 0.046813093 -0.03993604 -407.7958 0 1563141 -407.7958 -407.7958 0.0086338899 -0.037625905 0.031475277 0.032052297 -407.7958 0 Loop time of 0.311416 on 1 procs for 637 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.789200989 -407.795800177 -407.795800177 Force two-norm initial, final = 1.08964 5.23049e-05 Force max component initial, final = 0.882594 3.22948e-05 Final line search alpha, max atom move = 1 3.22948e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23378 | 0.23378 | 0.23378 | 0.0 | 75.07 Neigh | 0.027215 | 0.027215 | 0.027215 | 0.0 | 8.74 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 4.29 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.16 Other | | 0.03648 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9359 ave 9359 max 9359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9359 Ave neighs/atom = 80.681 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563141 -407.90134 -407.90134 -1085.4597 -1922.7354 87.447315 -1421.0909 -407.90134 0 1563200 -407.91161 -407.91161 72.631534 40.52826 68.194138 109.1722 -407.91161 0 1563300 -407.91213 -407.91213 1.5804428 8.1639467 -0.33202279 -3.0905955 -407.91213 0 1563400 -407.91214 -407.91214 -0.55013625 -0.14498521 -1.6590811 0.1536576 -407.91214 0 1563500 -407.91214 -407.91214 0.1016307 0.11338403 0.11131481 0.080193272 -407.91214 0 1563600 -407.91214 -407.91214 0.044915977 0.063786167 0.01451569 0.056446074 -407.91214 0 1563700 -407.91214 -407.91214 0.0023427726 0.002972935 0.00079517222 0.0032602107 -407.91214 0 1563800 -407.91214 -407.91214 -0.00054494692 0.0011747492 0.001043449 -0.0038530389 -407.91214 0 1563836 -407.91214 -407.91214 0.0021936354 0.0026346857 0.0024712908 0.0014749297 -407.91214 0 Loop time of 0.333258 on 1 procs for 695 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.901341935 -407.912136849 -407.912136849 Force two-norm initial, final = 2.0905 3.37016e-06 Force max component initial, final = 1.65001 2.26116e-06 Final line search alpha, max atom move = 1 2.26116e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24992 | 0.24992 | 0.24992 | 0.0 | 74.99 Neigh | 0.02816 | 0.02816 | 0.02816 | 0.0 | 8.45 Comm | 0.014774 | 0.014774 | 0.014774 | 0.0 | 4.43 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.16 Other | | 0.03976 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9355 Ave neighs/atom = 80.6466 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563836 -407.99783 -407.99783 -980.67655 -1869.9741 142.88628 -1214.9418 -407.99783 0 1563900 -408.00594 -408.00594 -38.002094 43.720434 -64.629226 -93.097491 -408.00594 0 1564000 -408.00617 -408.00617 0.73706703 13.880899 -7.0470853 -4.6226128 -408.00617 0 1564100 -408.00618 -408.00618 0.049537838 0.37792787 1.7556395 -1.9849539 -408.00618 0 1564200 -408.00618 -408.00618 -0.79951366 -0.95885728 -1.6551147 0.21543097 -408.00618 0 1564300 -408.00618 -408.00618 0.1911688 0.40012228 0.170389 0.0029951243 -408.00618 0 1564400 -408.00618 -408.00618 0.16315658 0.35930099 0.20505248 -0.074883726 -408.00618 0 1564500 -408.00618 -408.00618 0.047885714 0.13405471 0.0068653488 0.0027370892 -408.00618 0 1564600 -408.00618 -408.00618 -0.0038246997 0.0042233073 0.053455622 -0.069153028 -408.00618 0 1564700 -408.00618 -408.00618 -0.018919245 -0.019474726 -0.023803237 -0.013479771 -408.00618 0 1564800 -408.00618 -408.00618 -0.0055435816 0.0083027421 -0.0044091375 -0.020524349 -408.00618 0 1564900 -408.00618 -408.00618 0.00076203336 0.00087719084 -0.0012269711 0.0026358803 -408.00618 0 1565000 -408.00618 -408.00618 -3.0345777e-06 -1.2475466e-05 4.1748252e-06 -8.0309273e-07 -408.00618 0 1565100 -408.00618 -408.00618 -1.4292454e-09 -1.5378716e-09 -2.300534e-08 2.0255475e-08 -408.00618 0 1565152 -408.00618 -408.00618 2.9823398e-09 1.7424706e-09 6.7302115e-10 6.5315278e-09 -408.00618 0 Loop time of 0.667512 on 1 procs for 1316 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.997832093 -408.006181028 -408.006181028 Force two-norm initial, final = 1.94711 6.1609e-12 Force max component initial, final = 1.60355 5.59926e-12 Final line search alpha, max atom move = 1 5.59926e-12 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52508 | 0.52508 | 0.52508 | 0.0 | 78.66 Neigh | 0.029017 | 0.029017 | 0.029017 | 0.0 | 4.35 Comm | 0.02767 | 0.02767 | 0.02767 | 0.0 | 4.15 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.18 Other | | 0.08435 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565152 -408.06448 -408.06448 -689.87354 -1455.1383 233.28258 -847.76491 -408.06448 0 1565200 -408.06866 -408.06866 -115.87679 -28.095203 -221.5659 -97.969276 -408.06866 0 1565300 -408.06888 -408.06888 3.6670627 25.012499 -5.1466309 -8.8646799 -408.06888 0 1565400 -408.06889 -408.06889 4.3000544 4.4086969 2.2556446 6.2358219 -408.06889 0 1565500 -408.06889 -408.06889 -0.065189448 -0.057458894 -0.055249692 -0.082859759 -408.06889 0 1565593 -408.06889 -408.06889 0.0030506214 0.0026457766 0.0026139341 0.0038921536 -408.06889 0 Loop time of 0.203915 on 1 procs for 441 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.064475187 -408.068894348 -408.068894348 Force two-norm initial, final = 1.47791 5.10667e-06 Force max component initial, final = 1.24701 3.33477e-06 Final line search alpha, max atom move = 1 3.33477e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15468 | 0.15468 | 0.15468 | 0.0 | 75.86 Neigh | 0.016767 | 0.016767 | 0.016767 | 0.0 | 8.22 Comm | 0.0086825 | 0.0086825 | 0.0086825 | 0.0 | 4.26 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.16 Other | | 0.02339 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 64 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565593 -408.09724 -408.09724 -351.05492 -952.00153 331.55433 -432.71755 -408.09724 0 1565600 -408.09836 -408.09836 81.414397 -332.09702 362.28766 214.05255 -408.09836 0 1565700 -408.09881 -408.09881 -2.5507167 -2.3955866 -0.99631904 -4.2602444 -408.09881 0 1565800 -408.09883 -408.09883 0.57250863 -3.0646429 2.7001634 2.0820054 -408.09883 0 1565900 -408.09883 -408.09883 0.048709006 0.036276777 -0.082347998 0.19219824 -408.09883 0 1566000 -408.09883 -408.09883 0.0006406294 0.00082534174 -0.0005643274 0.0016608739 -408.09883 0 1566100 -408.09883 -408.09883 0.00011412947 0.00012224028 0.00011123963 0.0001089085 -408.09883 0 1566200 -408.09883 -408.09883 1.1179955e-08 5.7221565e-08 2.1280481e-07 -2.3648651e-07 -408.09883 0 1566213 -408.09883 -408.09883 1.0204222e-08 6.3229183e-08 -6.7066674e-08 3.4450157e-08 -408.09883 0 Loop time of 0.2908 on 1 procs for 620 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 = -408.097237631 -408.098827142 -408.098827142 Force two-norm initial, final = 0.950299 3.01083e-10 Force max component initial, final = 0.815475 5.74098e-11 Final line search alpha, max atom move = 1 5.74098e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22735 | 0.22735 | 0.22735 | 0.0 | 78.18 Neigh | 0.016708 | 0.016708 | 0.016708 | 0.0 | 5.75 Comm | 0.011889 | 0.011889 | 0.011889 | 0.0 | 4.09 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.04 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.17 Other | | 0.03423 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566213 -408.1022 -408.1022 -30.90272 -14.236098 -33.934427 -44.537636 -408.1022 0 1566300 -408.10221 -408.10221 -0.1111572 -0.16008827 0.90096825 -1.0743516 -408.10221 0 1566400 -408.10221 -408.10221 0.83714528 0.59175445 0.90678451 1.0128969 -408.10221 0 1566500 -408.10221 -408.10221 -0.07933158 -0.10820993 -0.071759088 -0.05802572 -408.10221 0 1566600 -408.10221 -408.10221 -0.016545566 -0.060336858 0.032268209 -0.02156805 -408.10221 0 1566700 -408.10221 -408.10221 -0.0078528768 -0.0063366989 -0.010227205 -0.0069947265 -408.10221 0 1566800 -408.10221 -408.10221 -0.0020373858 -0.0027158724 -0.0015015994 -0.0018946857 -408.10221 0 1566900 -408.10221 -408.10221 -0.00056999504 -0.00042119764 -0.00075755358 -0.0005312339 -408.10221 0 1566936 -408.10221 -408.10221 -0.00015913105 -0.00015797247 -0.00015249874 -0.00016692195 -408.10221 0 Loop time of 0.300577 on 1 procs for 723 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.102199165 -408.102209512 -408.102209512 Force two-norm initial, final = 0.0509121 2.58413e-07 Force max component initial, final = 0.038142 1.42951e-07 Final line search alpha, max atom move = 1 1.42951e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24605 | 0.24605 | 0.24605 | 0.0 | 81.86 Neigh | 0.0019529 | 0.0019529 | 0.0019529 | 0.0 | 0.65 Comm | 0.012486 | 0.012486 | 0.012486 | 0.0 | 4.15 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.04 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.19 Other | | 0.03942 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1566936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566936 -408.10357 -408.10357 -35.511176 -504.044 414.644 -17.133528 -408.10357 0 1567000 -408.10401 -408.10401 -5.1389568 2.6884259 -9.9876084 -8.1176879 -408.10401 0 1567100 -408.10402 -408.10402 -2.4005306 -4.6845325 9.4239911 -11.94105 -408.10402 0 1567200 -408.10402 -408.10402 -0.21972676 0.011968718 -0.38089611 -0.2902529 -408.10402 0 1567300 -408.10402 -408.10402 0.00069958056 0.0035284433 -0.011552916 0.010123214 -408.10402 0 1567400 -408.10402 -408.10402 8.548879e-05 0.00036292832 -5.0278129e-05 -5.6183815e-05 -408.10402 0 1567405 -408.10402 -408.10402 -7.5199264e-06 -2.360517e-05 -4.4921555e-05 4.5966946e-05 -408.10402 0 Loop time of 0.214768 on 1 procs for 469 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.103569418 -408.104022033 -408.104022033 Force two-norm initial, final = 0.562852 1.85258e-07 Force max component initial, final = 0.431653 4.45556e-08 Final line search alpha, max atom move = 1 4.45556e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17165 | 0.17165 | 0.17165 | 0.0 | 79.92 Neigh | 0.0049937 | 0.0049937 | 0.0049937 | 0.0 | 2.33 Comm | 0.0088739 | 0.0088739 | 0.0088739 | 0.0 | 4.13 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.04 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.18 Other | | 0.02877 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567405 -408.08088 -408.08088 235.67601 -225.23756 603.86967 328.39592 -408.08088 0 1567500 -408.08151 -408.08151 1.7169884 1.9854011 1.8027191 1.3628451 -408.08151 0 1567600 -408.08152 -408.08152 0.94502086 1.9052829 2.433828 -1.5040483 -408.08152 0 1567700 -408.08152 -408.08152 0.13574168 0.073078662 0.050057573 0.2840888 -408.08152 0 1567800 -408.08152 -408.08152 -0.00068346984 -0.056253175 0.1350201 -0.080817337 -408.08152 0 1567868 -408.08152 -408.08152 0.0078059378 0.019864489 -0.0054559627 0.0090092871 -408.08152 0 Loop time of 0.222776 on 1 procs for 463 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.080878779 -408.081518158 -408.081518158 Force two-norm initial, final = 0.625779 2.18132e-05 Force max component initial, final = 0.517132 1.70189e-05 Final line search alpha, max atom move = 1 1.70189e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16953 | 0.16953 | 0.16953 | 0.0 | 76.10 Neigh | 0.013787 | 0.013787 | 0.013787 | 0.0 | 6.19 Comm | 0.0098183 | 0.0098183 | 0.0098183 | 0.0 | 4.41 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.04 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.18 Other | | 0.02915 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567868 -408.03559 -408.03559 446.06892 -85.829492 825.78584 598.2504 -408.03559 0 1567900 -408.03696 -408.03696 -45.395088 -7.5876255 -87.671609 -40.926029 -408.03696 0 1568000 -408.03706 -408.03706 15.220409 16.80194 6.9705405 21.888746 -408.03706 0 1568100 -408.03707 -408.03707 -0.17143335 0.37976662 -0.36653607 -0.52753059 -408.03707 0 1568200 -408.03707 -408.03707 -0.061978544 -0.11207636 0.1157806 -0.18963987 -408.03707 0 1568300 -408.03707 -408.03707 -0.013587125 -0.053222666 -0.059937831 0.072399123 -408.03707 0 1568400 -408.03707 -408.03707 -0.0018714799 0.0016929748 -0.0015532448 -0.0057541698 -408.03707 0 1568500 -408.03707 -408.03707 -0.00019111196 -0.00022528684 -3.5056692e-05 -0.00031299234 -408.03707 0 1568600 -408.03707 -408.03707 -1.8441853e-07 -5.3967469e-07 -4.8331818e-07 4.6973728e-07 -408.03707 0 1568700 -408.03707 -408.03707 2.0199154e-08 1.2194951e-08 2.4962804e-08 2.3439708e-08 -408.03707 0 1568764 -408.03707 -408.03707 -2.4212414e-09 -2.3271503e-09 -2.6246166e-09 -2.3119573e-09 -408.03707 0 Loop time of 0.40003 on 1 procs for 896 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.035588275 -408.037066398 -408.037066398 Force two-norm initial, final = 0.888516 4.38097e-12 Force max component initial, final = 0.707284 2.24768e-12 Final line search alpha, max atom move = 1 2.24768e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31288 | 0.31288 | 0.31288 | 0.0 | 78.21 Neigh | 0.016653 | 0.016653 | 0.016653 | 0.0 | 4.16 Comm | 0.017387 | 0.017387 | 0.017387 | 0.0 | 4.35 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.04 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.18 Other | | 0.05226 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9365 ave 9365 max 9365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9365 Ave neighs/atom = 80.7328 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568764 -407.97154 -407.97154 625.48335 54.821275 1015.8512 805.77755 -407.97154 0 1568800 -407.97387 -407.97387 10.721413 21.667425 33.45899 -22.962177 -407.97387 0 1568900 -407.97403 -407.97403 -1.9947703 -8.5017842 -1.7242138 4.2416872 -407.97403 0 1569000 -407.97403 -407.97403 -2.0428815 -4.3653042 0.33092168 -2.0942621 -407.97403 0 1569100 -407.97403 -407.97403 0.66230695 0.80970106 0.67756719 0.49965259 -407.97403 0 1569200 -407.97403 -407.97403 0.0016763319 0.020734549 0.019374428 -0.035079981 -407.97403 0 1569300 -407.97403 -407.97403 0.00031979294 9.0653964e-06 -0.00017528817 0.0011256016 -407.97403 0 1569400 -407.97403 -407.97403 -7.1424942e-06 2.3869373e-05 -5.9158954e-05 1.3862099e-05 -407.97403 0 1569500 -407.97403 -407.97403 -1.1389467e-08 -1.4578615e-08 1.2551577e-08 -3.2141362e-08 -407.97403 0 1569600 -407.97403 -407.97403 -2.1411565e-08 -2.3925028e-08 -1.1030311e-08 -2.9279354e-08 -407.97403 0 1569689 -407.97403 -407.97403 -3.5358185e-09 -4.0350335e-10 -3.3950305e-09 -6.8089216e-09 -407.97403 0 Loop time of 0.407961 on 1 procs for 925 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.971541751 -407.974027678 -407.974027678 Force two-norm initial, final = 1.12863 6.9144e-12 Force max component initial, final = 0.870322 5.8347e-12 Final line search alpha, max atom move = 1 5.8347e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31929 | 0.31929 | 0.31929 | 0.0 | 78.26 Neigh | 0.017341 | 0.017341 | 0.017341 | 0.0 | 4.25 Comm | 0.017737 | 0.017737 | 0.017737 | 0.0 | 4.35 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.18 Other | | 0.05271 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569689 -407.89426 -407.89426 779.22985 204.82035 1175.6294 957.23976 -407.89426 0 1569700 -407.89712 -407.89712 23.811324 -412.29731 239.27835 244.45293 -407.89712 0 1569800 -407.89782 -407.89782 -18.662327 -22.72104 3.0805493 -36.346491 -407.89782 0 1569900 -407.89783 -407.89783 0.24442586 -0.95347125 -1.2985934 2.9853422 -407.89783 0 1570000 -407.89783 -407.89783 -0.1139414 -0.16978907 0.13687943 -0.30891456 -407.89783 0 1570100 -407.89783 -407.89783 0.0077193348 0.0023867454 0.013294894 0.0074763646 -407.89783 0 1570200 -407.89783 -407.89783 1.91527e-06 3.1472817e-06 7.2890668e-07 1.8696215e-06 -407.89783 0 1570300 -407.89783 -407.89783 3.1273809e-09 4.5230234e-08 1.9162155e-08 -5.5010246e-08 -407.89783 0 1570388 -407.89783 -407.89783 8.4087865e-10 -2.6357932e-09 3.7141855e-10 4.7870106e-09 -407.89783 0 Loop time of 0.291519 on 1 procs for 699 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.894264415 -407.897826931 -407.897826931 Force two-norm initial, final = 1.3314 5.3457e-12 Force max component initial, final = 1.00761 4.10406e-12 Final line search alpha, max atom move = 1 4.10406e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22498 | 0.22498 | 0.22498 | 0.0 | 77.17 Neigh | 0.01649 | 0.01649 | 0.01649 | 0.0 | 5.66 Comm | 0.012873 | 0.012873 | 0.012873 | 0.0 | 4.42 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.04 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.17 Other | | 0.03655 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570388 -407.81239 -407.81239 782.11194 235.2341 1153.1512 957.95049 -407.81239 0 1570400 -407.81548 -407.81548 -202.57976 53.877189 -70.865803 -590.75068 -407.81548 0 1570500 -407.81624 -407.81624 -0.41745342 -2.2662775 -1.8608571 2.8747743 -407.81624 0 1570600 -407.81627 -407.81627 1.5416524 2.3933929 2.8483978 -0.61683364 -407.81627 0 1570700 -407.81627 -407.81627 0.20930613 0.31470508 0.10603495 0.20717835 -407.81627 0 1570800 -407.81627 -407.81627 -0.15138344 -0.091330673 -0.40905026 0.046230628 -407.81627 0 1570900 -407.81627 -407.81627 -0.00034454293 -0.0040886161 0.0019785952 0.0010763921 -407.81627 0 1571000 -407.81627 -407.81627 5.3988663e-05 7.8257663e-05 -5.8590234e-05 0.00014229856 -407.81627 0 1571100 -407.81627 -407.81627 5.3932383e-09 -1.415908e-08 9.5428835e-09 2.0795912e-08 -407.81627 0 1571200 -407.81627 -407.81627 -8.1488144e-10 7.4248378e-10 1.8193311e-10 -3.3690612e-09 -407.81627 0 1571277 -407.81627 -407.81627 7.1597243e-10 1.3227676e-10 1.4471187e-09 5.6852177e-10 -407.81627 0 Loop time of 0.379545 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.812386842 -407.816269708 -407.816269708 Force two-norm initial, final = 1.32138 1.76493e-12 Force max component initial, final = 0.988839 1.24104e-12 Final line search alpha, max atom move = 1 1.24104e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29051 | 0.29051 | 0.29051 | 0.0 | 76.54 Neigh | 0.023424 | 0.023424 | 0.023424 | 0.0 | 6.17 Comm | 0.017006 | 0.017006 | 0.017006 | 0.0 | 4.48 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.17 Other | | 0.04783 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 95 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571277 -407.73909 -407.73909 579.24449 108.59416 868.98922 760.15009 -407.73909 0 1571300 -407.74159 -407.74159 -5.3388473 35.728326 -26.499538 -25.24533 -407.74159 0 1571400 -407.74197 -407.74197 -13.222225 -21.428369 -24.925413 6.6871056 -407.74197 0 1571500 -407.74198 -407.74198 0.03183607 0.80518054 1.3610618 -2.0707342 -407.74198 0 1571600 -407.74198 -407.74198 0.16234682 0.18914215 0.25219847 0.045699839 -407.74198 0 1571700 -407.74198 -407.74198 -0.062754378 -0.02106189 -0.17292797 0.0057267227 -407.74198 0 1571717 -407.74198 -407.74198 0.0046077821 0.013159267 0.01760973 -0.016945651 -407.74198 0 Loop time of 0.199516 on 1 procs for 440 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.739089668 -407.741981326 -407.741981326 Force two-norm initial, final = 1.0111 2.66373e-05 Force max component initial, final = 0.745587 1.51111e-05 Final line search alpha, max atom move = 1 1.51111e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14435 | 0.14435 | 0.14435 | 0.0 | 72.35 Neigh | 0.022388 | 0.022388 | 0.022388 | 0.0 | 11.22 Comm | 0.0091488 | 0.0091488 | 0.0091488 | 0.0 | 4.59 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.17 Other | | 0.02321 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571717 -407.6904 -407.6904 307.78155 -13.375455 465.47582 471.24427 -407.6904 0 1571800 -407.6917 -407.6917 -11.371339 5.6899223 -36.28593 -3.5180104 -407.6917 0 1571900 -407.69172 -407.69172 1.5909308 -0.77445098 2.9402986 2.6069447 -407.69172 0 1572000 -407.69172 -407.69172 -0.042346732 1.5620218 -1.6231461 -0.06591586 -407.69172 0 1572100 -407.69172 -407.69172 -0.1651994 0.48421569 -0.41339783 -0.56641604 -407.69172 0 1572200 -407.69172 -407.69172 0.0015575511 0.075542069 -0.071764725 0.00089530992 -407.69172 0 1572300 -407.69172 -407.69172 -0.017010147 -0.028649479 0.0033358105 -0.025716773 -407.69172 0 1572400 -407.69172 -407.69172 0.0064236277 0.0035438598 0.01023534 0.0054916833 -407.69172 0 1572500 -407.69172 -407.69172 0.0010314324 0.0031428701 -0.0019376371 0.0018890643 -407.69172 0 1572553 -407.69172 -407.69172 0.00039447114 0.0019024301 -0.0018430594 0.0011240428 -407.69172 0 Loop time of 0.34296 on 1 procs for 836 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.690395943 -407.691717908 -407.691717908 Force two-norm initial, final = 0.578336 2.78813e-06 Force max component initial, final = 0.404534 1.6338e-06 Final line search alpha, max atom move = 1 1.6338e-06 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26355 | 0.26355 | 0.26355 | 0.0 | 76.84 Neigh | 0.019203 | 0.019203 | 0.019203 | 0.0 | 5.60 Comm | 0.015494 | 0.015494 | 0.015494 | 0.0 | 4.52 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.04 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.19 Other | | 0.04395 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572553 -407.68077 -407.68077 62.34945 -38.61518 48.416632 177.2469 -407.68077 0 1572600 -407.68107 -407.68107 -8.8415429 -4.4582101 -19.045619 -3.0207994 -407.68107 0 1572700 -407.6811 -407.6811 -1.2407512 -2.5899267 0.18041408 -1.312741 -407.6811 0 1572800 -407.68111 -407.68111 -0.31272516 1.5766882 -1.5148982 -0.99996547 -407.68111 0 1572900 -407.68111 -407.68111 0.18307405 0.2969672 0.10074519 0.15150976 -407.68111 0 1573000 -407.68111 -407.68111 -0.0030390652 -0.0046796119 -0.0096732202 0.0052356364 -407.68111 0 1573100 -407.68111 -407.68111 -0.017876265 0.0015682562 -0.045352444 -0.0098446084 -407.68111 0 1573200 -407.68111 -407.68111 -0.0074135529 -0.0010850302 -0.009612478 -0.01154315 -407.68111 0 1573300 -407.68111 -407.68111 -1.9652936e-05 2.5870061e-05 -6.9218214e-05 -1.5610655e-05 -407.68111 0 1573400 -407.68111 -407.68111 -3.2496135e-09 1.0194961e-07 1.6104576e-07 -2.7274421e-07 -407.68111 0 1573450 -407.68111 -407.68111 -5.2862272e-09 -1.1411938e-08 -9.7664494e-09 5.3197063e-09 -407.68111 0 Loop time of 0.36702 on 1 procs for 897 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.680774762 -407.681105468 -407.681105468 Force two-norm initial, final = 0.167836 1.52439e-11 Force max component initial, final = 0.152213 9.80125e-12 Final line search alpha, max atom move = 1 9.80125e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28657 | 0.28657 | 0.28657 | 0.0 | 78.08 Neigh | 0.015247 | 0.015247 | 0.015247 | 0.0 | 4.15 Comm | 0.016288 | 0.016288 | 0.016288 | 0.0 | 4.44 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.04 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.20 Other | | 0.04803 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573450 -407.7122 -407.7122 -193.86793 -72.146713 -388.28401 -121.17307 -407.7122 0 1573500 -407.71277 -407.71277 2.1524069 0.75597496 7.4903132 -1.7890675 -407.71277 0 1573600 -407.71279 -407.71279 0.51496362 2.3068722 -4.8397166 4.0777353 -407.71279 0 1573700 -407.71279 -407.71279 0.0030901979 0.080723134 -0.040825256 -0.030627284 -407.71279 0 1573800 -407.71279 -407.71279 0.0094594641 0.012640314 0.010306031 0.0054320474 -407.71279 0 1573900 -407.71279 -407.71279 0.00040915249 0.0031415013 0.00010235309 -0.002016397 -407.71279 0 1574000 -407.71279 -407.71279 -1.8967393e-05 -1.6830326e-05 -1.9058809e-05 -2.1013044e-05 -407.71279 0 1574100 -407.71279 -407.71279 -4.8468502e-07 3.854958e-07 -2.4013754e-07 -1.5994133e-06 -407.71279 0 1574148 -407.71279 -407.71279 -2.547346e-09 6.8664163e-08 -1.4042987e-07 6.4123669e-08 -407.71279 0 Loop time of 0.299351 on 1 procs for 698 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.71219939 -407.712790174 -407.712790174 Force two-norm initial, final = 0.365122 1.48967e-10 Force max component initial, final = 0.333478 1.20611e-10 Final line search alpha, max atom move = 1 1.20611e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23656 | 0.23656 | 0.23656 | 0.0 | 79.02 Neigh | 0.010013 | 0.010013 | 0.010013 | 0.0 | 3.34 Comm | 0.013035 | 0.013035 | 0.013035 | 0.0 | 4.35 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.19 Other | | 0.03905 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574148 -407.77222 -407.77222 -504.04354 -229.25159 -849.33046 -433.54858 -407.77222 0 1574200 -407.77401 -407.77401 -13.812421 -18.433176 -7.7868202 -15.217267 -407.77401 0 1574300 -407.77405 -407.77405 -4.1809531 -3.0367475 -8.5633239 -0.94278789 -407.77405 0 1574400 -407.77405 -407.77405 -0.27359516 -0.94403129 -0.010660672 0.13390648 -407.77405 0 1574500 -407.77405 -407.77405 -0.10643901 -0.43965497 -0.16187739 0.28221532 -407.77405 0 1574600 -407.77405 -407.77405 -0.0033885969 0.025139399 0.001596371 -0.036901561 -407.77405 0 1574700 -407.77405 -407.77405 -0.0010454533 -0.0031152988 0.003043364 -0.0030644252 -407.77405 0 1574800 -407.77405 -407.77405 -0.00013290345 -0.0001281884 -0.00014398756 -0.00012653439 -407.77405 0 1574900 -407.77405 -407.77405 8.4618389e-07 9.5431949e-07 8.8006082e-07 7.0417136e-07 -407.77405 0 1575000 -407.77405 -407.77405 -2.2487868e-09 -5.9439336e-09 5.626413e-09 -6.4288398e-09 -407.77405 0 1575006 -407.77405 -407.77405 -2.6318372e-09 -1.2424321e-08 -1.7835083e-09 6.312318e-09 -407.77405 0 Loop time of 0.351535 on 1 procs for 858 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.772216627 -407.774046977 -407.774046977 Force two-norm initial, final = 0.857473 1.45239e-11 Force max component initial, final = 0.729318 1.06641e-11 Final line search alpha, max atom move = 1 1.06641e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27754 | 0.27754 | 0.27754 | 0.0 | 78.95 Neigh | 0.012928 | 0.012928 | 0.012928 | 0.0 | 3.68 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 4.31 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.04 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.19 Other | | 0.04509 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9393 Ave neighs/atom = 80.9741 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575006 -407.84424 -407.84424 -695.86026 -345.08226 -1133.6111 -608.88743 -407.84424 0 1575100 -407.84697 -407.84697 14.32315 18.039001 -10.789621 35.720069 -407.84697 0 1575200 -407.84698 -407.84698 0.2131843 0.30909462 0.19072602 0.13973225 -407.84698 0 1575300 -407.84698 -407.84698 -0.010989472 0.012628578 -0.033430882 -0.012166113 -407.84698 0 1575400 -407.84698 -407.84698 -0.048659741 -0.039533725 -0.023542438 -0.082903059 -407.84698 0 1575500 -407.84698 -407.84698 -0.0077470185 -0.012651532 -0.0053159206 -0.0052736025 -407.84698 0 1575600 -407.84698 -407.84698 -0.0005362812 0.00017741187 -0.001158925 -0.00062733048 -407.84698 0 1575696 -407.84698 -407.84698 -0.0021859568 -0.0020475757 -0.0017892354 -0.0027210595 -407.84698 0 Loop time of 0.319198 on 1 procs for 690 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.844236827 -407.846982601 -407.846982601 Force two-norm initial, final = 1.16181 3.68336e-06 Force max component initial, final = 0.973043 2.33458e-06 Final line search alpha, max atom move = 1 2.33458e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24901 | 0.24901 | 0.24901 | 0.0 | 78.01 Neigh | 0.012901 | 0.012901 | 0.012901 | 0.0 | 4.04 Comm | 0.013989 | 0.013989 | 0.013989 | 0.0 | 4.38 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.04 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.18 Other | | 0.04261 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575696 -407.91522 -407.91522 -683.7025 -298.81015 -1154.088 -598.20933 -407.91522 0 1575700 -407.91635 -407.91635 -841.40578 -1422.1553 -908.92242 -193.13966 -407.91635 0 1575800 -407.91777 -407.91777 1.3164917 2.5948769 1.6686316 -0.31403326 -407.91777 0 1575900 -407.91778 -407.91778 2.8697302 2.2957841 4.6288363 1.6845701 -407.91778 0 1576000 -407.91778 -407.91778 -0.014159 0.075256231 0.13661757 -0.2543508 -407.91778 0 1576100 -407.91778 -407.91778 0.043001098 0.1464454 0.1150353 -0.1324774 -407.91778 0 1576191 -407.91778 -407.91778 0.00016397172 0.00093830229 0.0011371939 -0.0015835811 -407.91778 0 Loop time of 0.217181 on 1 procs for 495 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.915222007 -407.917783773 -407.917783773 Force two-norm initial, final = 1.16221 3.5196e-06 Force max component initial, final = 0.990137 1.35801e-06 Final line search alpha, max atom move = 1 1.35801e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16484 | 0.16484 | 0.16484 | 0.0 | 75.90 Neigh | 0.015717 | 0.015717 | 0.015717 | 0.0 | 7.24 Comm | 0.0096068 | 0.0096068 | 0.0096068 | 0.0 | 4.42 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.03 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.16 Other | | 0.02659 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576191 -407.97651 -407.97651 -528.77376 -128.80909 -991.1434 -466.36879 -407.97651 0 1576200 -407.97794 -407.97794 31.41967 31.692382 29.890973 32.675656 -407.97794 0 1576300 -407.97816 -407.97816 3.4216666 -13.656934 -3.4805192 27.402453 -407.97816 0 1576400 -407.97816 -407.97816 0.72033975 0.77544868 0.55048724 0.83508333 -407.97816 0 1576500 -407.97816 -407.97816 0.2434887 0.1001799 0.32161453 0.30867167 -407.97816 0 1576600 -407.97816 -407.97816 -0.20468197 0.011484501 -1.3822513 0.75672087 -407.97816 0 1576700 -407.97816 -407.97816 -0.1345788 -0.12311533 -0.08554141 -0.19507966 -407.97816 0 1576712 -407.97816 -407.97816 -0.0030087614 0.024720964 -0.051724337 0.01797709 -407.97816 0 Loop time of 0.231315 on 1 procs for 521 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.976514235 -407.978157272 -407.978157272 Force two-norm initial, final = 0.959941 6.30737e-05 Force max component initial, final = 0.849952 4.43634e-05 Final line search alpha, max atom move = 1 4.43634e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17661 | 0.17661 | 0.17661 | 0.0 | 76.35 Neigh | 0.016404 | 0.016404 | 0.016404 | 0.0 | 7.09 Comm | 0.01002 | 0.01002 | 0.01002 | 0.0 | 4.33 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.17 Other | | 0.02778 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576712 -408.02234 -408.02234 -365.8188 29.435705 -802.7857 -324.10641 -408.02234 0 1576800 -408.02324 -408.02324 7.9824482 11.023393 3.0063023 9.9176492 -408.02324 0 1576900 -408.02324 -408.02324 -0.0239 -0.14361497 0.61096437 -0.5390494 -408.02324 0 1577000 -408.02324 -408.02324 0.061945214 0.14422196 -0.083905127 0.12551881 -408.02324 0 1577100 -408.02324 -408.02324 7.0050552e-05 0.00087466357 -0.00022708772 -0.00043742419 -408.02324 0 1577200 -408.02324 -408.02324 2.4842389e-05 4.0109542e-05 6.3608415e-06 2.8056784e-05 -408.02324 0 1577300 -408.02324 -408.02324 -6.6997341e-09 2.1268598e-08 -3.3909357e-08 -7.4584432e-09 -408.02324 0 1577400 -408.02324 -408.02324 3.9766381e-09 4.2666651e-09 4.5451093e-09 3.1181398e-09 -408.02324 0 1577453 -408.02324 -408.02324 -6.8270246e-09 -1.0734304e-08 -7.5870136e-09 -2.159756e-09 -408.02324 0 Loop time of 0.329767 on 1 procs for 741 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.022340321 -408.023241224 -408.023241224 Force two-norm initial, final = 0.752055 1.14889e-11 Force max component initial, final = 0.688185 9.19775e-12 Final line search alpha, max atom move = 1 9.19775e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26808 | 0.26808 | 0.26808 | 0.0 | 81.29 Neigh | 0.0075259 | 0.0075259 | 0.0075259 | 0.0 | 2.28 Comm | 0.013178 | 0.013178 | 0.013178 | 0.0 | 4.00 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.04 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.18 Other | | 0.04027 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 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 : 1577453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577453 -408.04971 -408.04971 -200.6244 177.97627 -600.54576 -179.30371 -408.04971 0 1577500 -408.05009 -408.05009 0.14999582 2.7173197 -2.9511204 0.68378823 -408.05009 0 1577600 -408.05009 -408.05009 -1.8370354 -1.8170316 -2.9773825 -0.71669207 -408.05009 0 1577700 -408.05009 -408.05009 -0.073767863 0.53610898 0.16960579 -0.92701837 -408.05009 0 1577764 -408.05009 -408.05009 0.0011567926 0.002501283 -0.00068294066 0.0016520355 -408.05009 0 Loop time of 0.134677 on 1 procs for 311 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 = -408.049714187 -408.050094659 -408.050094659 Force two-norm initial, final = 0.562887 2.65983e-06 Force max component initial, final = 0.51469 2.14287e-06 Final line search alpha, max atom move = 1 2.14287e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10779 | 0.10779 | 0.10779 | 0.0 | 80.04 Neigh | 0.0049963 | 0.0049963 | 0.0049963 | 0.0 | 3.71 Comm | 0.0054882 | 0.0054882 | 0.0054882 | 0.0 | 4.08 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.18 Other | | 0.01612 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 80.7414 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 : 1577764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577764 -408.05745 -408.05745 -42.474959 339.24711 -428.27732 -38.394663 -408.05745 0 1577800 -408.0576 -408.0576 0.02850682 0.53605958 -0.20822347 -0.24231564 -408.0576 0 1577900 -408.0576 -408.0576 -0.0076760917 -0.63605845 -0.6586574 1.2716876 -408.0576 0 1578000 -408.0576 -408.0576 -0.16397994 -0.3519289 0.37441526 -0.51442618 -408.0576 0 1578100 -408.0576 -408.0576 -0.13093637 -0.035409267 -0.093269906 -0.26412995 -408.0576 0 1578165 -408.0576 -408.0576 -0.0052638128 -0.008702347 -0.0047733651 -0.0023157264 -408.0576 0 Loop time of 0.16927 on 1 procs for 401 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.057450781 -408.057597691 -408.057597691 Force two-norm initial, final = 0.470305 1.6894e-05 Force max component initial, final = 0.366999 7.45475e-06 Final line search alpha, max atom move = 1 7.45475e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13783 | 0.13783 | 0.13783 | 0.0 | 81.43 Neigh | 0.0025442 | 0.0025442 | 0.0025442 | 0.0 | 1.50 Comm | 0.0070047 | 0.0070047 | 0.0070047 | 0.0 | 4.14 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.18 Other | | 0.02153 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9367 Ave neighs/atom = 80.75 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 : 1578165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578165 -408.043 -408.043 189.55139 690.40054 -319.0483 197.30192 -408.043 0 1578200 -408.04352 -408.04352 -4.1154586 -5.7641352 -7.0297275 0.44748691 -408.04352 0 1578300 -408.04352 -408.04352 -0.6037303 0.47184737 -0.16339606 -2.1196422 -408.04352 0 1578400 -408.04352 -408.04352 -0.32945106 0.31921047 0.13919516 -1.4467588 -408.04352 0 1578500 -408.04352 -408.04352 -0.17688209 -1.0568776 0.018211258 0.50802008 -408.04352 0 1578600 -408.04352 -408.04352 -4.3867586e-05 9.7192357e-05 0.0010812714 -0.0013100665 -408.04352 0 1578700 -408.04352 -408.04352 -5.5908756e-07 -3.8283448e-05 1.7175296e-06 3.4888656e-05 -408.04352 0 1578800 -408.04352 -408.04352 5.2726187e-07 6.9173525e-07 9.6574433e-07 -7.5693987e-08 -408.04352 0 1578900 -408.04352 -408.04352 -1.1900682e-07 -1.1976265e-07 -1.1156646e-07 -1.2569134e-07 -408.04352 0 1579000 -408.04352 -408.04352 -1.0497576e-07 -9.3627534e-08 -1.4014913e-07 -8.1150625e-08 -408.04352 0 1579050 -408.04352 -408.04352 -8.4266808e-09 -8.923844e-09 -1.054169e-08 -5.8145087e-09 -408.04352 0 Loop time of 0.396701 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.042996352 -408.043523814 -408.043523814 Force two-norm initial, final = 0.678584 1.29627e-11 Force max component initial, final = 0.591596 9.03707e-12 Final line search alpha, max atom move = 1 9.03707e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32286 | 0.32286 | 0.32286 | 0.0 | 81.39 Neigh | 0.0052819 | 0.0052819 | 0.0052819 | 0.0 | 1.33 Comm | 0.016236 | 0.016236 | 0.016236 | 0.0 | 4.09 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.04 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.19 Other | | 0.05142 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1579050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579050 -408.00086 -408.00086 506.71511 1214.1 -250.44672 556.49201 -408.00086 0 1579100 -408.00293 -408.00293 20.894123 -8.4082875 42.874408 28.216249 -408.00293 0 1579200 -408.00296 -408.00296 1.2105506 1.3527865 1.5060691 0.7727961 -408.00296 0 1579300 -408.00296 -408.00296 -0.2681645 0.48972605 0.014408041 -1.3086276 -408.00296 0 1579400 -408.00296 -408.00296 -0.0052234598 0.058144033 0.073018387 -0.1468328 -408.00296 0 1579500 -408.00296 -408.00296 0.022492393 -0.0048322787 0.046324788 0.025984669 -408.00296 0 1579600 -408.00296 -408.00296 -0.00012685562 -0.0012723078 -0.00058995853 0.0014816995 -408.00296 0 1579700 -408.00296 -408.00296 -2.5374872e-05 -0.00010112228 -7.101466e-05 9.6012322e-05 -408.00296 0 1579800 -408.00296 -408.00296 4.112959e-08 3.2299953e-07 -2.748394e-07 7.5228645e-08 -408.00296 0 1579900 -408.00296 -408.00296 1.6637034e-08 2.1088707e-08 1.5242021e-08 1.3580375e-08 -408.00296 0 1580000 -408.00296 -408.00296 9.5389939e-09 7.6877597e-09 4.2811914e-09 1.6648031e-08 -408.00296 0 1580100 -408.00296 -408.00296 -6.8445554e-09 -6.7540772e-09 -4.1465593e-09 -9.6330298e-09 -408.00296 0 1580109 -408.00296 -408.00296 7.5863189e-10 1.1194412e-09 8.647475e-10 2.9170698e-10 -408.00296 0 Loop time of 0.458951 on 1 procs for 1059 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.000857828 -408.002962669 -408.002962669 Force two-norm initial, final = 1.17972 1.84991e-12 Force max component initial, final = 1.04045 9.5895e-13 Final line search alpha, max atom move = 1 9.5895e-13 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3663 | 0.3663 | 0.3663 | 0.0 | 79.81 Neigh | 0.015137 | 0.015137 | 0.015137 | 0.0 | 3.30 Comm | 0.019217 | 0.019217 | 0.019217 | 0.0 | 4.19 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.04 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.18 Other | | 0.0573 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580109 -407.92722 -407.92722 832.72798 1718.7742 -176.26377 955.6735 -407.92722 0 1580200 -407.93224 -407.93224 -7.682044 14.271252 -18.714482 -18.602902 -407.93224 0 1580300 -407.93226 -407.93226 1.8583478 2.8594516 -0.565572 3.2811639 -407.93226 0 1580400 -407.93226 -407.93226 0.38204775 2.4939693 2.7519609 -4.0997869 -407.93226 0 1580500 -407.93226 -407.93226 0.061359822 0.23694433 -0.031478413 -0.02138645 -407.93226 0 1580600 -407.93226 -407.93226 0.026042295 0.1024536 -0.01606922 -0.008257497 -407.93226 0 1580700 -407.93226 -407.93226 0.026832172 0.097718128 -0.02092124 0.0036996262 -407.93226 0 1580800 -407.93226 -407.93226 0.088443026 0.11674215 0.07800003 0.070586896 -407.93226 0 1580900 -407.93226 -407.93226 -0.0010540492 -0.002194881 -0.0012716801 0.00030441336 -407.93226 0 1581000 -407.93226 -407.93226 -1.0029733e-05 -3.3260886e-06 -8.4360344e-05 5.7597233e-05 -407.93226 0 1581012 -407.93226 -407.93226 -5.503029e-06 -6.9601511e-06 2.9192163e-05 -3.8741099e-05 -407.93226 0 Loop time of 0.400849 on 1 procs for 903 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.927216048 -407.932257444 -407.932257444 Force two-norm initial, final = 1.71939 4.33748e-08 Force max component initial, final = 1.47335 3.32221e-08 Final line search alpha, max atom move = 1 3.32221e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31769 | 0.31769 | 0.31769 | 0.0 | 79.26 Neigh | 0.016187 | 0.016187 | 0.016187 | 0.0 | 4.04 Comm | 0.016582 | 0.016582 | 0.016582 | 0.0 | 4.14 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.18 Other | | 0.04951 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581012 -407.82546 -407.82546 1031.8417 1959.3898 -118.59623 1254.7315 -407.82546 0 1581100 -407.83375 -407.83375 -30.905846 -63.678762 7.9135456 -36.95232 -407.83375 0 1581200 -407.83381 -407.83381 -8.1015582 -10.903671 -3.3893537 -10.01165 -407.83381 0 1581300 -407.83381 -407.83381 -0.61246386 -0.55012917 1.721962 -3.0092244 -407.83381 0 1581400 -407.83381 -407.83381 -0.0014916786 0.0092996108 0.011059506 -0.024834153 -407.83381 0 1581500 -407.83381 -407.83381 -3.9406373e-06 -8.4926147e-06 -1.3215892e-05 9.886595e-06 -407.83381 0 1581600 -407.83381 -407.83381 8.0467048e-08 8.9305638e-09 7.1230361e-08 1.6124022e-07 -407.83381 0 1581700 -407.83381 -407.83381 1.9404393e-09 2.228792e-09 5.9896218e-09 -2.397096e-09 -407.83381 0 1581717 -407.83381 -407.83381 -3.290057e-09 5.5608375e-09 -7.9011516e-09 -7.5298568e-09 -407.83381 0 Loop time of 0.320662 on 1 procs for 705 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 = -407.825455253 -407.833808335 -407.833808335 Force two-norm initial, final = 2.03441 1.07615e-11 Force max component initial, final = 1.68037 6.78365e-12 Final line search alpha, max atom move = 1 6.78365e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24648 | 0.24648 | 0.24648 | 0.0 | 76.87 Neigh | 0.021263 | 0.021263 | 0.021263 | 0.0 | 6.63 Comm | 0.013747 | 0.013747 | 0.013747 | 0.0 | 4.29 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.16 Other | | 0.03856 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581717 -407.70869 -407.70869 742.7796 1250.0693 -146.68565 1124.9552 -407.70869 0 1581800 -407.71564 -407.71564 -24.349221 2.6643904 -70.539636 -5.1724169 -407.71564 0 1581900 -407.71568 -407.71568 -6.1036251 -7.9875776 -8.7759951 -1.5473026 -407.71568 0 1582000 -407.71568 -407.71568 -0.36084795 0.60360466 -1.1241295 -0.56201898 -407.71568 0 1582100 -407.71568 -407.71568 0.08393918 0.14902573 0.070556121 0.032235686 -407.71568 0 1582196 -407.71568 -407.71568 -0.036196741 -0.025613022 -0.082545671 -0.00043152966 -407.71568 0 Loop time of 0.235313 on 1 procs for 479 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.708693431 -407.715682973 -407.715682973 Force two-norm initial, final = 1.49062 7.80803e-05 Force max component initial, final = 1.07273 7.08952e-05 Final line search alpha, max atom move = 1 7.08952e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17366 | 0.17366 | 0.17366 | 0.0 | 73.80 Neigh | 0.024819 | 0.024819 | 0.024819 | 0.0 | 10.55 Comm | 0.010193 | 0.010193 | 0.010193 | 0.0 | 4.33 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.14 Other | | 0.02626 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 80.6897 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582196 -407.57977 -407.57977 -179.52309 -688.44003 -273.95041 423.82118 -407.57977 0 1582200 -407.58037 -407.58037 591.59572 704.44083 302.83129 767.51506 -407.58037 0 1582300 -407.58239 -407.58239 23.168629 4.2231566 42.682376 22.600354 -407.58239 0 1582400 -407.58243 -407.58243 5.1689546 17.775059 -5.1489493 2.8807537 -407.58243 0 1582500 -407.58243 -407.58243 -0.061436615 0.9909184 -1.2477008 0.07247259 -407.58243 0 1582600 -407.58243 -407.58243 -0.11059036 -0.11571878 -0.13104544 -0.085006866 -407.58243 0 1582700 -407.58243 -407.58243 -2.3805436e-05 -5.8336425e-05 -0.00010103383 8.7953947e-05 -407.58243 0 1582800 -407.58243 -407.58243 -1.6832606e-07 1.9026139e-06 3.4414488e-06 -5.8490409e-06 -407.58243 0 1582900 -407.58243 -407.58243 -7.7562376e-09 -9.2508908e-10 -2.7573811e-08 5.230187e-09 -407.58243 0 1582980 -407.58243 -407.58243 -8.2233194e-10 2.4226845e-09 -1.4877341e-09 -3.4019462e-09 -407.58243 0 Loop time of 0.379108 on 1 procs for 784 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.57977295 -407.582434064 -407.582434064 Force two-norm initial, final = 0.762405 4.23216e-12 Force max component initial, final = 0.591067 2.91966e-12 Final line search alpha, max atom move = 1 2.91966e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29443 | 0.29443 | 0.29443 | 0.0 | 77.66 Neigh | 0.023017 | 0.023017 | 0.023017 | 0.0 | 6.07 Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 4.13 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.04 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.17 Other | | 0.0452 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 89 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582980 -407.44003 -407.44003 -847.13186 -2103.5959 -364.82686 -72.972828 -407.44003 0 1583000 -407.44102 -407.44102 -2.2664101 -1.3032784 -0.35308375 -5.1428683 -407.44102 0 1583100 -407.44103 -407.44103 1.0636717 0.94299964 0.57218808 1.6758274 -407.44103 0 1583200 -407.44103 -407.44103 -0.020873431 0.018507662 -0.052304909 -0.028823044 -407.44103 0 1583300 -407.44103 -407.44103 -0.17724956 -0.12644483 -0.23084787 -0.174456 -407.44103 0 1583400 -407.44103 -407.44103 0.13573557 0.16175974 0.13668489 0.10876209 -407.44103 0 1583500 -407.44103 -407.44103 0.075349136 0.096056033 0.052463777 0.077527599 -407.44103 0 1583600 -407.44103 -407.44103 0.0036014544 0.0041093309 0.0014546778 0.0052403545 -407.44103 0 1583617 -407.44103 -407.44103 -0.0023443696 -0.0090762622 -0.0014481312 0.0034912846 -407.44103 0 Loop time of 0.275441 on 1 procs for 637 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.440032919 -407.441025647 -407.441025647 Force two-norm initial, final = 1.83389 1.32929e-05 Force max component initial, final = 1.80583 7.79571e-06 Final line search alpha, max atom move = 1 7.79571e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22364 | 0.22364 | 0.22364 | 0.0 | 81.19 Neigh | 0.0048592 | 0.0048592 | 0.0048592 | 0.0 | 1.76 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 4.08 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.18 Other | | 0.0351 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 1583617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583617 -407.29915 -407.29915 -788.53317 -2071.7782 -348.64494 54.823653 -407.29915 0 1583700 -407.30034 -407.30034 -0.98513791 -0.30082166 -2.5720216 -0.082570469 -407.30034 0 1583800 -407.30034 -407.30034 0.81701286 1.5905413 -0.37624803 1.2367453 -407.30034 0 1583900 -407.30034 -407.30034 0.027132825 0.053963329 -0.010526457 0.037961603 -407.30034 0 1584000 -407.30034 -407.30034 -0.0077993127 -0.012951172 -0.0026427916 -0.0078039745 -407.30034 0 1584100 -407.30034 -407.30034 -2.1153645e-06 6.7558915e-07 1.4143598e-06 -8.4360426e-06 -407.30034 0 1584200 -407.30034 -407.30034 -2.2247375e-08 1.9562745e-07 7.8476524e-08 -3.408461e-07 -407.30034 0 1584254 -407.30034 -407.30034 -3.1861855e-09 3.9974354e-09 1.2264693e-10 -1.3678639e-08 -407.30034 0 Loop time of 0.27979 on 1 procs for 637 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.299148261 -407.300339336 -407.300339336 Force two-norm initial, final = 1.80424 1.31324e-11 Force max component initial, final = 1.77745 1.17253e-11 Final line search alpha, max atom move = 1 1.17253e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22119 | 0.22119 | 0.22119 | 0.0 | 79.06 Neigh | 0.011541 | 0.011541 | 0.011541 | 0.0 | 4.13 Comm | 0.011844 | 0.011844 | 0.011844 | 0.0 | 4.23 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.17 Other | | 0.03463 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9343 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9343 Ave neighs/atom = 80.5431 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584254 -407.16448 -407.16448 -457.7121 -1502.5386 -270.57709 399.97939 -407.16448 0 1584300 -407.16595 -407.16595 13.649454 60.996423 54.410675 -74.458737 -407.16595 0 1584400 -407.16598 -407.16598 0.12078037 0.573106 0.50431505 -0.71507995 -407.16598 0 1584500 -407.16598 -407.16598 -3.4522647 -2.8078601 -3.7430361 -3.8058979 -407.16598 0 1584600 -407.16598 -407.16598 -0.43024126 -0.9138361 -0.3093648 -0.067522875 -407.16598 0 1584700 -407.16598 -407.16598 0.061455676 0.04748825 -0.18492225 0.32180103 -407.16598 0 1584800 -407.16598 -407.16598 -0.001065108 -0.0014197552 0.01319785 -0.014973419 -407.16598 0 1584900 -407.16598 -407.16598 -0.0052923689 -0.0044807235 -0.0061545112 -0.005241872 -407.16598 0 1584989 -407.16598 -407.16598 0.00016327833 0.00018822509 0.00013567535 0.00016593456 -407.16598 0 Loop time of 0.31846 on 1 procs for 735 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.164476326 -407.165979215 -407.165979215 Force two-norm initial, final = 1.35977 2.82534e-07 Force max component initial, final = 1.28838 1.61484e-07 Final line search alpha, max atom move = 1 1.61484e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25335 | 0.25335 | 0.25335 | 0.0 | 79.56 Neigh | 0.012095 | 0.012095 | 0.012095 | 0.0 | 3.80 Comm | 0.01318 | 0.01318 | 0.01318 | 0.0 | 4.14 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.17 Other | | 0.03918 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584989 -407.04285 -407.04285 -167.34703 -994.83947 -184.79433 677.59271 -407.04285 0 1585000 -407.04474 -407.04474 -33.707563 -53.777442 -19.412633 -27.932616 -407.04474 0 1585100 -407.04525 -407.04525 5.6289095 17.605385 8.2496781 -8.9683342 -407.04525 0 1585200 -407.04525 -407.04525 4.6851706 -3.4112228 7.4519844 10.01475 -407.04525 0 1585300 -407.04526 -407.04526 -0.20040191 -0.16523481 -0.33896144 -0.097009478 -407.04526 0 1585400 -407.04526 -407.04526 0.003773244 0.017063484 0.0089496275 -0.014693379 -407.04526 0 1585500 -407.04526 -407.04526 0.00044795801 0.0001518365 0.00022257406 0.00096946346 -407.04526 0 1585581 -407.04526 -407.04526 -6.4136096e-05 -9.4683955e-05 -0.00014833316 5.0608821e-05 -407.04526 0 Loop time of 0.264989 on 1 procs for 592 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.042846327 -407.045255321 -407.045255321 Force two-norm initial, final = 1.06158 1.59972e-07 Force max component initial, final = 0.85281 1.27136e-07 Final line search alpha, max atom move = 1 1.27136e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20886 | 0.20886 | 0.20886 | 0.0 | 78.82 Neigh | 0.013025 | 0.013025 | 0.013025 | 0.0 | 4.92 Comm | 0.010949 | 0.010949 | 0.010949 | 0.0 | 4.13 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.04 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.17 Other | | 0.0316 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 46 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 : 1585581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585581 -406.9417 -406.9417 46.598919 -609.76096 -98.005606 847.56332 -406.9417 0 1585600 -406.94452 -406.94452 -20.836706 4.4990357 -60.275637 -6.7335171 -406.94452 0 1585700 -406.94493 -406.94493 -6.5835856 -8.4687288 -4.5625527 -6.7194752 -406.94493 0 1585800 -406.94493 -406.94493 0.38909789 0.095897745 0.38807284 0.68332309 -406.94493 0 1585900 -406.94493 -406.94493 -0.050750723 -0.019667665 -0.26115336 0.12856885 -406.94493 0 1586000 -406.94493 -406.94493 -0.15411492 -0.15135423 -0.22114563 -0.089844909 -406.94493 0 1586100 -406.94493 -406.94493 -0.0026306847 -0.0025202967 -0.0017157495 -0.0036560078 -406.94493 0 1586200 -406.94493 -406.94493 -1.7693504e-05 -1.3970279e-05 -1.3280515e-05 -2.582972e-05 -406.94493 0 1586300 -406.94493 -406.94493 2.0652586e-08 1.6520763e-07 -9.7624439e-08 -5.6254334e-09 -406.94493 0 1586400 -406.94493 -406.94493 1.0809414e-10 1.4818864e-08 2.117919e-08 -3.5673771e-08 -406.94493 0 1586433 -406.94493 -406.94493 3.6282534e-09 2.5220636e-09 3.3912305e-09 4.971466e-09 -406.94493 0 Loop time of 0.384564 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.941697325 -406.944932143 -406.944932143 Force two-norm initial, final = 0.927698 6.21013e-12 Force max component initial, final = 0.726533 4.26051e-12 Final line search alpha, max atom move = 1 4.26051e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29965 | 0.29965 | 0.29965 | 0.0 | 77.92 Neigh | 0.02172 | 0.02172 | 0.02172 | 0.0 | 5.65 Comm | 0.016321 | 0.016321 | 0.016321 | 0.0 | 4.24 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.04 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.17 Other | | 0.0461 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586433 -406.86429 -406.86429 154.13249 -360.54435 -36.87544 859.81727 -406.86429 0 1586500 -406.86734 -406.86734 -49.017533 -41.056903 -61.370409 -44.625287 -406.86734 0 1586600 -406.86742 -406.86742 -1.2555469 -0.71266201 1.1457688 -4.1997474 -406.86742 0 1586700 -406.86743 -406.86743 -0.091887698 0.61905933 -0.52577474 -0.36894768 -406.86743 0 1586800 -406.86743 -406.86743 -0.013434225 -0.037916259 -0.00580099 0.0034145748 -406.86743 0 1586900 -406.86743 -406.86743 -0.007443943 -0.011691708 -0.010276367 -0.00036375437 -406.86743 0 1587000 -406.86743 -406.86743 -1.2799929e-05 -1.9288977e-05 -3.0956612e-05 1.1845802e-05 -406.86743 0 1587100 -406.86743 -406.86743 -2.9876959e-06 -3.9365706e-06 8.0175043e-06 -1.3044021e-05 -406.86743 0 1587190 -406.86743 -406.86743 3.6754281e-10 -9.7377755e-09 -4.273216e-09 1.511362e-08 -406.86743 0 Loop time of 0.333342 on 1 procs for 757 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.864287262 -406.867425465 -406.867425465 Force two-norm initial, final = 0.831811 2.6843e-11 Force max component initial, final = 0.737138 1.29554e-11 Final line search alpha, max atom move = 1 1.29554e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26322 | 0.26322 | 0.26322 | 0.0 | 78.96 Neigh | 0.015612 | 0.015612 | 0.015612 | 0.0 | 4.68 Comm | 0.013852 | 0.013852 | 0.013852 | 0.0 | 4.16 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.17 Other | | 0.03999 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587190 -406.80844 -406.80844 191.73266 -177.75978 -4.1743579 757.13212 -406.80844 0 1587200 -406.81022 -406.81022 133.5647 119.26195 142.44572 138.98641 -406.81022 0 1587300 -406.81077 -406.81077 6.6638386 23.908404 -13.862157 9.9452687 -406.81077 0 1587400 -406.81079 -406.81079 -1.5767634 -1.0598623 -1.6125591 -2.0578689 -406.81079 0 1587500 -406.81079 -406.81079 0.050497917 0.016100492 0.10175638 0.033636881 -406.81079 0 1587574 -406.81079 -406.81079 0.00036923312 -0.00090677088 0.00056386445 0.0014506058 -406.81079 0 Loop time of 0.184382 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.808444492 -406.810788277 -406.810788277 Force two-norm initial, final = 0.696153 1.74864e-06 Force max component initial, final = 0.649237 1.2438e-06 Final line search alpha, max atom move = 1 1.2438e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13742 | 0.13742 | 0.13742 | 0.0 | 74.53 Neigh | 0.017607 | 0.017607 | 0.017607 | 0.0 | 9.55 Comm | 0.0080428 | 0.0080428 | 0.0080428 | 0.0 | 4.36 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.16 Other | | 0.02096 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587574 -406.76996 -406.76996 183.48576 -64.416057 12.616097 602.25724 -406.76996 0 1587600 -406.77132 -406.77132 -23.284089 -56.650261 -44.986434 31.784428 -406.77132 0 1587700 -406.77144 -406.77144 -3.0835523 -4.6308797 0.66588733 -5.2856646 -406.77144 0 1587800 -406.77144 -406.77144 -2.0351152 -2.4651098 -2.0490828 -1.5911529 -406.77144 0 1587900 -406.77144 -406.77144 -0.46109931 -0.83291101 -0.69640203 0.14601511 -406.77144 0 1588000 -406.77144 -406.77144 0.11005564 0.11110382 0.12724291 0.091820211 -406.77144 0 1588100 -406.77144 -406.77144 0.048645034 -0.010024362 0.02325971 0.13269976 -406.77144 0 1588200 -406.77144 -406.77144 0.040545463 0.049396422 0.025123086 0.047116881 -406.77144 0 1588300 -406.77144 -406.77144 0.017546837 0.2225955 -0.19570765 0.025752654 -406.77144 0 1588400 -406.77144 -406.77144 0.049828226 0.051466529 0.069376089 0.028642058 -406.77144 0 1588500 -406.77144 -406.77144 0.0077300663 0.021032543 0.0045446943 -0.0023870385 -406.77144 0 1588600 -406.77144 -406.77144 0.0004288854 0.0020738666 -0.00030932923 -0.00047788113 -406.77144 0 1588700 -406.77144 -406.77144 -1.5459699e-07 -8.5207271e-06 -6.7755283e-06 1.4832464e-05 -406.77144 0 1588781 -406.77144 -406.77144 4.7405578e-08 1.9826221e-08 3.8279564e-08 8.4110949e-08 -406.77144 0 Loop time of 0.5305 on 1 procs for 1207 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.769959515 -406.771442076 -406.771442076 Force two-norm initial, final = 0.543554 9.66182e-11 Force max component initial, final = 0.51654 7.21381e-11 Final line search alpha, max atom move = 1 7.21381e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42364 | 0.42364 | 0.42364 | 0.0 | 79.86 Neigh | 0.019118 | 0.019118 | 0.019118 | 0.0 | 3.60 Comm | 0.021763 | 0.021763 | 0.021763 | 0.0 | 4.10 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.04 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.17 Other | | 0.06489 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588781 -406.74644 -406.74644 129.06247 -21.219602 13.056131 395.35088 -406.74644 0 1588800 -406.74705 -406.74705 -30.374022 1.8685361 -23.647206 -69.343397 -406.74705 0 1588900 -406.74712 -406.74712 -0.66589776 -1.6796111 -0.1051266 -0.21295552 -406.74712 0 1589000 -406.74712 -406.74712 -0.6188661 -2.0162509 -0.63414306 0.7937957 -406.74712 0 1589100 -406.74712 -406.74712 -0.10184143 -0.17137102 -0.35520191 0.22104866 -406.74712 0 1589200 -406.74712 -406.74712 0.016710571 0.022679988 0.020935722 0.0065160035 -406.74712 0 1589300 -406.74712 -406.74712 3.3326689e-05 6.5376177e-05 1.5961079e-05 1.8642811e-05 -406.74712 0 1589400 -406.74712 -406.74712 9.9004091e-08 -5.8427471e-07 1.1116331e-06 -2.303461e-07 -406.74712 0 1589419 -406.74712 -406.74712 -8.6678533e-06 -9.3391445e-06 -8.8154695e-06 -7.848946e-06 -406.74712 0 Loop time of 0.278688 on 1 procs for 638 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.746435681 -406.747121439 -406.747121439 Force two-norm initial, final = 0.356597 1.31501e-08 Force max component initial, final = 0.339144 8.01255e-09 Final line search alpha, max atom move = 1 8.01255e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21982 | 0.21982 | 0.21982 | 0.0 | 78.88 Neigh | 0.013185 | 0.013185 | 0.013185 | 0.0 | 4.73 Comm | 0.011625 | 0.011625 | 0.011625 | 0.0 | 4.17 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.04 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.18 Other | | 0.03344 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589419 -406.73686 -406.73686 53.741622 -8.8911558 5.4719807 164.64404 -406.73686 0 1589500 -406.73702 -406.73702 -0.94662374 -2.4309346 1.173866 -1.5828027 -406.73702 0 1589600 -406.73703 -406.73703 0.51390712 1.5966843 -1.3928026 1.3378397 -406.73703 0 1589700 -406.73703 -406.73703 0.48791422 1.1828345 0.30419255 -0.023284427 -406.73703 0 1589800 -406.73703 -406.73703 0.060504522 -0.072961044 0.14985704 0.10461757 -406.73703 0 1589803 -406.73703 -406.73703 -0.028373219 -0.017001078 -0.097656297 0.029537718 -406.73703 0 Loop time of 0.175461 on 1 procs for 384 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.736857267 -406.737029493 -406.737029493 Force two-norm initial, final = 0.151465 9.7029e-05 Force max component initial, final = 0.141255 8.37872e-05 Final line search alpha, max atom move = 1 8.37872e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13469 | 0.13469 | 0.13469 | 0.0 | 76.76 Neigh | 0.012234 | 0.012234 | 0.012234 | 0.0 | 6.97 Comm | 0.0075202 | 0.0075202 | 0.0075202 | 0.0 | 4.29 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.17 Other | | 0.02066 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9335 ave 9335 max 9335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9335 Ave neighs/atom = 80.4741 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589803 -406.74087 -406.74087 -20.73295 3.072929 -2.2446057 -63.027174 -406.74087 0 1589900 -406.74094 -406.74094 -0.50692259 -1.6040045 1.3117432 -1.2285065 -406.74094 0 1590000 -406.74095 -406.74095 -0.84843432 0.21381783 -1.8155009 -0.94361987 -406.74095 0 1590100 -406.74095 -406.74095 0.059954387 0.2033375 -0.051648444 0.028174109 -406.74095 0 1590200 -406.74095 -406.74095 -0.010893502 -0.32640244 0.24385255 0.049869378 -406.74095 0 1590300 -406.74095 -406.74095 5.9601806e-05 -0.031263213 -0.0031357726 0.034577791 -406.74095 0 1590400 -406.74095 -406.74095 0.002531083 0.028207508 0.018208441 -0.0388227 -406.74095 0 1590438 -406.74095 -406.74095 -0.0022085527 -0.019289025 -0.0032437789 0.015907146 -406.74095 0 Loop time of 0.272527 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.740867381 -406.740947187 -406.740947187 Force two-norm initial, final = 0.0652539 2.66677e-05 Force max component initial, final = 0.0540763 1.65493e-05 Final line search alpha, max atom move = 1 1.65493e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2215 | 0.2215 | 0.2215 | 0.0 | 81.28 Neigh | 0.0060077 | 0.0060077 | 0.0060077 | 0.0 | 2.20 Comm | 0.011135 | 0.011135 | 0.011135 | 0.0 | 4.09 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.17 Other | | 0.03334 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 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 : 1590438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590438 -406.75856 -406.75856 -94.783349 13.675849 -9.8313978 -288.1945 -406.75856 0 1590500 -406.75895 -406.75895 17.506573 31.957969 11.542527 9.019222 -406.75895 0 1590600 -406.75896 -406.75896 0.0311394 0.12347318 0.1560266 -0.18608157 -406.75896 0 1590700 -406.75896 -406.75896 0.1996177 0.38888816 0.036612504 0.17335243 -406.75896 0 1590800 -406.75896 -406.75896 0.83173712 0.92008356 0.64298331 0.9321445 -406.75896 0 1590900 -406.75896 -406.75896 -0.062342129 -0.13880639 -0.044216041 -0.0040039537 -406.75896 0 1590974 -406.75896 -406.75896 -0.010006468 0.005279802 -0.015669269 -0.019629939 -406.75896 0 Loop time of 0.235643 on 1 procs for 536 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.758559034 -406.758959866 -406.758959866 Force two-norm initial, final = 0.260643 2.92121e-05 Force max component initial, final = 0.247261 1.68419e-05 Final line search alpha, max atom move = 1 1.68419e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18624 | 0.18624 | 0.18624 | 0.0 | 79.04 Neigh | 0.011256 | 0.011256 | 0.011256 | 0.0 | 4.78 Comm | 0.0098011 | 0.0098011 | 0.0098011 | 0.0 | 4.16 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.16 Other | | 0.0279 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590974 -406.79043 -406.79043 -157.20708 38.648529 -13.288216 -496.98154 -406.79043 0 1591000 -406.79141 -406.79141 -12.020465 -13.897494 -11.684798 -10.479104 -406.79141 0 1591100 -406.79151 -406.79151 -6.2642571 -4.4847342 -11.483575 -2.8244623 -406.79151 0 1591200 -406.79151 -406.79151 0.65491914 -3.0644315 5.0043386 0.024850309 -406.79151 0 1591300 -406.79151 -406.79151 -0.020358972 0.17152455 -0.26406788 0.031466409 -406.79151 0 1591400 -406.79151 -406.79151 0.076155473 -0.011464374 0.1327076 0.1072232 -406.79151 0 1591500 -406.79151 -406.79151 0.0089930075 0.016065769 0.0049558666 0.0059573871 -406.79151 0 1591600 -406.79151 -406.79151 0.0015869253 0.00020166488 0.0019400963 0.0026190146 -406.79151 0 1591700 -406.79151 -406.79151 1.0513143e-05 -9.0312752e-05 4.7962278e-05 7.3889902e-05 -406.79151 0 1591800 -406.79151 -406.79151 -3.3350318e-08 -1.1117436e-07 1.5727693e-08 -4.6042886e-09 -406.79151 0 1591900 -406.79151 -406.79151 1.8735362e-09 1.269268e-09 2.0002213e-09 2.3511192e-09 -406.79151 0 1591925 -406.79151 -406.79151 3.5742566e-09 6.6658126e-09 3.983875e-09 7.3082148e-11 -406.79151 0 Loop time of 0.428761 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.790429123 -406.791509032 -406.791509032 Force two-norm initial, final = 0.447648 6.82449e-12 Force max component initial, final = 0.426353 5.71742e-12 Final line search alpha, max atom move = 1 5.71742e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34055 | 0.34055 | 0.34055 | 0.0 | 79.43 Neigh | 0.017449 | 0.017449 | 0.017449 | 0.0 | 4.07 Comm | 0.017679 | 0.017679 | 0.017679 | 0.0 | 4.12 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.04 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.17 Other | | 0.05218 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591925 -406.83831 -406.83831 -174.64142 128.44017 -0.77207075 -651.59235 -406.83831 0 1592000 -406.8401 -406.8401 -14.702945 -18.915088 -11.8079 -13.385847 -406.8401 0 1592100 -406.84016 -406.84016 -0.25955652 -0.028721206 0.0080089646 -0.75795733 -406.84016 0 1592200 -406.84016 -406.84016 -0.0066275005 -0.055572988 -0.16108486 0.19677534 -406.84016 0 1592300 -406.84016 -406.84016 0.023882606 0.039981955 0.083996882 -0.052331019 -406.84016 0 1592400 -406.84016 -406.84016 0.0094328755 0.0098231284 0.0104566 0.0080188979 -406.84016 0 1592500 -406.84016 -406.84016 1.5839848e-05 4.6890318e-05 3.7811915e-05 -3.7182688e-05 -406.84016 0 1592600 -406.84016 -406.84016 6.1006909e-07 1.1961824e-06 1.017458e-06 -3.8343316e-07 -406.84016 0 1592700 -406.84016 -406.84016 2.0027717e-09 1.0191001e-08 1.8428753e-09 -6.0255615e-09 -406.84016 0 1592724 -406.84016 -406.84016 3.1328491e-10 1.6442836e-09 9.9044031e-10 -1.6948692e-09 -406.84016 0 Loop time of 0.365417 on 1 procs for 799 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.838307987 -406.840164508 -406.840164508 Force two-norm initial, final = 0.594552 2.83686e-12 Force max component initial, final = 0.558901 1.45383e-12 Final line search alpha, max atom move = 1 1.45383e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29105 | 0.29105 | 0.29105 | 0.0 | 79.65 Neigh | 0.014085 | 0.014085 | 0.014085 | 0.0 | 3.85 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 4.08 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.04 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.17 Other | | 0.0446 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592724 -406.90542 -406.90542 -146.55473 289.59166 26.512541 -755.76841 -406.90542 0 1592800 -406.90799 -406.90799 -24.039526 -33.242304 -26.869618 -12.006657 -406.90799 0 1592900 -406.90805 -406.90805 -3.3806601 -2.1936372 -10.197156 2.2488132 -406.90805 0 1593000 -406.90805 -406.90805 0.67832848 0.59468125 0.55147459 0.88882959 -406.90805 0 1593100 -406.90805 -406.90805 0.065003629 0.01425446 0.21569298 -0.034936547 -406.90805 0 1593200 -406.90805 -406.90805 -0.063866379 -0.13871732 -0.10141147 0.048529654 -406.90805 0 1593300 -406.90805 -406.90805 -0.0042071548 -0.0063507857 -0.004264972 -0.0020057066 -406.90805 0 1593400 -406.90805 -406.90805 -0.001257217 -0.00065257152 -0.0017437002 -0.0013753793 -406.90805 0 1593500 -406.90805 -406.90805 -1.5299439e-08 -1.0212567e-07 -1.0966547e-07 1.6589283e-07 -406.90805 0 1593600 -406.90805 -406.90805 -1.5481184e-09 -3.9698352e-09 -2.7089572e-09 2.0344372e-09 -406.90805 0 1593663 -406.90805 -406.90805 1.3093243e-09 5.4967525e-10 1.302133e-09 2.0761647e-09 -406.90805 0 Loop time of 0.430048 on 1 procs for 939 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.905417394 -406.908047473 -406.908047473 Force two-norm initial, final = 0.722188 3.31955e-12 Force max component initial, final = 0.648128 1.78065e-12 Final line search alpha, max atom move = 1 1.78065e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33954 | 0.33954 | 0.33954 | 0.0 | 78.95 Neigh | 0.019681 | 0.019681 | 0.019681 | 0.0 | 4.58 Comm | 0.017846 | 0.017846 | 0.017846 | 0.0 | 4.15 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.16 Other | | 0.05215 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9336 ave 9336 max 9336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9336 Ave neighs/atom = 80.4828 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593663 -406.99526 -406.99526 -79.914942 501.41965 68.466686 -809.63116 -406.99526 0 1593700 -406.99821 -406.99821 14.328973 40.365247 34.587182 -31.965508 -406.99821 0 1593800 -406.99837 -406.99837 -5.7942947 3.449542 -8.5306906 -12.301736 -406.99837 0 1593900 -406.99837 -406.99837 5.0959316 3.5276297 7.0513074 4.7088578 -406.99837 0 1594000 -406.99837 -406.99837 0.20786114 0.39312854 0.5643091 -0.33385423 -406.99837 0 1594100 -406.99837 -406.99837 -0.0052688867 -0.0074528515 -0.018588335 0.010234527 -406.99837 0 1594200 -406.99837 -406.99837 -0.0032240937 -0.0035324362 -0.0027598186 -0.0033800262 -406.99837 0 1594219 -406.99837 -406.99837 0.0031639907 0.0027977101 0.0032714978 0.0034227644 -406.99837 0 Loop time of 0.255179 on 1 procs for 556 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.995259315 -406.998369411 -406.998369411 Force two-norm initial, final = 0.845962 6.1098e-06 Force max component initial, final = 0.694172 2.93523e-06 Final line search alpha, max atom move = 1 2.93523e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19874 | 0.19874 | 0.19874 | 0.0 | 77.88 Neigh | 0.015349 | 0.015349 | 0.015349 | 0.0 | 6.01 Comm | 0.010684 | 0.010684 | 0.010684 | 0.0 | 4.19 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.17 Other | | 0.02987 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9352 Ave neighs/atom = 80.6207 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594219 -407.10813 -407.10813 56.538812 790.92156 137.87717 -759.18229 -407.10813 0 1594300 -407.11095 -407.11095 5.0608265 -1.2324455 4.1348351 12.28009 -407.11095 0 1594400 -407.11099 -407.11099 -0.87194811 -3.6044442 -0.3004732 1.2890731 -407.11099 0 1594500 -407.11099 -407.11099 0.44099621 0.1435373 0.073638136 1.1058132 -407.11099 0 1594600 -407.11099 -407.11099 0.021458952 0.048273895 -0.025167059 0.041270019 -407.11099 0 1594700 -407.11099 -407.11099 -0.039037933 0.30568046 -0.15266544 -0.27012882 -407.11099 0 1594800 -407.11099 -407.11099 -0.092960862 -0.060412152 0.068617349 -0.28708778 -407.11099 0 1594900 -407.11099 -407.11099 0.031292702 -0.28858119 -0.10255526 0.48501456 -407.11099 0 1594921 -407.11099 -407.11099 0.0030499372 -0.0013042186 -0.0021324769 0.012586507 -407.11099 0 Loop time of 0.304819 on 1 procs for 702 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.108125935 -407.110991258 -407.110991258 Force two-norm initial, final = 0.968564 2.03349e-05 Force max component initial, final = 0.678011 1.07933e-05 Final line search alpha, max atom move = 1 1.07933e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23933 | 0.23933 | 0.23933 | 0.0 | 78.51 Neigh | 0.015167 | 0.015167 | 0.015167 | 0.0 | 4.98 Comm | 0.012819 | 0.012819 | 0.012819 | 0.0 | 4.21 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.04 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.16 Other | | 0.03691 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3177 ave 3177 max 3177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9350 ave 9350 max 9350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9350 Ave neighs/atom = 80.6034 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594921 -407.23884 -407.23884 301.97523 1248.5164 227.50608 -570.09684 -407.23884 0 1595000 -407.24079 -407.24079 -1.0891552 -7.549205 3.9945742 0.28716524 -407.24079 0 1595100 -407.24082 -407.24082 2.8019708 3.7088949 3.1706203 1.5263972 -407.24082 0 1595200 -407.24082 -407.24082 -0.15743261 -0.11183089 0.026668162 -0.3871351 -407.24082 0 1595300 -407.24082 -407.24082 -0.027763165 0.14043232 -0.28724026 0.063518441 -407.24082 0 1595400 -407.24082 -407.24082 -0.0011134204 -0.0045693944 0.0089093024 -0.0076801693 -407.24082 0 1595500 -407.24082 -407.24082 -0.0024258194 -0.0035101779 -0.00075101486 -0.0030162654 -407.24082 0 1595600 -407.24082 -407.24082 -0.00010187033 -0.00013182879 -0.00011172827 -6.2053933e-05 -407.24082 0 1595605 -407.24082 -407.24082 7.2033461e-05 6.9311597e-05 6.9995259e-05 7.6793527e-05 -407.24082 0 Loop time of 0.294659 on 1 procs for 684 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.238843188 -407.240822102 -407.240822102 Force two-norm initial, final = 1.20275 1.39524e-07 Force max component initial, final = 1.07021 6.5862e-08 Final line search alpha, max atom move = 1 6.5862e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23047 | 0.23047 | 0.23047 | 0.0 | 78.22 Neigh | 0.015311 | 0.015311 | 0.015311 | 0.0 | 5.20 Comm | 0.012522 | 0.012522 | 0.012522 | 0.0 | 4.25 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.18 Other | | 0.03571 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595605 -407.37902 -407.37902 611.31537 1819.2168 312.87343 -298.14408 -407.37902 0 1595700 -407.38033 -407.38033 2.2800739 1.1859133 2.3955235 3.2587849 -407.38033 0 1595800 -407.38034 -407.38034 -0.80229393 -1.4376974 -1.6962839 0.72709948 -407.38034 0 1595900 -407.38034 -407.38034 -1.0089593 -1.2659012 -1.3297639 -0.4312128 -407.38034 0 1596000 -407.38034 -407.38034 0.028625064 0.093169525 -0.14455886 0.13726453 -407.38034 0 1596100 -407.38034 -407.38034 -0.096004782 -0.17412899 -0.031786527 -0.08209883 -407.38034 0 1596200 -407.38034 -407.38034 0.02324551 0.11127739 0.093648154 -0.13518902 -407.38034 0 1596300 -407.38034 -407.38034 0.045210744 -0.0044627311 0.089262837 0.050832125 -407.38034 0 1596400 -407.38034 -407.38034 -0.0018594994 0.014110981 0.0026514638 -0.022340942 -407.38034 0 1596500 -407.38034 -407.38034 -4.3763014e-06 5.9930112e-06 -5.2219443e-05 3.3097527e-05 -407.38034 0 1596558 -407.38034 -407.38034 -9.0193499e-08 1.7701934e-06 8.6911853e-07 -2.9098924e-06 -407.38034 0 Loop time of 0.421022 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.379021905 -407.380342605 -407.380342605 Force two-norm initial, final = 1.60563 5.19898e-09 Force max component initial, final = 1.55962 2.49661e-09 Final line search alpha, max atom move = 1 2.49661e-09 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32736 | 0.32736 | 0.32736 | 0.0 | 77.75 Neigh | 0.022802 | 0.022802 | 0.022802 | 0.0 | 5.42 Comm | 0.018228 | 0.018228 | 0.018228 | 0.0 | 4.33 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.18 Other | | 0.05173 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 90 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596558 -407.52202 -407.52202 884.92847 2288.0393 383.37833 -16.632177 -407.52202 0 1596600 -407.52331 -407.52331 -1.2287554 -1.2059122 -1.5409602 -0.93939368 -407.52331 0 1596700 -407.52332 -407.52332 3.9655674 1.1663538 9.2738804 1.4564679 -407.52332 0 1596800 -407.52332 -407.52332 -0.31451391 0.14688079 -2.5672371 1.4768146 -407.52332 0 1596900 -407.52332 -407.52332 -0.42899136 -0.25328342 -0.22566297 -0.80802768 -407.52332 0 1597000 -407.52332 -407.52332 -0.039164937 -0.034345441 -0.031454293 -0.051695078 -407.52332 0 1597100 -407.52332 -407.52332 -3.3782977e-05 4.6393851e-06 1.8937467e-05 -0.00012492578 -407.52332 0 1597200 -407.52332 -407.52332 -5.7080755e-06 -1.8666352e-06 -7.713549e-06 -7.5440423e-06 -407.52332 0 1597267 -407.52332 -407.52332 1.0448791e-07 2.3547631e-07 -6.6822092e-08 1.448095e-07 -407.52332 0 Loop time of 0.299622 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.522024886 -407.523323189 -407.523323189 Force two-norm initial, final = 1.99016 2.64891e-10 Force max component initial, final = 1.96232 2.01827e-10 Final line search alpha, max atom move = 1 2.01827e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24095 | 0.24095 | 0.24095 | 0.0 | 80.42 Neigh | 0.0088656 | 0.0088656 | 0.0088656 | 0.0 | 2.96 Comm | 0.012367 | 0.012367 | 0.012367 | 0.0 | 4.13 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.04 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.18 Other | | 0.03679 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3177 ave 3177 max 3177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597267 -407.66143 -407.66143 515.00246 1478.381 322.92749 -256.30111 -407.66143 0 1597300 -407.66301 -407.66301 -16.445871 -4.6847624 -57.261707 12.608856 -407.66301 0 1597400 -407.66311 -407.66311 -1.1391664 -10.074899 -0.12362534 6.7810254 -407.66311 0 1597500 -407.66313 -407.66313 1.999802 1.7301204 2.7878814 1.4814041 -407.66313 0 1597600 -407.66313 -407.66313 0.1481534 0.090829082 0.12624018 0.22739092 -407.66313 0 1597700 -407.66313 -407.66313 0.4480345 0.14661842 0.8048009 0.39268417 -407.66313 0 1597800 -407.66313 -407.66313 0.13580588 0.23508612 0.066225975 0.10610553 -407.66313 0 1597900 -407.66313 -407.66313 0.13237318 0.037832977 0.17964114 0.17964541 -407.66313 0 1598000 -407.66313 -407.66313 -0.074166709 -0.076541092 -0.070255243 -0.07570379 -407.66313 0 1598100 -407.66313 -407.66313 -0.013855153 -0.061740522 0.013178185 0.0069968768 -407.66313 0 1598200 -407.66313 -407.66313 -0.009313483 -0.011585745 -0.015601866 -0.0007528373 -407.66313 0 1598293 -407.66313 -407.66313 0.0077716091 0.0063188873 0.0076736805 0.0093222594 -407.66313 0 Loop time of 0.44943 on 1 procs for 1026 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.66142871 -407.663131164 -407.663131164 Force two-norm initial, final = 1.32326 1.38244e-05 Force max component initial, final = 1.26871 8.00578e-06 Final line search alpha, max atom move = 1 8.00578e-06 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35679 | 0.35679 | 0.35679 | 0.0 | 79.39 Neigh | 0.019824 | 0.019824 | 0.019824 | 0.0 | 4.41 Comm | 0.018499 | 0.018499 | 0.018499 | 0.0 | 4.12 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.17 Other | | 0.05341 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598293 -407.78755 -407.78755 -497.08943 -618.51962 155.85456 -1028.6032 -407.78755 0 1598300 -407.79218 -407.79218 -166.15156 -314.82643 -180.93794 -2.6903097 -407.79218 0 1598400 -407.79418 -407.79418 0.72232403 -25.456218 4.4255785 23.197612 -407.79418 0 1598500 -407.79422 -407.79422 -8.2212459 -6.0802454 0.58162029 -19.165113 -407.79422 0 1598600 -407.79424 -407.79424 -5.3688387 -8.9817677 -4.3100261 -2.8147222 -407.79424 0 1598700 -407.79424 -407.79424 0.026138226 0.028215991 0.063850945 -0.013652258 -407.79424 0 1598800 -407.79424 -407.79424 0.00034236679 0.0027475498 -0.0014338123 -0.00028663711 -407.79424 0 1598900 -407.79424 -407.79424 2.6428326e-06 6.8799273e-07 -1.0717456e-06 8.3122508e-06 -407.79424 0 1599000 -407.79424 -407.79424 2.2646696e-08 4.6640165e-07 -4.0955284e-07 1.1091284e-08 -407.79424 0 1599100 -407.79424 -407.79424 -4.9355832e-08 -3.1255817e-08 -6.1502725e-08 -5.5308955e-08 -407.79424 0 1599194 -407.79424 -407.79424 -1.9317141e-09 1.9155726e-09 7.0959483e-11 -7.7816743e-09 -407.79424 0 Loop time of 0.418556 on 1 procs for 901 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.787552994 -407.794241506 -407.794241506 Force two-norm initial, final = 1.08537 7.04183e-12 Force max component initial, final = 0.883035 6.68086e-12 Final line search alpha, max atom move = 1 6.68086e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31348 | 0.31348 | 0.31348 | 0.0 | 74.90 Neigh | 0.037565 | 0.037565 | 0.037565 | 0.0 | 8.97 Comm | 0.018246 | 0.018246 | 0.018246 | 0.0 | 4.36 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.15 Other | | 0.0485 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 150 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599194 -407.90079 -407.90079 -1096.2046 -1939.0681 85.697655 -1435.2433 -407.90079 0 1599200 -407.90818 -407.90818 18.555951 -687.54881 -91.365072 834.58174 -407.90818 0 1599300 -407.91159 -407.91159 39.489173 92.059916 -8.080961 34.488564 -407.91159 0 1599400 -407.91177 -407.91177 0.08659869 -0.49690564 -0.053696451 0.81039816 -407.91177 0 1599500 -407.91177 -407.91177 -1.7324243 -1.1579224 -2.7569368 -1.2824135 -407.91177 0 1599600 -407.91177 -407.91177 -0.0020455151 0.0013273062 -0.0046965722 -0.0027672792 -407.91177 0 1599700 -407.91177 -407.91177 9.7265631e-06 -4.3264877e-05 -1.1444471e-05 8.3889037e-05 -407.91177 0 1599800 -407.91177 -407.91177 -1.3635643e-07 1.1441452e-06 -1.4567291e-06 -9.6485464e-08 -407.91177 0 1599900 -407.91177 -407.91177 -2.150614e-09 3.4977288e-10 -5.2186243e-09 -1.5829907e-09 -407.91177 0 1600000 -407.91177 -407.91177 -9.0927349e-10 -1.2236419e-09 3.4923315e-10 -1.8534117e-09 -407.91177 0 1600001 -407.91177 -407.91177 -2.1378437e-10 -2.5013514e-09 4.9947784e-10 1.3605204e-09 -407.91177 0 Loop time of 0.355501 on 1 procs for 807 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.900790981 -407.911771477 -407.911771477 Force two-norm initial, final = 2.10935 2.77967e-12 Force max component initial, final = 1.66406 2.14678e-12 Final line search alpha, max atom move = 1 2.14678e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27166 | 0.27166 | 0.27166 | 0.0 | 76.42 Neigh | 0.024999 | 0.024999 | 0.024999 | 0.0 | 7.03 Comm | 0.015609 | 0.015609 | 0.015609 | 0.0 | 4.39 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.18 Other | | 0.0425 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9361 Ave neighs/atom = 80.6983 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600001 -407.99836 -407.99836 -992.59864 -1888.5468 140.65983 -1229.909 -407.99836 0 1600100 -408.00685 -408.00685 -34.493274 -73.837493 31.760615 -61.402944 -408.00685 0 1600200 -408.00691 -408.00691 -8.3977356 0.23153394 -17.272633 -8.1521074 -408.00691 0 1600300 -408.00691 -408.00691 -0.077113405 -0.26452977 0.033628566 -0.00043900636 -408.00691 0 1600400 -408.00691 -408.00691 0.1478884 0.20020785 0.46201738 -0.21856003 -408.00691 0 1600500 -408.00691 -408.00691 0.04175793 0.034472802 0.0025087291 0.088292259 -408.00691 0 1600600 -408.00691 -408.00691 0.0044688371 0.0080617071 0.0063576014 -0.0010127972 -408.00691 0 1600700 -408.00691 -408.00691 0.00020090691 -0.00020741066 -8.8802707e-06 0.00081901166 -408.00691 0 1600800 -408.00691 -408.00691 1.0566929e-07 6.7330096e-08 1.5599505e-07 9.3682712e-08 -408.00691 0 1600883 -408.00691 -408.00691 5.4344167e-09 4.4372382e-09 6.5183222e-09 5.3476897e-09 -408.00691 0 Loop time of 0.3815 on 1 procs for 882 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.998360681 -408.00690785 -408.00690785 Force two-norm initial, final = 1.96776 8.39054e-12 Force max component initial, final = 1.61951 5.583e-12 Final line search alpha, max atom move = 1 5.583e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29473 | 0.29473 | 0.29473 | 0.0 | 77.26 Neigh | 0.023053 | 0.023053 | 0.023053 | 0.0 | 6.04 Comm | 0.016484 | 0.016484 | 0.016484 | 0.0 | 4.32 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.18 Other | | 0.04642 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600883 -408.06627 -408.06627 -697.75354 -1465.8005 226.84486 -854.30494 -408.06627 0 1600900 -408.07029 -408.07029 -342.9266 -343.20407 -320.24466 -365.33107 -408.07029 0 1601000 -408.07079 -408.07079 -9.0346594 7.628884 -33.242194 -1.4906682 -408.07079 0 1601100 -408.0708 -408.0708 -0.91876627 -1.7874081 0.2181786 -1.1870694 -408.0708 0 1601200 -408.0708 -408.0708 -0.98017114 -1.0905063 -0.89734441 -0.95266269 -408.0708 0 1601300 -408.0708 -408.0708 -0.10294088 -0.034819693 -0.060155024 -0.21384791 -408.0708 0 1601400 -408.0708 -408.0708 -0.1566134 0.10162558 -0.39332501 -0.17814077 -408.0708 0 1601500 -408.0708 -408.0708 -0.040309421 -0.025568505 -0.075053567 -0.020306191 -408.0708 0 1601586 -408.0708 -408.0708 -0.01038271 -0.042172375 0.085241592 -0.074217347 -408.0708 0 Loop time of 0.300979 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.06626877 -408.070804656 -408.070804656 Force two-norm initial, final = 1.4882 0.000119014 Force max component initial, final = 1.25617 7.29794e-05 Final line search alpha, max atom move = 1 7.29794e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23287 | 0.23287 | 0.23287 | 0.0 | 77.37 Neigh | 0.017804 | 0.017804 | 0.017804 | 0.0 | 5.92 Comm | 0.012941 | 0.012941 | 0.012941 | 0.0 | 4.30 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.18 Other | | 0.03675 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.474 | 4.474 | 4.474 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601586 -408.10021 -408.10021 -374.23925 -969.71418 299.76759 -452.77115 -408.10021 0 1601600 -408.10169 -408.10169 -51.60468 -87.798126 -26.583791 -40.432124 -408.10169 0 1601700 -408.10188 -408.10188 -1.6132452 0.41059929 -5.5888689 0.33853409 -408.10188 0 1601800 -408.10189 -408.10189 0.50797276 -0.29441791 2.3121849 -0.49384868 -408.10189 0 1601900 -408.10189 -408.10189 0.48391325 0.90570481 -0.036732928 0.58276788 -408.10189 0 1602000 -408.10189 -408.10189 0.001226706 0.01563396 -0.0073771583 -0.0045766838 -408.10189 0 1602100 -408.10189 -408.10189 1.228566e-05 1.7666032e-05 1.4981347e-05 4.2096006e-06 -408.10189 0 1602200 -408.10189 -408.10189 -2.0373929e-09 -9.0138907e-08 -9.0144708e-08 1.7417144e-07 -408.10189 0 1602300 -408.10189 -408.10189 8.7977483e-09 -1.600671e-08 1.752364e-08 2.4876315e-08 -408.10189 0 1602348 -408.10189 -408.10189 -5.9496757e-09 -5.7347997e-09 -5.5709982e-09 -6.5432293e-09 -408.10189 0 Loop time of 0.344461 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.10020869 -408.101892155 -408.101892155 Force two-norm initial, final = 0.963211 9.55598e-12 Force max component initial, final = 0.830648 5.60422e-12 Final line search alpha, max atom move = 1 5.60422e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26546 | 0.26546 | 0.26546 | 0.0 | 77.07 Neigh | 0.020388 | 0.020388 | 0.020388 | 0.0 | 5.92 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 4.37 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.04 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.18 Other | | 0.04281 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 83 Dangerous builds = 45 All done Total wall time: 0:12:41 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26136 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 2 1 38 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) = 4.347 | 4.347 | 4.347 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -407.21829 -407.21829 1109.3303 -1946.8987 -1946.8987 7221.7884 -407.21829 0 100 -407.55308 -407.55308 -108.14673 78.387943 42.158114 -444.98624 -407.55308 0 200 -407.55523 -407.55523 -2.1045078 10.121279 14.522201 -30.957003 -407.55523 0 300 -407.55621 -407.55621 5.7112454 4.1866337 4.8785931 8.0685094 -407.55621 0 400 -407.55626 -407.55626 2.4254969 6.5704972 -2.4298603 3.1358538 -407.55626 0 500 -408.08086 -408.08086 -153.96559 348.85561 -216.95908 -593.79329 -408.08086 0 600 -408.13706 -408.13706 -251.65773 -614.29481 300.73707 -441.41545 -408.13706 0 700 -408.15736 -408.15736 -368.3661 -173.725 -484.92491 -446.44839 -408.15736 0 800 -408.17016 -408.17016 -281.73331 -525.18621 -180.48056 -139.53316 -408.17016 0 900 -408.17849 -408.17849 -40.476384 -4.8528544 -114.43689 -2.139413 -408.17849 0 1000 -408.19374 -408.19374 -284.96919 187.61231 -429.00638 -613.51349 -408.19374 0 1100 -408.1966 -408.1966 -16.059266 221.69976 -155.04856 -114.829 -408.1966 0 1200 -408.19801 -408.19801 -20.961443 -17.036971 74.970331 -120.81769 -408.19801 0 1300 -408.1983 -408.1983 5.3530254 -6.2775693 10.268687 12.067959 -408.1983 0 1400 -408.19858 -408.19858 -21.701372 -14.199805 -51.059611 0.15530005 -408.19858 0 1500 -408.19925 -408.19925 -3.4955044 -1.0178591 -3.9927711 -5.4758831 -408.19925 0 1600 -408.19932 -408.19932 -6.5120129 -6.2285304 -7.7394657 -5.5680426 -408.19932 0 1700 -408.19933 -408.19933 -1.3535672 -6.6281434 -1.7332775 4.3007191 -408.19933 0 1800 -408.19938 -408.19938 -0.03336768 -1.8973907 0.25416265 1.543125 -408.19938 0 1900 -408.19939 -408.19939 0.76055947 -0.8038382 2.3662171 0.71929947 -408.19939 0 2000 -408.1994 -408.1994 -0.23494517 -0.017961954 -0.32328369 -0.36358988 -408.1994 0 2100 -408.19941 -408.19941 4.0716722 5.5247671 3.2115077 3.478742 -408.19941 0 2200 -408.19941 -408.19941 1.5587156 1.3443864 1.5211354 1.810625 -408.19941 0 2300 -408.19941 -408.19941 -0.62287056 -0.020153093 -1.9560596 0.10760101 -408.19941 0 2400 -408.19941 -408.19941 -2.4185301 -1.443696 -4.7234032 -1.0884913 -408.19941 0 2500 -408.19942 -408.19942 -3.4406815 -1.4190493 -5.8242978 -3.0786973 -408.19942 0 2600 -408.19942 -408.19942 0.38903642 0.37330864 0.080674562 0.71312606 -408.19942 0 2700 -408.19942 -408.19942 0.20194451 -0.037693104 0.21737522 0.42615142 -408.19942 0 2737 -408.19942 -408.19942 -0.048618821 -0.056736139 -0.056174879 -0.032945444 -408.19942 0 Loop time of 1.31787 on 1 procs for 2737 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.218287114 -408.199415459 -408.199415459 Force two-norm initial, final = 7.23547 9.14317e-05 Force max component initial, final = 6.17529 4.86709e-05 Final line search alpha, max atom move = 1 4.86709e-05 Iterations, force evaluations = 2737 5475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87198 | 0.87198 | 0.87198 | 0.0 | 66.17 Neigh | 0.22731 | 0.22731 | 0.22731 | 0.0 | 17.25 Comm | 0.066934 | 0.066934 | 0.066934 | 0.0 | 5.08 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1512 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9393 Ave neighs/atom = 80.9741 Neighbor list builds = 940 Dangerous builds = 551 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2737 -407.26686 -407.26686 1223.6896 2073.0989 -4971.6932 6569.6633 -407.26686 0 2800 -407.52191 -407.52191 -1344.8488 -2277.6199 -736.02049 -1020.9061 -407.52191 0 2900 -408.00352 -408.00352 -362.97115 271.23923 -296.3567 -1063.796 -408.00352 0 3000 -408.06092 -408.06092 195.77608 398.36027 -172.54533 361.5133 -408.06092 0 3100 -408.08537 -408.08537 -168.73261 -184.48692 -132.82198 -188.88893 -408.08537 0 3200 -408.0944 -408.0944 -39.267563 -63.882763 1.2385193 -55.158446 -408.0944 0 3300 -408.10273 -408.10273 460.9622 331.427 644.56629 406.89332 -408.10273 0 3400 -408.10405 -408.10405 9.2347567 15.535996 18.123239 -5.9549655 -408.10405 0 3500 -408.10494 -408.10494 -25.258368 -33.96618 -16.444642 -25.364281 -408.10494 0 3600 -408.1053 -408.1053 -15.040986 -61.146333 -1.8069257 17.8303 -408.1053 0 3700 -408.10641 -408.10641 -2.5258977 -3.8024361 -1.956331 -1.818926 -408.10641 0 3800 -408.10645 -408.10645 -2.8438836 -1.9289058 -3.455665 -3.1470802 -408.10645 0 3900 -408.10647 -408.10647 -13.411519 -15.131301 -14.074188 -11.029067 -408.10647 0 4000 -408.10648 -408.10648 3.0636904 1.0452911 4.3017804 3.8439996 -408.10648 0 4100 -408.10648 -408.10648 -0.058647306 3.1154351 -7.6929863 4.4016092 -408.10648 0 4200 -408.10648 -408.10648 -0.10496687 -0.38149929 0.1933601 -0.12676143 -408.10648 0 4300 -408.10649 -408.10649 -1.1019795 -3.6089285 1.5396824 -1.2366924 -408.10649 0 4400 -408.10649 -408.10649 -0.017873267 -0.10036585 0.029972922 0.01677313 -408.10649 0 4500 -408.10649 -408.10649 0.016318142 0.01798113 -0.076170208 0.10714351 -408.10649 0 4600 -408.10649 -408.10649 0.0515052 0.07065568 0.093339969 -0.0094800503 -408.10649 0 4699 -408.10649 -408.10649 0.020085889 0.020667574 0.021912973 0.017677119 -408.10649 0 Loop time of 1.01131 on 1 procs for 1962 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.266860188 -408.106489411 -408.106489411 Force two-norm initial, final = 7.68979 3.0473e-05 Force max component initial, final = 5.62123 1.88195e-05 Final line search alpha, max atom move = 1 1.88195e-05 Iterations, force evaluations = 1962 3924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6942 | 0.6942 | 0.6942 | 0.0 | 68.64 Neigh | 0.1514 | 0.1514 | 0.1514 | 0.0 | 14.97 Comm | 0.05211 | 0.05211 | 0.05211 | 0.0 | 5.15 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1133 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 581 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4699 -408.10613 -408.10613 -0.31977174 -75.505311 71.121053 3.4249423 -408.10613 0 4700 -408.10613 -408.10613 3.3273842 -0.32531659 8.2974028 2.0100663 -408.10613 0 4800 -408.10614 -408.10614 0.21927185 0.17230986 0.2825503 0.20295539 -408.10614 0 4900 -408.10614 -408.10614 -0.017554707 0.012302066 -0.018408942 -0.046557245 -408.10614 0 5000 -408.10614 -408.10614 0.0023866316 0.0035284465 0.00042037528 0.003211073 -408.10614 0 5100 -408.10614 -408.10614 5.3725136e-06 7.3010614e-06 6.4753508e-06 2.3411287e-06 -408.10614 0 5200 -408.10614 -408.10614 1.597906e-08 3.9086374e-08 2.1777255e-09 6.6730806e-09 -408.10614 0 5275 -408.10614 -408.10614 -3.3982928e-09 -8.7439149e-09 -1.8917269e-09 4.4076335e-10 -408.10614 0 Loop time of 0.241284 on 1 procs for 576 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.106129916 -408.106141134 -408.106141134 Force two-norm initial, final = 0.0894465 7.9099e-12 Force max component initial, final = 0.064659 7.4883e-12 Final line search alpha, max atom move = 1 7.4883e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2001 | 0.2001 | 0.2001 | 0.0 | 82.93 Neigh | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.41 Comm | 0.0094256 | 0.0094256 | 0.0094256 | 0.0 | 3.91 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.18 Other | | 0.03026 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 5275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5275 -408.1051 -408.1051 7.9579436 -65.097176 75.017414 13.953592 -408.1051 0 5300 -408.10511 -408.10511 0.78941542 0.3085854 0.90770309 1.1519578 -408.10511 0 5400 -408.10511 -408.10511 -0.092916344 0.42014186 0.016410929 -0.71530182 -408.10511 0 5500 -408.10511 -408.10511 0.25390501 0.12628881 0.27958052 0.3558457 -408.10511 0 5600 -408.10511 -408.10511 0.010187474 0.035488736 0.22882743 -0.23375374 -408.10511 0 5700 -408.10511 -408.10511 -0.33260135 -0.44905982 -0.087119506 -0.46162473 -408.10511 0 5800 -408.10511 -408.10511 -0.084556042 0.021714411 -0.08061079 -0.19477175 -408.10511 0 5900 -408.10511 -408.10511 -0.027840381 -0.037743137 -0.05479538 0.0090173737 -408.10511 0 6000 -408.10511 -408.10511 -0.20043 -0.22985949 -0.17038037 -0.20105013 -408.10511 0 6100 -408.10511 -408.10511 0.00013382375 -0.0007705931 0.00099107663 0.00018098771 -408.10511 0 6199 -408.10511 -408.10511 -5.2633177e-06 6.6541736e-08 -1.1054904e-05 -4.8015912e-06 -408.10511 0 Loop time of 0.373479 on 1 procs for 924 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.105101971 -408.105112268 -408.105112268 Force two-norm initial, final = 0.0864255 1.04181e-08 Force max component initial, final = 0.0642412 9.46639e-09 Final line search alpha, max atom move = 1 9.46639e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30754 | 0.30754 | 0.30754 | 0.0 | 82.34 Neigh | 0.0014784 | 0.0014784 | 0.0014784 | 0.0 | 0.40 Comm | 0.015382 | 0.015382 | 0.015382 | 0.0 | 4.12 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.19 Other | | 0.04824 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 6199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6199 -408.10342 -408.10342 16.318859 -54.379634 78.833454 24.502757 -408.10342 0 6200 -408.10342 -408.10342 -33.007722 -40.679049 -21.748701 -36.595417 -408.10342 0 6300 -408.10343 -408.10343 -0.34536119 0.7489273 -1.8597649 0.074754085 -408.10343 0 6400 -408.10343 -408.10343 -0.039544988 -0.004983419 -0.41067288 0.29702134 -408.10343 0 6500 -408.10343 -408.10343 -0.00012415219 -0.00016084501 -0.0008939091 0.00068229756 -408.10343 0 6569 -408.10343 -408.10343 -0.00034780714 -0.00035769081 -0.000320626 -0.00036510461 -408.10343 0 Loop time of 0.154937 on 1 procs for 370 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.103419933 -408.103430238 -408.103430238 Force two-norm initial, final = 0.0852291 6.84294e-07 Force max component initial, final = 0.0675095 3.12661e-07 Final line search alpha, max atom move = 1 3.12661e-07 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12523 | 0.12523 | 0.12523 | 0.0 | 80.83 Neigh | 0.0025291 | 0.0025291 | 0.0025291 | 0.0 | 1.63 Comm | 0.006371 | 0.006371 | 0.006371 | 0.0 | 4.11 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.17 Other | | 0.02048 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 6569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6569 -408.10111 -408.10111 24.103735 -45.347841 83.245264 34.413781 -408.10111 0 6600 -408.10112 -408.10112 -0.4393262 -0.43488391 -1.1414484 0.25835376 -408.10112 0 6700 -408.10112 -408.10112 0.73418476 1.7511609 0.46124802 -0.0098546776 -408.10112 0 6800 -408.10112 -408.10112 -0.039121745 0.15692042 -0.13148071 -0.14280495 -408.10112 0 6900 -408.10112 -408.10112 -0.0041070402 -0.0100256 -0.005642031 0.0033465108 -408.10112 0 7000 -408.10112 -408.10112 -5.6012709e-05 0.0041952884 -0.0028891992 -0.0014741274 -408.10112 0 7100 -408.10112 -408.10112 1.2117408e-06 -6.3636584e-06 2.4574456e-06 7.5414351e-06 -408.10112 0 7179 -408.10112 -408.10112 -1.4009654e-06 -1.7754502e-06 -1.7348888e-06 -6.9255718e-07 -408.10112 0 Loop time of 0.25662 on 1 procs for 610 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.101113258 -408.101124695 -408.101124695 Force two-norm initial, final = 0.0870485 2.21515e-09 Force max component initial, final = 0.0712885 1.52054e-09 Final line search alpha, max atom move = 1 1.52054e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21043 | 0.21043 | 0.21043 | 0.0 | 82.00 Neigh | 0.0029953 | 0.0029953 | 0.0029953 | 0.0 | 1.17 Comm | 0.01035 | 0.01035 | 0.01035 | 0.0 | 4.03 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.18 Other | | 0.03231 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 7179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7179 -408.09819 -408.09819 30.293022 -41.269892 89.666221 42.482737 -408.09819 0 7200 -408.0982 -408.0982 -2.0343708 4.4537056 -4.150061 -6.4067571 -408.0982 0 7300 -408.09821 -408.09821 0.42205716 0.091097404 0.29783 0.87724407 -408.09821 0 7400 -408.09821 -408.09821 0.012918781 0.010609668 0.00017086283 0.027975813 -408.09821 0 7493 -408.09821 -408.09821 -0.0014222395 -0.00016360134 0.0043473403 -0.0084504575 -408.09821 0 Loop time of 0.13035 on 1 procs for 314 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.098192075 -408.098205647 -408.098205647 Force two-norm initial, final = 0.0928401 8.22122e-06 Force max component initial, final = 0.0767885 7.23688e-06 Final line search alpha, max atom move = 1 7.23688e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10634 | 0.10634 | 0.10634 | 0.0 | 81.58 Neigh | 0.001965 | 0.001965 | 0.001965 | 0.0 | 1.51 Comm | 0.0054498 | 0.0054498 | 0.0054498 | 0.0 | 4.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.03 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.21 Other | | 0.01629 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 7493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7493 -408.09466 -408.09466 36.257393 -37.542469 96.096126 50.218522 -408.09466 0 7500 -408.09467 -408.09467 -9.5818999 -5.4910748 4.266416 -27.521041 -408.09467 0 7600 -408.09467 -408.09467 0.17202692 0.052859118 0.19119222 0.27202942 -408.09467 0 7700 -408.09467 -408.09467 0.25607925 0.31106863 0.042237681 0.41493144 -408.09467 0 7800 -408.09467 -408.09467 0.046456813 0.13471785 0.016240536 -0.01158795 -408.09467 0 7900 -408.09467 -408.09467 0.014010729 -0.026050215 0.021387853 0.04669455 -408.09467 0 8000 -408.09467 -408.09467 -1.1984775e-05 -2.6063304e-05 -7.3909396e-06 -2.5000799e-06 -408.09467 0 8100 -408.09467 -408.09467 1.2832014e-07 5.3166374e-08 4.7188085e-08 2.8460596e-07 -408.09467 0 8159 -408.09467 -408.09467 -7.2322867e-10 -3.7099972e-09 2.9871189e-10 1.2415993e-09 -408.09467 0 Loop time of 0.29075 on 1 procs for 666 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.09465743 -408.094673574 -408.094673574 Force two-norm initial, final = 0.0992166 7.05251e-12 Force max component initial, final = 0.0822967 3.17747e-12 Final line search alpha, max atom move = 1 3.17747e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23472 | 0.23472 | 0.23472 | 0.0 | 80.73 Neigh | 0.0040667 | 0.0040667 | 0.0040667 | 0.0 | 1.40 Comm | 0.011647 | 0.011647 | 0.011647 | 0.0 | 4.01 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.19 Other | | 0.03967 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 8159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8159 -408.09051 -408.09051 41.874245 -33.885106 102.30132 57.206517 -408.09051 0 8200 -408.09053 -408.09053 1.5028869 1.4908752 2.2116249 0.80616068 -408.09053 0 8300 -408.09053 -408.09053 0.37039809 -0.35350829 0.70888298 0.75581957 -408.09053 0 8400 -408.09053 -408.09053 0.045728618 0.016182223 0.034037184 0.086966447 -408.09053 0 8500 -408.09053 -408.09053 0.083039911 0.024800581 0.039032697 0.18528645 -408.09053 0 8600 -408.09053 -408.09053 0.0014952419 0.0029474568 -0.0001125787 0.0016508477 -408.09053 0 8694 -408.09053 -408.09053 7.5328764e-05 0.00011557933 3.5752026e-05 7.4654936e-05 -408.09053 0 Loop time of 0.231148 on 1 procs for 535 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.090512487 -408.090531485 -408.090531485 Force two-norm initial, final = 0.10559 1.26372e-07 Force max component initial, final = 0.087613 9.89922e-08 Final line search alpha, max atom move = 1 9.89922e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1876 | 0.1876 | 0.1876 | 0.0 | 81.16 Neigh | 0.0041864 | 0.0041864 | 0.0041864 | 0.0 | 1.81 Comm | 0.0094707 | 0.0094707 | 0.0094707 | 0.0 | 4.10 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.20 Other | | 0.02936 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 8694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8694 -408.08576 -408.08576 47.37759 -30.22587 108.32213 64.036504 -408.08576 0 8700 -408.08578 -408.08578 -27.728648 -26.827432 -12.864445 -43.494068 -408.08578 0 8800 -408.08578 -408.08578 -0.28431305 -0.3403947 0.13223006 -0.6447745 -408.08578 0 8900 -408.08578 -408.08578 -0.71344298 -1.339757 -0.68334903 -0.11722286 -408.08578 0 9000 -408.08578 -408.08578 -0.048243503 -0.095897953 -0.04004606 -0.0087864948 -408.08578 0 9100 -408.08578 -408.08578 -0.01139419 -0.017641948 -0.020731989 0.0041913671 -408.08578 0 9200 -408.08578 -408.08578 -0.0013614728 0.00080467996 0.00018366386 -0.0050727621 -408.08578 0 9300 -408.08578 -408.08578 -0.0019355005 0.0016137265 -0.0015794004 -0.0058408277 -408.08578 0 9304 -408.08578 -408.08578 -0.0029522415 -0.0045335854 -0.002316659 -0.0020064799 -408.08578 0 Loop time of 0.256726 on 1 procs for 610 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.085762291 -408.085784411 -408.085784411 Force two-norm initial, final = 0.112085 4.80075e-06 Force max component initial, final = 0.092772 3.88308e-06 Final line search alpha, max atom move = 1 3.88308e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21115 | 0.21115 | 0.21115 | 0.0 | 82.25 Neigh | 0.001981 | 0.001981 | 0.001981 | 0.0 | 0.77 Comm | 0.010516 | 0.010516 | 0.010516 | 0.0 | 4.10 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.04 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.18 Other | | 0.03252 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 9304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9304 -408.08041 -408.08041 53.025827 -26.505381 114.1866 71.396265 -408.08041 0 9400 -408.08044 -408.08044 -0.010141576 -0.50850769 0.72721494 -0.24913198 -408.08044 0 9500 -408.08044 -408.08044 -0.016614569 -0.053923958 -0.24942086 0.25350111 -408.08044 0 9600 -408.08044 -408.08044 -0.027806126 -0.028092545 -0.027416217 -0.027909616 -408.08044 0 9700 -408.08044 -408.08044 -0.00057966637 -0.0010609887 -0.00097064018 0.0002926298 -408.08044 0 9800 -408.08044 -408.08044 -0.00020498388 -0.0010177545 -3.5718574e-05 0.00043852147 -408.08044 0 9900 -408.08044 -408.08044 -2.7850562e-06 -4.4653393e-06 -1.6762554e-06 -2.2135738e-06 -408.08044 0 10000 -408.08044 -408.08044 -6.3722978e-08 1.3193826e-07 -6.5724275e-07 3.3413555e-07 -408.08044 0 10016 -408.08044 -408.08044 4.6890071e-08 3.6903481e-08 4.9759199e-08 5.4007531e-08 -408.08044 0 Loop time of 0.277311 on 1 procs for 712 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.080413405 -408.080438932 -408.080438932 Force two-norm initial, final = 0.118955 8.18303e-11 Force max component initial, final = 0.0977978 4.62567e-11 Final line search alpha, max atom move = 1 4.62567e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22494 | 0.22494 | 0.22494 | 0.0 | 81.11 Neigh | 0.0025935 | 0.0025935 | 0.0025935 | 0.0 | 0.94 Comm | 0.012327 | 0.012327 | 0.012327 | 0.0 | 4.45 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.18 Other | | 0.03686 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 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 : 10016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10016 -408.07447 -408.07447 58.520443 -22.801842 119.90451 78.458661 -408.07447 0 10100 -408.0745 -408.0745 0.15451375 0.30659135 0.71783683 -0.56088694 -408.0745 0 10200 -408.0745 -408.0745 0.088068266 -0.011386639 0.039891447 0.23569999 -408.0745 0 10300 -408.0745 -408.0745 0.00054152054 -0.0012203567 -0.00053962141 0.0033845397 -408.0745 0 10400 -408.0745 -408.0745 -3.4634327e-05 0.00022637879 -0.00019724931 -0.00013303246 -408.0745 0 10455 -408.0745 -408.0745 2.0967379e-07 4.7216951e-07 -7.4966323e-07 9.0651508e-07 -408.0745 0 Loop time of 0.18104 on 1 procs for 439 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.074474452 -408.074503787 -408.074503787 Force two-norm initial, final = 0.125827 1.2503e-09 Force max component initial, final = 0.102699 7.76447e-10 Final line search alpha, max atom move = 1 7.76447e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14494 | 0.14494 | 0.14494 | 0.0 | 80.06 Neigh | 0.0050993 | 0.0050993 | 0.0050993 | 0.0 | 2.82 Comm | 0.0076237 | 0.0076237 | 0.0076237 | 0.0 | 4.21 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.18 Other | | 0.023 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 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 : 10455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10455 -408.06796 -408.06796 63.848854 -19.120065 125.47567 85.190954 -408.06796 0 10500 -408.06799 -408.06799 -0.87092758 0.047352675 -1.0667689 -1.5933665 -408.06799 0 10600 -408.06799 -408.06799 -0.0074270404 -0.053708768 0.0022363769 0.02919127 -408.06799 0 10700 -408.06799 -408.06799 -0.14490028 -0.094923121 -0.18510231 -0.1546754 -408.06799 0 10800 -408.06799 -408.06799 -0.00055608429 -0.0015797121 0.000919284 -0.0010078248 -408.06799 0 10805 -408.06799 -408.06799 0.0039317429 0.0048567848 0.0032709239 0.0036675201 -408.06799 0 Loop time of 0.141008 on 1 procs for 350 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.067956376 -408.067989554 -408.067989554 Force two-norm initial, final = 0.132633 5.922e-06 Force max component initial, final = 0.107475 4.16039e-06 Final line search alpha, max atom move = 1 4.16039e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11342 | 0.11342 | 0.11342 | 0.0 | 80.44 Neigh | 0.0030272 | 0.0030272 | 0.0030272 | 0.0 | 2.15 Comm | 0.0060427 | 0.0060427 | 0.0060427 | 0.0 | 4.29 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.03 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.19 Other | | 0.0182 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 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 : 10805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10805 -408.06087 -408.06087 69.030918 -15.43644 130.91307 91.616123 -408.06087 0 10900 -408.06091 -408.06091 1.3682997 4.7523769 0.59357654 -1.2410544 -408.06091 0 11000 -408.06091 -408.06091 0.058167046 -0.16773199 0.2202698 0.12196333 -408.06091 0 11100 -408.06091 -408.06091 0.010534327 0.042276485 -0.0091307675 -0.0015427363 -408.06091 0 11200 -408.06091 -408.06091 1.7298555e-05 1.9381598e-05 1.5703771e-05 1.6810295e-05 -408.06091 0 11236 -408.06091 -408.06091 9.1664481e-09 -2.3635933e-07 -2.6270014e-07 5.2655882e-07 -408.06091 0 Loop time of 0.171748 on 1 procs for 431 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.060871751 -408.060908935 -408.060908935 Force two-norm initial, final = 0.139349 7.67182e-10 Force max component initial, final = 0.112137 4.51046e-10 Final line search alpha, max atom move = 1 4.51046e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13925 | 0.13925 | 0.13925 | 0.0 | 81.08 Neigh | 0.0024819 | 0.0024819 | 0.0024819 | 0.0 | 1.45 Comm | 0.0073273 | 0.0073273 | 0.0073273 | 0.0 | 4.27 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.04 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.18 Other | | 0.02232 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 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 : 11236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11236 -408.05324 -408.05324 74.066854 -11.752825 136.21349 97.739899 -408.05324 0 11300 -408.05328 -408.05328 3.0291544 2.6887033 4.3138582 2.0849016 -408.05328 0 11400 -408.05328 -408.05328 0.74531357 0.46104885 1.1257272 0.64916467 -408.05328 0 11500 -408.05328 -408.05328 -0.057749104 -0.094649684 -0.058273636 -0.020323992 -408.05328 0 11600 -408.05328 -408.05328 7.9747494e-05 0.00011427778 0.00011548004 9.4846547e-06 -408.05328 0 11700 -408.05328 -408.05328 1.5873553e-07 1.9294724e-07 1.47343e-07 1.3591635e-07 -408.05328 0 11752 -408.05328 -408.05328 1.1731183e-08 5.5584762e-08 5.9550099e-08 -7.9941314e-08 -408.05328 0 Loop time of 0.209468 on 1 procs for 516 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.053235101 -408.0532764 -408.0532764 Force two-norm initial, final = 0.145947 1.01793e-10 Force max component initial, final = 0.116682 6.84803e-11 Final line search alpha, max atom move = 1 6.84803e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1687 | 0.1687 | 0.1687 | 0.0 | 80.54 Neigh | 0.0035908 | 0.0035908 | 0.0035908 | 0.0 | 1.71 Comm | 0.0092101 | 0.0092101 | 0.0092101 | 0.0 | 4.40 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.05 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.20 Other | | 0.02746 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 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 : 11752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11752 -408.04506 -408.04506 78.97968 -8.0428268 141.39293 103.58894 -408.04506 0 11800 -408.04511 -408.04511 2.7448957 5.8202594 1.125224 1.2892037 -408.04511 0 11900 -408.04511 -408.04511 -0.17395927 -0.10844966 -0.37511394 -0.038314227 -408.04511 0 12000 -408.04511 -408.04511 -0.1117151 -0.063972233 -0.082918985 -0.18825407 -408.04511 0 12100 -408.04511 -408.04511 -0.027099427 -0.0072018935 0.0019709269 -0.076067314 -408.04511 0 12187 -408.04511 -408.04511 -0.015612431 -0.025721698 -0.006894709 -0.014220885 -408.04511 0 Loop time of 0.176008 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.045062595 -408.04510809 -408.04510809 Force two-norm initial, final = 0.152428 2.69887e-05 Force max component initial, final = 0.121125 2.20367e-05 Final line search alpha, max atom move = 1 2.20367e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14026 | 0.14026 | 0.14026 | 0.0 | 79.69 Neigh | 0.0049729 | 0.0049729 | 0.0049729 | 0.0 | 2.83 Comm | 0.0076203 | 0.0076203 | 0.0076203 | 0.0 | 4.33 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.03 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.18 Other | | 0.02278 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 12187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12187 -408.03637 -408.03637 83.760566 -4.3260416 146.44715 109.16059 -408.03637 0 12200 -408.03641 -408.03641 -21.285549 -16.909071 0.97803358 -47.925609 -408.03641 0 12300 -408.03642 -408.03642 -0.44176075 -0.59782265 0.57028411 -1.2977437 -408.03642 0 12400 -408.03642 -408.03642 -0.13380954 -0.024841504 0.058000697 -0.43458782 -408.03642 0 12500 -408.03642 -408.03642 -0.057508083 -0.052710899 -0.05857346 -0.061239889 -408.03642 0 12600 -408.03642 -408.03642 -0.0032132677 0.012114268 -0.021113581 -0.00064049098 -408.03642 0 12700 -408.03642 -408.03642 -2.7254127e-05 -2.6974992e-05 -2.3455359e-05 -3.133203e-05 -408.03642 0 12800 -408.03642 -408.03642 2.029124e-07 2.3612627e-07 2.5171867e-07 1.2089226e-07 -408.03642 0 12900 -408.03642 -408.03642 1.2993013e-08 -7.720518e-09 3.2668677e-10 4.6372871e-08 -408.03642 0 12915 -408.03642 -408.03642 2.1318824e-09 7.4392188e-10 -6.2065302e-10 6.2723782e-09 -408.03642 0 Loop time of 0.287941 on 1 procs for 728 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.036371947 -408.03642173 -408.03642173 Force two-norm initial, final = 0.15877 6.69038e-12 Force max component initial, final = 0.125461 5.37368e-12 Final line search alpha, max atom move = 1 5.37368e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23261 | 0.23261 | 0.23261 | 0.0 | 80.79 Neigh | 0.0045311 | 0.0045311 | 0.0045311 | 0.0 | 1.57 Comm | 0.012299 | 0.012299 | 0.012299 | 0.0 | 4.27 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.18 Other | | 0.03788 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 12915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12915 -408.02718 -408.02718 88.465903 -0.51502262 151.40217 114.51056 -408.02718 0 13000 -408.02724 -408.02724 -2.8960246 -3.6459992 -3.3848507 -1.657224 -408.02724 0 13100 -408.02724 -408.02724 0.30866208 -0.050522862 0.71315722 0.26335189 -408.02724 0 13200 -408.02724 -408.02724 0.33644967 0.45241651 0.42160151 0.135331 -408.02724 0 13300 -408.02724 -408.02724 -0.0051629508 -0.027728252 0.03053494 -0.01829554 -408.02724 0 13344 -408.02724 -408.02724 0.0011842751 0.0017400054 0.0050717523 -0.0032589324 -408.02724 0 Loop time of 0.175543 on 1 procs for 429 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.027182419 -408.027236537 -408.027236537 Force two-norm initial, final = 0.165006 6.18573e-06 Force max component initial, final = 0.129713 4.34513e-06 Final line search alpha, max atom move = 1 4.34513e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13904 | 0.13904 | 0.13904 | 0.0 | 79.20 Neigh | 0.0060737 | 0.0060737 | 0.0060737 | 0.0 | 3.46 Comm | 0.0076303 | 0.0076303 | 0.0076303 | 0.0 | 4.35 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.03 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.17 Other | | 0.02245 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 13344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13344 -408.01751 -408.01751 93.059881 3.324417 156.2479 119.60732 -408.01751 0 13400 -408.01757 -408.01757 5.7899962 6.8246176 1.5088325 9.0365387 -408.01757 0 13500 -408.01757 -408.01757 -0.39488853 -0.3026245 -0.31669841 -0.56534268 -408.01757 0 13600 -408.01757 -408.01757 -0.00013926869 -0.08314727 0.13061896 -0.047889497 -408.01757 0 13700 -408.01757 -408.01757 0.037260983 0.35968037 -0.26012996 0.012232543 -408.01757 0 13800 -408.01757 -408.01757 0.00010206827 -0.00053278241 -0.0023597624 0.0031987497 -408.01757 0 13813 -408.01757 -408.01757 -0.00018617125 0.00020382304 0.0053335118 -0.0060958486 -408.01757 0 Loop time of 0.190755 on 1 procs for 469 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.017514605 -408.017573125 -408.017573125 Force two-norm initial, final = 0.171106 6.98677e-06 Force max component initial, final = 0.133872 5.22305e-06 Final line search alpha, max atom move = 1 5.22305e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15123 | 0.15123 | 0.15123 | 0.0 | 79.28 Neigh | 0.0064321 | 0.0064321 | 0.0064321 | 0.0 | 3.37 Comm | 0.0082736 | 0.0082736 | 0.0082736 | 0.0 | 4.34 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.18 Other | | 0.02442 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 13813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13813 -408.00739 -408.00739 97.563283 7.2219675 160.98629 124.48159 -408.00739 0 13900 -408.00745 -408.00745 0.83971853 0.9466132 0.45396019 1.1185822 -408.00745 0 14000 -408.00745 -408.00745 -1.4831666 -2.6845136 -1.1054842 -0.65950213 -408.00745 0 14100 -408.00745 -408.00745 -0.13412931 -0.26988499 -0.076502875 -0.056000075 -408.00745 0 14200 -408.00745 -408.00745 0.00017619741 0.0072615697 0.0099457638 -0.016678741 -408.00745 0 14300 -408.00745 -408.00745 0.00080827712 0.00036759379 0.00057081362 0.0014864239 -408.00745 0 14328 -408.00745 -408.00745 1.8789265e-06 1.5399173e-05 -7.4728723e-06 -2.2895216e-06 -408.00745 0 Loop time of 0.20921 on 1 procs for 515 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.007390473 -408.007453448 -408.007453448 Force two-norm initial, final = 0.17708 1.29446e-07 Force max component initial, final = 0.13794 3.08546e-08 Final line search alpha, max atom move = 1 3.08546e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16795 | 0.16795 | 0.16795 | 0.0 | 80.28 Neigh | 0.0044746 | 0.0044746 | 0.0044746 | 0.0 | 2.14 Comm | 0.0089686 | 0.0089686 | 0.0089686 | 0.0 | 4.29 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.18 Other | | 0.02736 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 14328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14328 -407.99683 -407.99683 101.9888 11.190678 165.62136 129.15437 -407.99683 0 14400 -407.9969 -407.9969 -1.1911469 2.0537389 -8.0374978 2.4103184 -407.9969 0 14500 -407.9969 -407.9969 0.054471898 0.29356572 0.20042728 -0.3305773 -407.9969 0 14600 -407.9969 -407.9969 -0.037495093 -0.17098058 0.06760478 -0.0091094757 -407.9969 0 14700 -407.9969 -407.9969 0.00020964179 0.0042682507 -0.0026011552 -0.0010381701 -407.9969 0 14800 -407.9969 -407.9969 1.2022301e-06 7.3820356e-06 -5.1706394e-06 1.395294e-06 -407.9969 0 14855 -407.9969 -407.9969 -3.4377053e-09 -3.4144017e-10 9.3263175e-09 -1.9297993e-08 -407.9969 0 Loop time of 0.236981 on 1 procs for 527 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.996833252 -407.996900739 -407.996900739 Force two-norm initial, final = 0.182939 2.96842e-11 Force max component initial, final = 0.141921 1.6537e-11 Final line search alpha, max atom move = 1 1.6537e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18807 | 0.18807 | 0.18807 | 0.0 | 79.36 Neigh | 0.0060413 | 0.0060413 | 0.0060413 | 0.0 | 2.55 Comm | 0.010292 | 0.010292 | 0.010292 | 0.0 | 4.34 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.18 Other | | 0.03209 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 14855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14855 -407.98587 -407.98587 106.34298 15.237346 170.16862 133.62296 -407.98587 0 14900 -407.98594 -407.98594 13.756633 5.4908313 19.75601 16.023059 -407.98594 0 15000 -407.98594 -407.98594 1.0965525 0.40540414 1.1691853 1.7150681 -407.98594 0 15100 -407.98594 -407.98594 0.26564754 0.3285081 0.051193418 0.4172411 -407.98594 0 15200 -407.98594 -407.98594 -0.011396074 -0.0011999055 -0.01735766 -0.015630657 -407.98594 0 15300 -407.98594 -407.98594 -6.4353193e-07 1.0494785e-06 8.0629063e-07 -3.7863649e-06 -407.98594 0 15400 -407.98594 -407.98594 4.5670976e-08 4.9869445e-08 6.2194193e-08 2.4949289e-08 -407.98594 0 15500 -407.98594 -407.98594 -1.3498723e-08 -1.3529099e-08 -3.4619434e-08 7.6523629e-09 -407.98594 0 15533 -407.98594 -407.98594 2.8003496e-09 1.3112513e-08 1.3983446e-09 -6.109809e-09 -407.98594 0 Loop time of 0.272866 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.985867404 -407.985939465 -407.985939465 Force two-norm initial, final = 0.188688 1.31685e-11 Force max component initial, final = 0.145827 1.12381e-11 Final line search alpha, max atom move = 1 1.12381e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21982 | 0.21982 | 0.21982 | 0.0 | 80.56 Neigh | 0.0054414 | 0.0054414 | 0.0054414 | 0.0 | 1.99 Comm | 0.011688 | 0.011688 | 0.011688 | 0.0 | 4.28 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.04 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.18 Other | | 0.03532 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 15533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15533 -407.97452 -407.97452 110.63397 19.369344 174.62714 137.90543 -407.97452 0 15600 -407.97459 -407.97459 0.12583408 -0.27930967 0.89977585 -0.24296396 -407.97459 0 15700 -407.9746 -407.9746 0.2133925 0.85092987 -0.0398775 -0.17087488 -407.9746 0 15800 -407.9746 -407.9746 0.00035514552 0.00076631541 0.00030901036 -9.8892132e-06 -407.9746 0 15835 -407.9746 -407.9746 -0.00021290035 -0.00047212203 -0.00018594949 1.9370486e-05 -407.9746 0 Loop time of 0.123983 on 1 procs for 302 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.974518588 -407.974595291 -407.974595291 Force two-norm initial, final = 0.194335 4.4895e-07 Force max component initial, final = 0.149658 4.0466e-07 Final line search alpha, max atom move = 1 4.0466e-07 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097406 | 0.097406 | 0.097406 | 0.0 | 78.56 Neigh | 0.0049355 | 0.0049355 | 0.0049355 | 0.0 | 3.98 Comm | 0.005475 | 0.005475 | 0.005475 | 0.0 | 4.42 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.03 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.17 Other | | 0.01592 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 15835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15835 -407.96281 -407.96281 114.86924 23.593343 179.0009 142.01349 -407.96281 0 15900 -407.96289 -407.96289 -1.3326936 -1.2135094 -2.7262503 -0.058321062 -407.96289 0 16000 -407.9629 -407.9629 0.017903996 0.13471117 0.27434888 -0.35534806 -407.9629 0 16100 -407.9629 -407.9629 -0.070037348 -0.02637158 -0.087047707 -0.096692757 -407.9629 0 16200 -407.9629 -407.9629 0.031366645 0.0061487048 0.048956732 0.038994497 -407.9629 0 16300 -407.9629 -407.9629 -0.00014318294 -0.00015456235 -0.00012709907 -0.00014788741 -407.9629 0 16377 -407.9629 -407.9629 2.5247487e-06 2.8494284e-06 1.3755007e-06 3.349317e-06 -407.9629 0 Loop time of 0.219252 on 1 procs for 542 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.962813634 -407.962895059 -407.962895059 Force two-norm initial, final = 0.19989 3.95317e-09 Force max component initial, final = 0.153417 2.87074e-09 Final line search alpha, max atom move = 1 2.87074e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17519 | 0.17519 | 0.17519 | 0.0 | 79.90 Neigh | 0.0054607 | 0.0054607 | 0.0054607 | 0.0 | 2.49 Comm | 0.009625 | 0.009625 | 0.009625 | 0.0 | 4.39 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.16 Other | | 0.02856 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 16377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16377 -407.95078 -407.95078 119.05694 27.917614 183.29451 145.95871 -407.95078 0 16400 -407.95086 -407.95086 -2.4469437 0.03197082 -11.17832 3.8055182 -407.95086 0 16500 -407.95087 -407.95087 -0.73418782 0.068998576 -1.0852645 -1.1862975 -407.95087 0 16600 -407.95087 -407.95087 -0.12268276 -0.14279957 -0.13247314 -0.092775565 -407.95087 0 16700 -407.95087 -407.95087 -0.057980608 -0.077643824 -0.047138842 -0.049159159 -407.95087 0 16800 -407.95087 -407.95087 -0.11429684 -0.13556964 -0.13215896 -0.075161938 -407.95087 0 16900 -407.95087 -407.95087 -7.9397253e-07 8.0248583e-06 5.5063608e-06 -1.5913137e-05 -407.95087 0 17000 -407.95087 -407.95087 -1.2157189e-08 -6.3042114e-10 -1.0579516e-08 -2.526163e-08 -407.95087 0 17100 -407.95087 -407.95087 -3.7182503e-09 -2.8368304e-09 -1.9903435e-09 -6.327577e-09 -407.95087 0 17164 -407.95087 -407.95087 4.3135165e-09 -1.3646821e-09 4.7156926e-09 9.5895389e-09 -407.95087 0 Loop time of 0.314886 on 1 procs for 787 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.95078053 -407.95086677 -407.95086677 Force two-norm initial, final = 0.205361 9.37746e-12 Force max component initial, final = 0.157109 8.21994e-12 Final line search alpha, max atom move = 1 8.21994e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25381 | 0.25381 | 0.25381 | 0.0 | 80.60 Neigh | 0.005383 | 0.005383 | 0.005383 | 0.0 | 1.71 Comm | 0.01362 | 0.01362 | 0.01362 | 0.0 | 4.33 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.18 Other | | 0.04138 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 Neighbor list builds = 19 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 : 17164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17164 -407.93845 -407.93845 123.20368 32.347308 187.51125 149.75249 -407.93845 0 17200 -407.93853 -407.93853 -11.346358 4.4801554 -16.503859 -22.015371 -407.93853 0 17300 -407.93854 -407.93854 -0.28948415 -0.032045607 -0.61351202 -0.22289482 -407.93854 0 17400 -407.93854 -407.93854 -0.011467723 -0.030010797 -0.0022188236 -0.0021735475 -407.93854 0 17500 -407.93854 -407.93854 -0.024958168 -0.071793397 0.029583985 -0.032665091 -407.93854 0 17600 -407.93854 -407.93854 -0.0021578738 -0.0052034713 -0.0033099871 0.0020398369 -407.93854 0 17700 -407.93854 -407.93854 -0.0022419013 0.011097379 -0.022290245 0.0044671627 -407.93854 0 17800 -407.93854 -407.93854 -0.001652056 -0.00040403596 -0.0017664492 -0.0027856828 -407.93854 0 17830 -407.93854 -407.93854 -0.00029446468 0.00021857671 0.00015397562 -0.0012559464 -407.93854 0 Loop time of 0.274735 on 1 procs for 666 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.938448415 -407.938539581 -407.938539581 Force two-norm initial, final = 0.210758 1.13478e-06 Force max component initial, final = 0.160736 1.07666e-06 Final line search alpha, max atom move = 1 1.07666e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22057 | 0.22057 | 0.22057 | 0.0 | 80.28 Neigh | 0.0058174 | 0.0058174 | 0.0058174 | 0.0 | 2.12 Comm | 0.011837 | 0.011837 | 0.011837 | 0.0 | 4.31 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.03 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.19 Other | | 0.03591 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 17830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17830 -407.92585 -407.92585 127.3165 36.889469 191.65514 153.4049 -407.92585 0 17900 -407.92594 -407.92594 15.108675 -0.22614555 23.807576 21.744595 -407.92594 0 18000 -407.92594 -407.92594 -0.60428471 -0.55058528 0.024162075 -1.2864309 -407.92594 0 18100 -407.92594 -407.92594 0.049986804 0.14351189 0.30176052 -0.29531199 -407.92594 0 18200 -407.92594 -407.92594 9.75528e-05 -0.00094761198 -0.0019574662 0.0031977366 -407.92594 0 18205 -407.92594 -407.92594 0.0016011102 0.022812635 0.021815985 -0.039825289 -407.92594 0 Loop time of 0.169091 on 1 procs for 375 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.925847592 -407.925943816 -407.925943816 Force two-norm initial, final = 0.216092 4.3686e-05 Force max component initial, final = 0.164301 3.41429e-05 Final line search alpha, max atom move = 1 3.41429e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13278 | 0.13278 | 0.13278 | 0.0 | 78.53 Neigh | 0.0065019 | 0.0065019 | 0.0065019 | 0.0 | 3.85 Comm | 0.0073776 | 0.0073776 | 0.0073776 | 0.0 | 4.36 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.04 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.17 Other | | 0.02208 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 18205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18205 -407.91301 -407.91301 131.40478 41.572463 195.75096 156.89091 -407.91301 0 18300 -407.91311 -407.91311 -0.99693945 0.47840963 -0.6530429 -2.8161851 -407.91311 0 18400 -407.91311 -407.91311 0.039707601 0.19302551 0.039574459 -0.11347717 -407.91311 0 18500 -407.91311 -407.91311 -0.014567189 -0.12152439 0.013531849 0.064290969 -407.91311 0 18600 -407.91311 -407.91311 -0.010361033 -0.012649547 -0.010836571 -0.0075969821 -407.91311 0 18700 -407.91311 -407.91311 -1.6597392e-05 -1.7636359e-05 -2.3457198e-05 -8.6986178e-06 -407.91311 0 18800 -407.91311 -407.91311 -4.4070806e-08 -9.2071386e-08 -9.2146422e-08 5.200539e-08 -407.91311 0 18900 -407.91311 -407.91311 -3.0019765e-08 -3.2745105e-08 -3.3576134e-08 -2.3738057e-08 -407.91311 0 18976 -407.91311 -407.91311 9.7061721e-10 -3.8751354e-10 2.7649711e-09 5.3439404e-10 -407.91311 0 Loop time of 0.313998 on 1 procs for 771 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.913009551 -407.91311098 -407.91311098 Force two-norm initial, final = 0.221371 4.38581e-12 Force max component initial, final = 0.167826 2.37055e-12 Final line search alpha, max atom move = 1 2.37055e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25221 | 0.25221 | 0.25221 | 0.0 | 80.32 Neigh | 0.0065608 | 0.0065608 | 0.0065608 | 0.0 | 2.09 Comm | 0.013473 | 0.013473 | 0.013473 | 0.0 | 4.29 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.20 Other | | 0.04104 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18976 -407.89997 -407.89997 135.46996 46.334501 199.73727 160.33812 -407.89997 0 19000 -407.90006 -407.90006 -22.536237 -28.576868 -34.280904 -4.7509389 -407.90006 0 19100 -407.90007 -407.90007 -0.64730185 -2.6709805 2.5188209 -1.789746 -407.90007 0 19200 -407.90007 -407.90007 -0.027543536 -0.019447134 -0.033967432 -0.029216044 -407.90007 0 19300 -407.90007 -407.90007 -0.010499518 -0.012651405 -0.0067650142 -0.012082136 -407.90007 0 19394 -407.90007 -407.90007 -0.00027011515 -0.00037683249 -0.00012267631 -0.00031083666 -407.90007 0 Loop time of 0.171492 on 1 procs for 418 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.899966952 -407.900073796 -407.900073796 Force two-norm initial, final = 0.226615 5.05009e-07 Force max component initial, final = 0.171259 3.23141e-07 Final line search alpha, max atom move = 1 3.23141e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13603 | 0.13603 | 0.13603 | 0.0 | 79.32 Neigh | 0.0059469 | 0.0059469 | 0.0059469 | 0.0 | 3.47 Comm | 0.0074389 | 0.0074389 | 0.0074389 | 0.0 | 4.34 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.18 Other | | 0.02174 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19394 -407.88676 -407.88676 137.50545 49.097804 201.39944 162.01912 -407.88676 0 19400 -407.88683 -407.88683 -81.711129 -54.83081 -6.6362129 -183.66636 -407.88683 0 19500 -407.88687 -407.88687 -0.98100083 0.12731599 -1.5336093 -1.5367092 -407.88687 0 19600 -407.88687 -407.88687 0.18739931 -0.11967926 0.61890984 0.062967369 -407.88687 0 19700 -407.88687 -407.88687 -0.17177511 -0.59466345 -0.048710652 0.12804876 -407.88687 0 19800 -407.88687 -407.88687 0.060385946 0.087602014 0.085468406 0.008087417 -407.88687 0 19835 -407.88687 -407.88687 -0.00053410189 -0.0024495471 -0.0027255506 0.0035727921 -407.88687 0 Loop time of 0.186744 on 1 procs for 441 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.886756232 -407.886866895 -407.886866895 Force two-norm initial, final = 0.22908 8.7317e-06 Force max component initial, final = 0.172699 3.06383e-06 Final line search alpha, max atom move = 1 3.06383e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14706 | 0.14706 | 0.14706 | 0.0 | 78.75 Neigh | 0.0058863 | 0.0058863 | 0.0058863 | 0.0 | 3.15 Comm | 0.010199 | 0.010199 | 0.010199 | 0.0 | 5.46 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.18 Other | | 0.02321 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19835 -407.87343 -407.87343 135.30633 47.564571 198.18221 160.1722 -407.87343 0 19900 -407.87354 -407.87354 -1.7170585 0.23064236 1.786438 -7.1682558 -407.87354 0 20000 -407.87354 -407.87354 0.022260366 -0.25279686 0.21649463 0.10308332 -407.87354 0 20100 -407.87354 -407.87354 -0.038915736 -0.046004939 -0.00095373304 -0.069788535 -407.87354 0 20200 -407.87354 -407.87354 0.0033503587 0.0033451832 0.0031489624 0.0035569305 -407.87354 0 20300 -407.87354 -407.87354 6.4869679e-07 -1.7264773e-05 6.4324545e-06 1.2778409e-05 -407.87354 0 20400 -407.87354 -407.87354 1.9901447e-09 3.8774748e-09 -7.134955e-09 9.2279144e-09 -407.87354 0 20500 -407.87354 -407.87354 -1.0278628e-08 -8.3102847e-09 -7.9330388e-09 -1.459256e-08 -407.87354 0 20570 -407.87354 -407.87354 1.8287994e-09 2.3921801e-09 2.6424369e-09 4.5178112e-10 -407.87354 0 Loop time of 0.2925 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.873427737 -407.873537017 -407.873537017 Force two-norm initial, final = 0.225713 4.14478e-12 Force max component initial, final = 0.169956 2.26612e-12 Final line search alpha, max atom move = 1 2.26612e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23732 | 0.23732 | 0.23732 | 0.0 | 81.13 Neigh | 0.0034845 | 0.0034845 | 0.0034845 | 0.0 | 1.19 Comm | 0.012801 | 0.012801 | 0.012801 | 0.0 | 4.38 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.18 Other | | 0.03828 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 20570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20570 -407.86003 -407.86003 132.75157 45.921986 194.44718 157.88555 -407.86003 0 20600 -407.86013 -407.86013 21.423936 18.52938 38.786476 6.9559539 -407.86013 0 20700 -407.86014 -407.86014 0.34748559 0.49020186 -1.3519035 1.9041584 -407.86014 0 20800 -407.86014 -407.86014 -0.0015500694 -0.0028397524 -0.00029775478 -0.001512701 -407.86014 0 20900 -407.86014 -407.86014 -0.00044415202 -0.00084584341 -0.00023958546 -0.00024702719 -407.86014 0 21000 -407.86014 -407.86014 -8.8285527e-09 -3.1968923e-08 -1.0447655e-08 1.593092e-08 -407.86014 0 21077 -407.86014 -407.86014 -1.0287508e-09 6.7507778e-10 -5.4965349e-10 -3.2116766e-09 -407.86014 0 Loop time of 0.204199 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.860033055 -407.860140537 -407.860140537 Force two-norm initial, final = 0.221759 5.17311e-12 Force max component initial, final = 0.166769 2.75466e-12 Final line search alpha, max atom move = 1 2.75466e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16389 | 0.16389 | 0.16389 | 0.0 | 80.26 Neigh | 0.0045257 | 0.0045257 | 0.0045257 | 0.0 | 2.22 Comm | 0.0088975 | 0.0088975 | 0.0088975 | 0.0 | 4.36 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.19 Other | | 0.02645 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 21077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21077 -407.84663 -407.84663 130.31957 44.670734 190.72621 155.56176 -407.84663 0 21100 -407.84672 -407.84672 -27.867158 -52.707054 -21.443153 -9.4512669 -407.84672 0 21200 -407.84673 -407.84673 0.56934044 3.8270448 -2.6423514 0.52332795 -407.84673 0 21300 -407.84673 -407.84673 0.39070974 1.196175 -0.4362514 0.41220561 -407.84673 0 21400 -407.84673 -407.84673 0.78672039 0.96546852 1.2283617 0.1663309 -407.84673 0 21500 -407.84673 -407.84673 -1.1116681e-05 -0.00010281722 4.3394339e-05 2.607284e-05 -407.84673 0 21566 -407.84673 -407.84673 -2.0339903e-05 -2.7144803e-05 -3.1199351e-05 -2.6755549e-06 -407.84673 0 Loop time of 0.199981 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.84662846 -407.846734325 -407.846734325 Force two-norm initial, final = 0.217867 5.49436e-08 Force max component initial, final = 0.163592 2.67611e-08 Final line search alpha, max atom move = 1 2.67611e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16071 | 0.16071 | 0.16071 | 0.0 | 80.36 Neigh | 0.0044918 | 0.0044918 | 0.0044918 | 0.0 | 2.25 Comm | 0.0085907 | 0.0085907 | 0.0085907 | 0.0 | 4.30 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.04 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.18 Other | | 0.02576 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 21566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21566 -407.83327 -407.83327 128.01274 43.810979 187.0227 153.20455 -407.83327 0 21600 -407.83337 -407.83337 -1.8356452 -2.4624125 -6.9310775 3.8865544 -407.83337 0 21700 -407.83338 -407.83338 -0.19579103 -0.2257254 -0.17413528 -0.18751241 -407.83338 0 21800 -407.83338 -407.83338 -0.044680655 -0.039414226 -0.073285578 -0.021342161 -407.83338 0 21883 -407.83338 -407.83338 0.015444937 0.027816048 0.012956767 0.0055619963 -407.83338 0 Loop time of 0.129231 on 1 procs for 317 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.833271036 -407.833375494 -407.833375494 Force two-norm initial, final = 0.214039 2.81841e-05 Force max component initial, final = 0.16043 2.38636e-05 Final line search alpha, max atom move = 1 2.38636e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10355 | 0.10355 | 0.10355 | 0.0 | 80.13 Neigh | 0.0030508 | 0.0030508 | 0.0030508 | 0.0 | 2.36 Comm | 0.0056245 | 0.0056245 | 0.0056245 | 0.0 | 4.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.03 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.21 Other | | 0.0167 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 21883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21883 -407.82002 -407.82002 125.84838 43.368656 183.35026 150.82623 -407.82002 0 21900 -407.82011 -407.82011 13.444672 41.118031 -21.961495 21.17748 -407.82011 0 22000 -407.82012 -407.82012 0.038917257 0.064122964 -0.054325468 0.10695428 -407.82012 0 22100 -407.82012 -407.82012 0.034378939 -0.074381501 0.086486543 0.091031774 -407.82012 0 22200 -407.82012 -407.82012 -0.00020566639 -0.00010106003 -0.00017916488 -0.00033677424 -407.82012 0 22300 -407.82012 -407.82012 8.3267295e-07 3.6390708e-07 1.4283716e-06 7.0574012e-07 -407.82012 0 22400 -407.82012 -407.82012 -1.2428387e-09 4.1898474e-09 -1.9883133e-09 -5.9300502e-09 -407.82012 0 22425 -407.82012 -407.82012 -4.3849352e-09 -5.5766395e-09 -8.3130533e-10 -6.7468606e-09 -407.82012 0 Loop time of 0.219133 on 1 procs for 542 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.820018184 -407.820121446 -407.820121446 Force two-norm initial, final = 0.210295 7.6557e-12 Force max component initial, final = 0.157295 5.78839e-12 Final line search alpha, max atom move = 1 5.78839e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17479 | 0.17479 | 0.17479 | 0.0 | 79.76 Neigh | 0.0059915 | 0.0059915 | 0.0059915 | 0.0 | 2.73 Comm | 0.0095263 | 0.0095263 | 0.0095263 | 0.0 | 4.35 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.18 Other | | 0.02835 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 22425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22425 -407.80693 -407.80693 123.69007 43.158965 179.56637 148.34486 -407.80693 0 22500 -407.80703 -407.80703 4.9905239 1.8545849 6.1211105 6.9958762 -407.80703 0 22600 -407.80703 -407.80703 0.039365617 -0.089131166 -0.152106 0.35933402 -407.80703 0 22700 -407.80703 -407.80703 -0.02942128 -0.013659963 -0.12928662 0.054682739 -407.80703 0 22800 -407.80703 -407.80703 0.071191036 0.16002423 -0.010551597 0.06410048 -407.80703 0 22900 -407.80703 -407.80703 0.060583896 0.071106403 0.031757957 0.078887327 -407.80703 0 23000 -407.80703 -407.80703 0.0072271367 0.013754105 0.014960352 -0.0070330461 -407.80703 0 23055 -407.80703 -407.80703 -0.00083723703 -0.0033607255 -0.0013657586 0.002214773 -407.80703 0 Loop time of 0.256699 on 1 procs for 630 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.806927571 -407.807029917 -407.807029917 Force two-norm initial, final = 0.206469 7.59966e-06 Force max component initial, final = 0.154063 2.88371e-06 Final line search alpha, max atom move = 1 2.88371e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20396 | 0.20396 | 0.20396 | 0.0 | 79.46 Neigh | 0.0078115 | 0.0078115 | 0.0078115 | 0.0 | 3.04 Comm | 0.011192 | 0.011192 | 0.011192 | 0.0 | 4.36 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.18 Other | | 0.0332 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23055 -407.79406 -407.79406 118.17466 39.63207 171.84214 143.04978 -407.79406 0 23100 -407.79416 -407.79416 13.962206 -0.34040955 20.211829 22.015199 -407.79416 0 23200 -407.79416 -407.79416 -0.30627051 0.17328068 -0.017095292 -1.0749969 -407.79416 0 23300 -407.79416 -407.79416 0.21663605 -0.20378782 0.31893142 0.53476454 -407.79416 0 23400 -407.79416 -407.79416 -0.27554998 -0.22554026 -0.23618228 -0.36492741 -407.79416 0 23500 -407.79416 -407.79416 0.031980332 0.055119919 0.027585283 0.013235794 -407.79416 0 23600 -407.79416 -407.79416 3.457039e-05 0.00041315 -0.0004664066 0.00015696777 -407.79416 0 23652 -407.79416 -407.79416 2.0535188e-05 8.6446254e-05 -0.00018458244 0.00015974175 -407.79416 0 Loop time of 0.241045 on 1 procs for 597 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.794063365 -407.794161449 -407.794161449 Force two-norm initial, final = 0.197976 4.30316e-07 Force max component initial, final = 0.147449 1.58384e-07 Final line search alpha, max atom move = 1 1.58384e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19242 | 0.19242 | 0.19242 | 0.0 | 79.83 Neigh | 0.0064626 | 0.0064626 | 0.0064626 | 0.0 | 2.68 Comm | 0.010461 | 0.010461 | 0.010461 | 0.0 | 4.34 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.03 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.18 Other | | 0.0312 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23652 -407.7815 -407.7815 109.7114 33.309779 160.60066 135.22376 -407.7815 0 23700 -407.78159 -407.78159 3.7830061 5.9353891 0.31020661 5.1034226 -407.78159 0 23800 -407.78159 -407.78159 0.12379679 0.30243055 0.49759729 -0.42863747 -407.78159 0 23900 -407.78159 -407.78159 0.22838612 0.061593657 -0.086652129 0.71021684 -407.78159 0 24000 -407.78159 -407.78159 -0.24159034 -0.018736005 -0.39775128 -0.30828375 -407.78159 0 24100 -407.78159 -407.78159 -0.0010184354 -0.0017936809 -0.00139383 0.00013220478 -407.78159 0 24200 -407.78159 -407.78159 -7.8570148e-05 -0.00012043117 -6.8786211e-05 -4.6493058e-05 -407.78159 0 24300 -407.78159 -407.78159 -1.6481334e-06 -6.3641962e-06 -3.6430735e-06 5.0628696e-06 -407.78159 0 24400 -407.78159 -407.78159 -4.0097568e-07 -2.2834412e-07 -1.9535472e-07 -7.7922818e-07 -407.78159 0 24482 -407.78159 -407.78159 -2.5729171e-09 -8.7462823e-09 3.8791728e-09 -2.8516418e-09 -407.78159 0 Loop time of 0.337496 on 1 procs for 830 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.781500661 -407.78159059 -407.78159059 Force two-norm initial, final = 0.185371 9.14695e-12 Force max component initial, final = 0.137816 7.50619e-12 Final line search alpha, max atom move = 1 7.50619e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27117 | 0.27117 | 0.27117 | 0.0 | 80.35 Neigh | 0.0068066 | 0.0068066 | 0.0068066 | 0.0 | 2.02 Comm | 0.014567 | 0.014567 | 0.014567 | 0.0 | 4.32 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.18 Other | | 0.04424 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 24482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24482 -407.76931 -407.76931 101.45307 27.565208 149.39355 127.40045 -407.76931 0 24500 -407.76939 -407.76939 18.529056 21.561683 7.5386982 26.486788 -407.76939 0 24600 -407.7694 -407.7694 0.40057607 -0.15259259 1.015821 0.33849979 -407.7694 0 24700 -407.7694 -407.7694 -0.12222413 -0.3381762 0.1812068 -0.20970297 -407.7694 0 24800 -407.7694 -407.7694 -0.11284647 -0.14727184 -0.062863169 -0.12840439 -407.7694 0 24900 -407.7694 -407.7694 -0.05693007 -0.090466623 -0.092469419 0.012145833 -407.7694 0 25000 -407.7694 -407.7694 -0.040535615 0.010028574 0.0059287691 -0.13756419 -407.7694 0 25100 -407.7694 -407.7694 -0.021135835 -0.0123421 -0.040774911 -0.010290495 -407.7694 0 25200 -407.7694 -407.7694 -0.00015150812 -0.0072398952 -0.0040782584 0.010863629 -407.7694 0 25300 -407.7694 -407.7694 -5.2082803e-06 -0.00049591044 0.00030876826 0.00017151734 -407.7694 0 25400 -407.7694 -407.7694 -1.5268178e-05 -1.8868322e-05 -6.7088013e-06 -2.0227412e-05 -407.7694 0 25500 -407.7694 -407.7694 -3.6267357e-09 5.8031986e-10 -1.4107157e-09 -1.0049811e-08 -407.7694 0 25505 -407.7694 -407.7694 -3.5057384e-09 -6.5090578e-09 -5.2215852e-09 1.2134278e-09 -407.7694 0 Loop time of 0.404447 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.769314386 -407.769396343 -407.769396343 Force two-norm initial, final = 0.172928 1.29546e-11 Force max component initial, final = 0.12821 5.58664e-12 Final line search alpha, max atom move = 1 5.58664e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32797 | 0.32797 | 0.32797 | 0.0 | 81.09 Neigh | 0.0050256 | 0.0050256 | 0.0050256 | 0.0 | 1.24 Comm | 0.017402 | 0.017402 | 0.017402 | 0.0 | 4.30 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.19 Other | | 0.05315 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 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 : 25505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25505 -407.75758 -407.75758 93.432582 22.430005 138.25904 119.6087 -407.75758 0 25600 -407.75766 -407.75766 -2.0999754 0.030951449 -4.0475181 -2.2833595 -407.75766 0 25700 -407.75766 -407.75766 0.16710012 0.49588754 -0.0064219722 0.011834811 -407.75766 0 25800 -407.75766 -407.75766 0.088630959 0.08939154 0.12201942 0.054481917 -407.75766 0 25900 -407.75766 -407.75766 0.00023668695 -0.021355895 -0.0021868708 0.024252827 -407.75766 0 26000 -407.75766 -407.75766 4.6212753e-05 -3.3445453e-05 4.1920283e-05 0.00013016343 -407.75766 0 26073 -407.75766 -407.75766 -9.0073041e-07 -1.3995332e-05 6.4866339e-06 4.8065066e-06 -407.75766 0 Loop time of 0.230396 on 1 procs for 568 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.757582921 -407.757657134 -407.757657134 Force two-norm initial, final = 0.16068 1.39476e-08 Force max component initial, final = 0.118664 1.2013e-08 Final line search alpha, max atom move = 1 1.2013e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1836 | 0.1836 | 0.1836 | 0.0 | 79.69 Neigh | 0.0065324 | 0.0065324 | 0.0065324 | 0.0 | 2.84 Comm | 0.010012 | 0.010012 | 0.010012 | 0.0 | 4.35 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.19 Other | | 0.02975 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 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 : 26073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26073 -407.74638 -407.74638 85.644185 17.89135 127.19288 111.84833 -407.74638 0 26100 -407.74644 -407.74644 -6.5750492 -8.1729003 -5.0099952 -6.5422521 -407.74644 0 26200 -407.74645 -407.74645 -0.43731388 -1.0318642 -0.2207496 -0.059327875 -407.74645 0 26300 -407.74645 -407.74645 -0.43730127 -0.23321136 -1.5462788 0.46758631 -407.74645 0 26400 -407.74645 -407.74645 -0.31883983 -0.30800574 -0.30053358 -0.34798018 -407.74645 0 26500 -407.74645 -407.74645 0.0029415089 0.046179221 0.0045761584 -0.041930852 -407.74645 0 26504 -407.74645 -407.74645 0.01698299 0.015520695 0.018782396 0.016645878 -407.74645 0 Loop time of 0.178615 on 1 procs for 431 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.746384138 -407.746450837 -407.746450837 Force two-norm initial, final = 0.148611 2.97329e-05 Force max component initial, final = 0.109175 1.61221e-05 Final line search alpha, max atom move = 1 1.61221e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14071 | 0.14071 | 0.14071 | 0.0 | 78.78 Neigh | 0.0069876 | 0.0069876 | 0.0069876 | 0.0 | 3.91 Comm | 0.0077984 | 0.0077984 | 0.0077984 | 0.0 | 4.37 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.04 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.18 Other | | 0.02273 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26504 -407.7358 -407.7358 78.097811 13.952225 116.2072 104.134 -407.7358 0 26600 -407.73585 -407.73585 0.49137598 -0.098298004 0.64590116 0.92652478 -407.73585 0 26700 -407.73585 -407.73585 -0.071412248 -0.14477124 -0.15679909 0.087333593 -407.73585 0 26800 -407.73585 -407.73585 0.01203403 0.030401107 0.023565926 -0.017864943 -407.73585 0 26900 -407.73585 -407.73585 -7.533983e-05 0.000482554 0.0003595576 -0.0010681311 -407.73585 0 27000 -407.73585 -407.73585 6.8489009e-07 7.9908825e-07 6.2929242e-07 6.2628961e-07 -407.73585 0 27100 -407.73585 -407.73585 1.7080807e-09 4.3962797e-09 -2.2242636e-09 2.9522258e-09 -407.73585 0 27135 -407.73585 -407.73585 6.0244513e-10 -6.1222534e-10 2.5436321e-09 -1.2407133e-10 -407.73585 0 Loop time of 0.254324 on 1 procs for 631 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 = -407.735795443 -407.735854812 -407.735854812 Force two-norm initial, final = 0.136722 2.43469e-12 Force max component initial, final = 0.0997535 2.18353e-12 Final line search alpha, max atom move = 1 2.18353e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20312 | 0.20312 | 0.20312 | 0.0 | 79.87 Neigh | 0.0065634 | 0.0065634 | 0.0065634 | 0.0 | 2.58 Comm | 0.010995 | 0.010995 | 0.010995 | 0.0 | 4.32 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.18 Other | | 0.0331 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 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 : 27135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27135 -407.72589 -407.72589 70.735178 10.546003 105.24415 96.415378 -407.72589 0 27200 -407.72594 -407.72594 -0.92819266 -0.14888038 -0.1881589 -2.4475387 -407.72594 0 27300 -407.72595 -407.72595 0.34856138 0.25510137 0.66122472 0.12935805 -407.72595 0 27400 -407.72595 -407.72595 0.011551199 -0.034736464 0.0087469774 0.060643085 -407.72595 0 27500 -407.72595 -407.72595 -0.032323767 -0.065460635 -0.055245486 0.02373482 -407.72595 0 27600 -407.72595 -407.72595 0.0021053229 0.007731606 0.00072070813 -0.0021363455 -407.72595 0 27669 -407.72595 -407.72595 -0.00010603064 -0.00012601054 -8.0927464e-05 -0.00011115391 -407.72595 0 Loop time of 0.215677 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.725893576 -407.725945962 -407.725945962 Force two-norm initial, final = 0.124933 1.6521e-07 Force max component initial, final = 0.0903494 1.08185e-07 Final line search alpha, max atom move = 1 1.08185e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17187 | 0.17187 | 0.17187 | 0.0 | 79.69 Neigh | 0.0060642 | 0.0060642 | 0.0060642 | 0.0 | 2.81 Comm | 0.0093522 | 0.0093522 | 0.0093522 | 0.0 | 4.34 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.17 Other | | 0.02796 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 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 : 27669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27669 -407.71676 -407.71676 63.587903 7.7056541 94.328891 88.729164 -407.71676 0 27700 -407.7168 -407.7168 -2.4013271 -12.351916 1.29061 3.8573249 -407.7168 0 27800 -407.7168 -407.7168 0.026137256 0.20674477 -0.044764454 -0.083568553 -407.7168 0 27900 -407.7168 -407.7168 -0.035320412 -0.15374228 -0.22712496 0.274906 -407.7168 0 27903 -407.7168 -407.7168 0.0037983437 -0.050835192 0.04912939 0.013100833 -407.7168 0 Loop time of 0.098367 on 1 procs for 234 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.716755194 -407.716800807 -407.716800807 Force two-norm initial, final = 0.113275 7.25678e-05 Force max component initial, final = 0.0809846 4.3647e-05 Final line search alpha, max atom move = 1 4.3647e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077067 | 0.077067 | 0.077067 | 0.0 | 78.35 Neigh | 0.0045941 | 0.0045941 | 0.0045941 | 0.0 | 4.67 Comm | 0.0042381 | 0.0042381 | 0.0042381 | 0.0 | 4.31 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.04 Modify | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.18 Other | | 0.01225 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 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 : 27903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27903 -407.70846 -407.70846 56.626101 5.3421985 83.473308 81.062795 -407.70846 0 28000 -407.7085 -407.7085 -1.9661992 -2.9582625 -2.5833486 -0.35698658 -407.7085 0 28100 -407.7085 -407.7085 -0.57515768 -0.45197059 -1.30378 0.030277589 -407.7085 0 28200 -407.7085 -407.7085 -0.017094245 -0.033519818 -0.026343944 0.0085810276 -407.7085 0 28300 -407.7085 -407.7085 0.00097153914 0.0065141141 0.0091283479 -0.012727845 -407.7085 0 28319 -407.7085 -407.7085 -0.0013436894 -0.00095492424 -0.00066470907 -0.002411435 -407.7085 0 Loop time of 0.169887 on 1 procs for 416 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.708456363 -407.708495588 -407.708495588 Force two-norm initial, final = 0.101738 2.95185e-06 Force max component initial, final = 0.0716694 2.0705e-06 Final line search alpha, max atom move = 1 2.0705e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13481 | 0.13481 | 0.13481 | 0.0 | 79.35 Neigh | 0.0056067 | 0.0056067 | 0.0056067 | 0.0 | 3.30 Comm | 0.0074279 | 0.0074279 | 0.0074279 | 0.0 | 4.37 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.18 Other | | 0.02169 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 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 : 28319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28319 -407.70107 -407.70107 49.822085 3.5906998 72.513456 73.362099 -407.70107 0 28400 -407.70111 -407.70111 -0.28421918 -0.32959047 -0.33305216 -0.19001491 -407.70111 0 28500 -407.70111 -407.70111 0.2184595 0.4041033 0.3178628 -0.066587605 -407.70111 0 28600 -407.70111 -407.70111 0.0379026 -0.042741929 0.16565994 -0.0092102111 -407.70111 0 28682 -407.70111 -407.70111 0.0059441475 0.0065144605 -0.010736951 0.022054933 -407.70111 0 Loop time of 0.150279 on 1 procs for 363 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.701073408 -407.70110637 -407.70110637 Force two-norm initial, final = 0.0901895 2.78434e-05 Force max component initial, final = 0.062992 1.89379e-05 Final line search alpha, max atom move = 1 1.89379e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11875 | 0.11875 | 0.11875 | 0.0 | 79.02 Neigh | 0.005621 | 0.005621 | 0.005621 | 0.0 | 3.74 Comm | 0.0065308 | 0.0065308 | 0.0065308 | 0.0 | 4.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.17 Other | | 0.01908 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9379 ave 9379 max 9379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9379 Ave neighs/atom = 80.8534 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 : 28682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28682 -407.69468 -407.69468 43.169658 2.2745132 61.55672 65.677742 -407.69468 0 28700 -407.6947 -407.6947 -12.285966 -1.2598045 -11.010311 -24.587782 -407.6947 0 28800 -407.69471 -407.69471 -0.16475461 -0.47735836 0.13843545 -0.15534093 -407.69471 0 28900 -407.69471 -407.69471 -0.061961356 -0.099696125 0.085289492 -0.17147743 -407.69471 0 29000 -407.69471 -407.69471 0.0024604142 -0.023651833 0.015271935 0.01576114 -407.69471 0 29056 -407.69471 -407.69471 -0.0036177667 -0.0059944554 0.005165749 -0.010024594 -407.69471 0 Loop time of 0.152126 on 1 procs for 374 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.694682036 -407.694709238 -407.694709238 Force two-norm initial, final = 0.0787306 1.12893e-05 Force max component initial, final = 0.056397 8.60827e-06 Final line search alpha, max atom move = 1 8.60827e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12066 | 0.12066 | 0.12066 | 0.0 | 79.32 Neigh | 0.0049758 | 0.0049758 | 0.0049758 | 0.0 | 3.27 Comm | 0.0066118 | 0.0066118 | 0.0066118 | 0.0 | 4.35 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.04 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.18 Other | | 0.01954 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 29056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29056 -407.68936 -407.68936 36.613772 1.3898661 50.560817 57.890634 -407.68936 0 29100 -407.68938 -407.68938 3.797875 -5.1549903 10.821474 5.7271412 -407.68938 0 29200 -407.68938 -407.68938 1.5841216 -0.063556662 2.3068888 2.5090325 -407.68938 0 29300 -407.68938 -407.68938 0.17911255 0.32500092 0.056334707 0.15600202 -407.68938 0 29400 -407.68938 -407.68938 0.019120517 0.0094255336 0.054672507 -0.0067364906 -407.68938 0 29443 -407.68938 -407.68938 0.054530845 0.044300789 0.064319111 0.054972634 -407.68938 0 Loop time of 0.155185 on 1 procs for 387 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.689358667 -407.689380491 -407.689380491 Force two-norm initial, final = 0.067283 8.44961e-05 Force max component initial, final = 0.0497129 5.52345e-05 Final line search alpha, max atom move = 1 5.52345e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12267 | 0.12267 | 0.12267 | 0.0 | 79.05 Neigh | 0.0050645 | 0.0050645 | 0.0050645 | 0.0 | 3.26 Comm | 0.00688 | 0.00688 | 0.00688 | 0.0 | 4.43 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.19 Other | | 0.02021 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 29443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29443 -407.68518 -407.68518 28.774863 -0.13488557 37.436787 49.022686 -407.68518 0 29500 -407.68519 -407.68519 2.5733906 -0.24818744 5.4097189 2.5586405 -407.68519 0 29600 -407.68519 -407.68519 0.59457453 0.89017352 0.76602545 0.12752461 -407.68519 0 29700 -407.68519 -407.68519 0.54326862 0.49420205 0.92192568 0.21367814 -407.68519 0 29800 -407.68519 -407.68519 0.42951705 0.43696085 0.28874273 0.56284758 -407.68519 0 29900 -407.68519 -407.68519 -0.011856552 -0.10218724 -0.0037488011 0.070366389 -407.68519 0 30000 -407.68519 -407.68519 -1.016969e-05 5.0749882e-05 2.210944e-05 -0.00010336839 -407.68519 0 30068 -407.68519 -407.68519 -8.4765322e-06 -7.2074272e-06 -8.6270707e-06 -9.5950988e-06 -407.68519 0 Loop time of 0.242369 on 1 procs for 625 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.685176529 -407.685193215 -407.685193215 Force two-norm initial, final = 0.054144 1.60437e-08 Force max component initial, final = 0.0420996 8.24018e-09 Final line search alpha, max atom move = 1 8.24018e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19565 | 0.19565 | 0.19565 | 0.0 | 80.72 Neigh | 0.0029628 | 0.0029628 | 0.0029628 | 0.0 | 1.22 Comm | 0.010581 | 0.010581 | 0.010581 | 0.0 | 4.37 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.03 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.19 Other | | 0.03265 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 30068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30068 -407.68217 -407.68217 19.957873 -2.504404 23.235831 39.142191 -407.68217 0 30100 -407.68218 -407.68218 3.5577844 6.124292 0.75666076 3.7924005 -407.68218 0 30200 -407.68218 -407.68218 -1.1973063 -1.0710359 -0.80732034 -1.7135625 -407.68218 0 30300 -407.68218 -407.68218 -1.0237518 -1.0171205 -1.3509561 -0.70317875 -407.68218 0 30400 -407.68218 -407.68218 -0.34562818 -0.59234014 -0.19360222 -0.2509422 -407.68218 0 30500 -407.68218 -407.68218 -1.1492169 -2.1255711 0.24114976 -1.5632293 -407.68218 0 30600 -407.68218 -407.68218 -0.021710855 -0.018225503 -0.040887541 -0.0060195213 -407.68218 0 30700 -407.68218 -407.68218 -0.017928554 0.0035630322 -0.044640662 -0.012708031 -407.68218 0 30800 -407.68218 -407.68218 0.0030429435 -0.0018368574 -0.0015564742 0.012522162 -407.68218 0 30900 -407.68218 -407.68218 9.4072992e-06 1.3596429e-05 2.2256611e-06 1.2399807e-05 -407.68218 0 31000 -407.68218 -407.68218 -5.4987137e-08 -1.0490089e-07 -6.9950431e-09 -5.3065478e-08 -407.68218 0 31029 -407.68218 -407.68218 7.7431565e-09 -2.3664443e-09 -9.6345088e-09 3.5230422e-08 -407.68218 0 Loop time of 0.368828 on 1 procs for 961 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.682167 -407.682179913 -407.682179913 Force two-norm initial, final = 0.0403491 3.16123e-11 Force max component initial, final = 0.0336157 3.02564e-11 Final line search alpha, max atom move = 1 3.02564e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29975 | 0.29975 | 0.29975 | 0.0 | 81.27 Neigh | 0.0024812 | 0.0024812 | 0.0024812 | 0.0 | 0.67 Comm | 0.015958 | 0.015958 | 0.015958 | 0.0 | 4.33 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.19 Other | | 0.04981 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 31029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31029 -407.68033 -407.68033 12.83713 -3.5423698 11.320307 30.733453 -407.68033 0 31100 -407.68034 -407.68034 -0.6323884 -0.59413257 -0.42544856 -0.87758408 -407.68034 0 31200 -407.68034 -407.68034 0.45117906 -0.45335145 1.1784572 0.62843143 -407.68034 0 31300 -407.68034 -407.68034 -0.13156291 0.0053679706 -0.14066588 -0.25939082 -407.68034 0 31400 -407.68034 -407.68034 0.0036413785 0.014897395 -0.0029661912 -0.0010070684 -407.68034 0 31500 -407.68034 -407.68034 1.3679385e-05 3.9922817e-05 -5.8417796e-05 5.9533133e-05 -407.68034 0 31600 -407.68034 -407.68034 1.0430824e-07 1.4792978e-07 8.6243974e-08 7.8750961e-08 -407.68034 0 31700 -407.68034 -407.68034 4.0525387e-09 1.3577384e-08 -1.1237189e-08 9.817421e-09 -407.68034 0 31800 -407.68034 -407.68034 1.3491001e-08 1.600587e-08 1.8121137e-08 6.3459951e-09 -407.68034 0 31880 -407.68034 -407.68034 8.2339111e-10 1.9621469e-09 -8.690454e-10 1.3770719e-09 -407.68034 0 Loop time of 0.3319 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.680326406 -407.680337034 -407.680337034 Force two-norm initial, final = 0.029614 2.65423e-12 Force max component initial, final = 0.0263948 1.68518e-12 Final line search alpha, max atom move = 1 1.68518e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26884 | 0.26884 | 0.26884 | 0.0 | 81.00 Neigh | 0.0029426 | 0.0029426 | 0.0029426 | 0.0 | 0.89 Comm | 0.014509 | 0.014509 | 0.014509 | 0.0 | 4.37 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.19 Other | | 0.04488 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 31880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31880 -407.67965 -407.67965 5.8879245 -4.4585441 -0.43017574 22.552493 -407.67965 0 31900 -407.67966 -407.67966 0.32454651 6.8437322 -2.501055 -3.3690376 -407.67966 0 32000 -407.67966 -407.67966 -0.019175464 0.42442934 0.026639373 -0.50859511 -407.67966 0 32100 -407.67966 -407.67966 0.16009209 0.56240359 0.18111351 -0.26324084 -407.67966 0 32200 -407.67966 -407.67966 -0.11305664 0.41408612 -0.25403782 -0.49921822 -407.67966 0 32300 -407.67966 -407.67966 -0.0053351025 -0.0071949005 0.0030042068 -0.011814614 -407.67966 0 32400 -407.67966 -407.67966 -1.0158459e-05 0.00036076489 0.00082868315 -0.0012199234 -407.67966 0 32500 -407.67966 -407.67966 -1.3683138e-06 4.1566356e-06 -7.9993905e-06 -2.6218657e-07 -407.67966 0 32506 -407.67966 -407.67966 -3.1650945e-05 -4.229699e-05 -9.330332e-06 -4.3325515e-05 -407.67966 0 Loop time of 0.241547 on 1 procs for 626 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679650738 -407.679660009 -407.679660009 Force two-norm initial, final = 0.0213965 5.29372e-08 Force max component initial, final = 0.0193691 3.72098e-08 Final line search alpha, max atom move = 1 3.72098e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.196 | 0.196 | 0.196 | 0.0 | 81.14 Neigh | 0.0020468 | 0.0020468 | 0.0020468 | 0.0 | 0.85 Comm | 0.010513 | 0.010513 | 0.010513 | 0.0 | 4.35 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.20 Other | | 0.03243 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 32506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32506 -407.68014 -407.68014 -0.95468278 -5.3085995 -12.08322 14.527771 -407.68014 0 32600 -407.68015 -407.68015 -1.0290107 -0.27230599 0.13411525 -2.9488412 -407.68015 0 32700 -407.68015 -407.68015 0.33262215 0.73068801 1.0058896 -0.73871119 -407.68015 0 32800 -407.68015 -407.68015 0.11770055 0.21394749 0.49998999 -0.36083582 -407.68015 0 32900 -407.68015 -407.68015 -0.00023409593 -0.15148442 -0.062237039 0.21301918 -407.68015 0 32935 -407.68015 -407.68015 0.15300132 0.16515499 0.12030945 0.17353951 -407.68015 0 Loop time of 0.167818 on 1 procs for 429 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.680137058 -407.680145741 -407.680145741 Force two-norm initial, final = 0.0187816 0.000239747 Force max component initial, final = 0.0124772 0.000149044 Final line search alpha, max atom move = 1 0.000149044 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13633 | 0.13633 | 0.13633 | 0.0 | 81.23 Neigh | 0.0014856 | 0.0014856 | 0.0014856 | 0.0 | 0.89 Comm | 0.0072453 | 0.0072453 | 0.0072453 | 0.0 | 4.32 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.04 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.19 Other | | 0.02238 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32935 -407.68178 -407.68178 -7.6090151 -5.984385 -23.591619 6.7489582 -407.68178 0 33000 -407.68179 -407.68179 0.63340025 0.26525114 1.2228296 0.41211999 -407.68179 0 33100 -407.68179 -407.68179 -0.10089482 0.19775941 -0.1911646 -0.30927927 -407.68179 0 33200 -407.68179 -407.68179 0.59516704 0.21957485 0.79369535 0.77223092 -407.68179 0 33300 -407.68179 -407.68179 0.0061766034 0.049692994 0.084121164 -0.11528435 -407.68179 0 33400 -407.68179 -407.68179 -1.6919685e-05 -0.001035666 -0.00033977321 0.0013246802 -407.68179 0 Loop time of 0.195366 on 1 procs for 465 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.681783534 -407.681792373 -407.681792373 Force two-norm initial, final = 0.0234273 2.04963e-06 Force max component initial, final = 0.0202618 1.13769e-06 Final line search alpha, max atom move = 1 1.13769e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15759 | 0.15759 | 0.15759 | 0.0 | 80.67 Neigh | 0.0020361 | 0.0020361 | 0.0020361 | 0.0 | 1.04 Comm | 0.0084441 | 0.0084441 | 0.0084441 | 0.0 | 4.32 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.23 Other | | 0.02677 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 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 : 33400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33400 -407.68459 -407.68459 -14.518589 -6.9293513 -35.366038 -1.2603776 -407.68459 0 33500 -407.6846 -407.6846 1.0112893 3.3957278 0.056396417 -0.41825624 -407.6846 0 33600 -407.6846 -407.6846 -0.063158783 0.10338065 -0.25679506 -0.036061936 -407.6846 0 33700 -407.6846 -407.6846 -0.023370665 0.014345287 -0.027081873 -0.057375411 -407.6846 0 33800 -407.6846 -407.6846 -0.0064357478 0.019562186 -0.032639289 -0.0062301409 -407.6846 0 33900 -407.6846 -407.6846 -0.010288096 -0.009117045 -0.010293397 -0.011453846 -407.6846 0 33967 -407.6846 -407.6846 0.00037879097 0.00046468248 0.0020638424 -0.001392152 -407.6846 0 Loop time of 0.225842 on 1 procs for 567 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.684589541 -407.68459923 -407.68459923 Force two-norm initial, final = 0.032512 2.20457e-06 Force max component initial, final = 0.0303741 1.77254e-06 Final line search alpha, max atom move = 1 1.77254e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18251 | 0.18251 | 0.18251 | 0.0 | 80.81 Neigh | 0.003051 | 0.003051 | 0.003051 | 0.0 | 1.35 Comm | 0.0097635 | 0.0097635 | 0.0097635 | 0.0 | 4.32 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.20 Other | | 0.03 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 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 : 33967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33967 -407.68855 -407.68855 -19.886556 -6.0852295 -46.181399 -7.3930398 -407.68855 0 34000 -407.68856 -407.68856 1.3279206 -1.7062064 1.7238346 3.9661337 -407.68856 0 34100 -407.68856 -407.68856 0.015394083 -0.4277022 -0.5359662 1.0098507 -407.68856 0 34200 -407.68856 -407.68856 -0.00068352939 -0.0021453587 0.00015452778 -5.9757243e-05 -407.68856 0 34300 -407.68856 -407.68856 -1.3699253e-05 -2.1680172e-05 2.4253899e-05 -4.3671485e-05 -407.68856 0 34400 -407.68856 -407.68856 -9.4453406e-09 1.3893904e-08 2.3020544e-08 -6.5250469e-08 -407.68856 0 34465 -407.68856 -407.68856 3.3506895e-08 4.6515654e-08 8.1398668e-09 4.5865163e-08 -407.68856 0 Loop time of 0.196675 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.688548468 -407.688560161 -407.688560161 Force two-norm initial, final = 0.0420483 6.11643e-11 Force max component initial, final = 0.0396623 3.99485e-11 Final line search alpha, max atom move = 1 3.99485e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15927 | 0.15927 | 0.15927 | 0.0 | 80.98 Neigh | 0.0026278 | 0.0026278 | 0.0026278 | 0.0 | 1.34 Comm | 0.008394 | 0.008394 | 0.008394 | 0.0 | 4.27 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.19 Other | | 0.02596 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 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 : 34465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34465 -407.69361 -407.69361 -26.853232 -7.2256087 -58.247217 -15.08687 -407.69361 0 34500 -407.69362 -407.69362 1.102326 7.0513083 -2.7730415 -0.9712888 -407.69362 0 34600 -407.69362 -407.69362 0.40097167 0.30743319 -0.5956645 1.4911463 -407.69362 0 34700 -407.69362 -407.69362 0.25674605 0.24671354 0.3609687 0.16255591 -407.69362 0 34800 -407.69362 -407.69362 0.20660494 0.38307549 0.11236699 0.12437235 -407.69362 0 34900 -407.69362 -407.69362 -0.065465631 -0.13846008 -0.043533554 -0.014403256 -407.69362 0 35000 -407.69362 -407.69362 -0.00092063865 -0.00087900273 -0.00083640764 -0.0010465056 -407.69362 0 35100 -407.69362 -407.69362 -1.1219699e-05 -7.8686971e-06 -7.5609889e-06 -1.8229412e-05 -407.69362 0 35200 -407.69362 -407.69362 1.4795315e-07 6.7553017e-07 -2.6799607e-07 3.6325341e-08 -407.69362 0 35300 -407.69362 -407.69362 6.6207774e-09 1.0053828e-08 -2.5331743e-10 1.0061821e-08 -407.69362 0 35328 -407.69362 -407.69362 1.5799809e-08 9.8667086e-09 3.0649469e-08 6.8832498e-09 -407.69362 0 Loop time of 0.342116 on 1 procs for 863 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.693607744 -407.693621792 -407.693621792 Force two-norm initial, final = 0.0535914 2.90364e-11 Force max component initial, final = 0.0500239 2.63225e-11 Final line search alpha, max atom move = 1 2.63225e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27644 | 0.27644 | 0.27644 | 0.0 | 80.80 Neigh | 0.0050101 | 0.0050101 | 0.0050101 | 0.0 | 1.46 Comm | 0.014687 | 0.014687 | 0.014687 | 0.0 | 4.29 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.19 Other | | 0.04521 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 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 : 35328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35328 -407.69968 -407.69968 -34.512139 -9.642459 -70.476919 -23.41704 -407.69968 0 35400 -407.6997 -407.6997 2.5390778 2.4856722 1.702706 3.4288553 -407.6997 0 35500 -407.6997 -407.6997 -0.54539993 -0.35956301 -0.98418497 -0.29245181 -407.6997 0 35600 -407.6997 -407.6997 -0.17075439 -0.099336145 -0.43766517 0.024738151 -407.6997 0 35700 -407.6997 -407.6997 -0.0024175398 -0.001826666 0.00031751387 -0.0057434672 -407.6997 0 35721 -407.6997 -407.6997 0.00059159631 0.0040988376 0.0041685488 -0.0064925975 -407.6997 0 Loop time of 0.158441 on 1 procs for 393 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 = -407.699683445 -407.699700839 -407.699700839 Force two-norm initial, final = 0.0659243 7.55968e-06 Force max component initial, final = 0.0605254 5.57563e-06 Final line search alpha, max atom move = 1 5.57563e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12674 | 0.12674 | 0.12674 | 0.0 | 79.99 Neigh | 0.0040376 | 0.0040376 | 0.0040376 | 0.0 | 2.55 Comm | 0.0068586 | 0.0068586 | 0.0068586 | 0.0 | 4.33 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.03 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.19 Other | | 0.02045 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 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 : 35721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35721 -407.70669 -407.70669 -42.121029 -12.408877 -82.475427 -31.478781 -407.70669 0 35800 -407.70671 -407.70671 2.1367681 1.5133325 5.3119865 -0.41501474 -407.70671 0 35900 -407.70671 -407.70671 -0.55129394 -0.91316403 0.18712295 -0.92784076 -407.70671 0 36000 -407.70671 -407.70671 -0.043542832 0.32956603 -0.23710934 -0.22308518 -407.70671 0 36100 -407.70671 -407.70671 -0.017303524 -0.047829462 -0.072707353 0.068626243 -407.70671 0 36200 -407.70671 -407.70671 -9.1017009e-05 -0.0033284592 0.0030416168 1.37913e-05 -407.70671 0 36224 -407.70671 -407.70671 -7.7572533e-05 -0.00042547007 -0.0016729058 0.0018656583 -407.70671 0 Loop time of 0.20069 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.70669277 -407.706714391 -407.706714391 Force two-norm initial, final = 0.0782777 4.33058e-06 Force max component initial, final = 0.0708271 1.6021e-06 Final line search alpha, max atom move = 1 1.6021e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16279 | 0.16279 | 0.16279 | 0.0 | 81.12 Neigh | 0.002032 | 0.002032 | 0.002032 | 0.0 | 1.01 Comm | 0.0085819 | 0.0085819 | 0.0085819 | 0.0 | 4.28 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.19 Other | | 0.02684 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 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 : 36224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36224 -407.71455 -407.71455 -49.744225 -15.589083 -94.317894 -39.325698 -407.71455 0 36300 -407.71458 -407.71458 -0.11316474 0.15236338 -0.24242971 -0.24942789 -407.71458 0 36400 -407.71458 -407.71458 -0.02401818 -0.033062257 -0.05025818 0.011265896 -407.71458 0 36500 -407.71458 -407.71458 -8.7709241e-05 -0.00019993054 -3.3057032e-05 -3.0140155e-05 -407.71458 0 36600 -407.71458 -407.71458 4.4116993e-06 -5.6931695e-06 -3.4163654e-06 2.2344633e-05 -407.71458 0 36700 -407.71458 -407.71458 4.6266116e-08 2.579799e-08 8.0249336e-08 3.2751022e-08 -407.71458 0 36731 -407.71458 -407.71458 -2.9903461e-09 -1.038594e-08 -4.4606094e-11 1.4595082e-09 -407.71458 0 Loop time of 0.214767 on 1 procs for 507 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.714554192 -407.714580691 -407.714580691 Force two-norm initial, final = 0.0906254 1.07251e-11 Force max component initial, final = 0.0809935 8.91823e-12 Final line search alpha, max atom move = 1 8.91823e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17061 | 0.17061 | 0.17061 | 0.0 | 79.44 Neigh | 0.005358 | 0.005358 | 0.005358 | 0.0 | 2.49 Comm | 0.0089135 | 0.0089135 | 0.0089135 | 0.0 | 4.15 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.19 Other | | 0.02941 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 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 : 36731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36731 -407.72319 -407.72319 -57.428827 -19.21168 -106.03409 -47.04071 -407.72319 0 36800 -407.72322 -407.72322 0.59663962 1.005233 0.21201793 0.57266797 -407.72322 0 36900 -407.72322 -407.72322 0.17603865 0.28743479 -0.091123607 0.33180477 -407.72322 0 37000 -407.72322 -407.72322 0.055607848 0.15942914 0.0099152592 -0.0025208585 -407.72322 0 37100 -407.72322 -407.72322 0.029580337 0.084194869 0.059735868 -0.055189728 -407.72322 0 37200 -407.72322 -407.72322 0.00084452015 0.00081346051 0.000429681 0.0012904189 -407.72322 0 37300 -407.72322 -407.72322 2.2208687e-05 2.9610168e-05 2.0765172e-05 1.6250722e-05 -407.72322 0 37400 -407.72322 -407.72322 9.7047459e-06 2.6907124e-06 6.8828007e-06 1.9540725e-05 -407.72322 0 37500 -407.72322 -407.72322 7.2794466e-07 7.9493826e-07 6.6376871e-07 7.2512702e-07 -407.72322 0 37549 -407.72322 -407.72322 -1.1940746e-09 3.0916297e-09 -3.4439711e-09 -3.2298825e-09 -407.72322 0 Loop time of 0.343504 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.723186773 -407.723218648 -407.723218648 Force two-norm initial, final = 0.102974 8.6895e-12 Force max component initial, final = 0.0910501 2.95729e-12 Final line search alpha, max atom move = 1 2.95729e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27923 | 0.27923 | 0.27923 | 0.0 | 81.29 Neigh | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 0.60 Comm | 0.01464 | 0.01464 | 0.01464 | 0.0 | 4.26 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.18 Other | | 0.0468 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 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 : 37549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37549 -407.73251 -407.73251 -65.215893 -23.318127 -117.67153 -54.65802 -407.73251 0 37600 -407.73255 -407.73255 0.5870769 0.47076625 0.5756597 0.71480475 -407.73255 0 37700 -407.73255 -407.73255 -0.62505454 -0.1233732 -1.0229036 -0.72888678 -407.73255 0 37800 -407.73255 -407.73255 0.027888221 0.12103577 -0.039245846 0.0018747405 -407.73255 0 37900 -407.73255 -407.73255 0.047196354 0.072250531 0.044678742 0.024659789 -407.73255 0 38000 -407.73255 -407.73255 0.00029953492 0.00012538246 0.0013606468 -0.00058742448 -407.73255 0 38100 -407.73255 -407.73255 1.5537388e-05 -5.7669377e-05 9.778028e-05 6.5012615e-06 -407.73255 0 38175 -407.73255 -407.73255 -2.7892634e-06 -1.7610821e-06 -3.613935e-06 -2.9927733e-06 -407.73255 0 Loop time of 0.247732 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.732509845 -407.732547493 -407.732547493 Force two-norm initial, final = 0.115358 6.68419e-09 Force max component initial, final = 0.101038 3.10307e-09 Final line search alpha, max atom move = 1 3.10307e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20231 | 0.20231 | 0.20231 | 0.0 | 81.67 Neigh | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.41 Comm | 0.010508 | 0.010508 | 0.010508 | 0.0 | 4.24 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.03 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.20 Other | | 0.03333 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38175 -407.74244 -407.74244 -73.140861 -27.937768 -129.26717 -62.217646 -407.74244 0 38200 -407.74248 -407.74248 -1.9000644 6.9371205 -9.7997264 -2.8375872 -407.74248 0 38300 -407.74249 -407.74249 -0.10819454 0.071656188 -0.18845951 -0.2077803 -407.74249 0 38400 -407.74249 -407.74249 -0.4767173 -0.79035412 -0.68350958 0.043711812 -407.74249 0 38500 -407.74249 -407.74249 -0.011426363 0.021262547 -0.047546332 -0.0079953045 -407.74249 0 38538 -407.74249 -407.74249 0.0032353653 0.048311494 0.023138526 -0.061743924 -407.74249 0 Loop time of 0.15184 on 1 procs for 363 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.74244278 -407.742486535 -407.742486535 Force two-norm initial, final = 0.127819 7.05327e-05 Force max component initial, final = 0.110988 5.30097e-05 Final line search alpha, max atom move = 1 5.30097e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12172 | 0.12172 | 0.12172 | 0.0 | 80.16 Neigh | 0.0032508 | 0.0032508 | 0.0032508 | 0.0 | 2.14 Comm | 0.0065272 | 0.0065272 | 0.0065272 | 0.0 | 4.30 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.04 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.19 Other | | 0.02 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9392 Ave neighs/atom = 80.9655 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 : 38538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38538 -407.7529 -407.7529 -81.234906 -33.047772 -140.84149 -69.815454 -407.7529 0 38600 -407.75295 -407.75295 3.2713605 -1.1989748 5.0912377 5.9218186 -407.75295 0 38700 -407.75295 -407.75295 0.14587645 -0.1927547 0.73055225 -0.10016819 -407.75295 0 38800 -407.75295 -407.75295 0.02556157 0.086557738 -0.042226715 0.032353686 -407.75295 0 38900 -407.75295 -407.75295 -0.024859507 -0.024747548 -0.031338205 -0.018492767 -407.75295 0 38932 -407.75295 -407.75295 -8.2555954e-05 -0.0028134264 0.002225403 0.00034035554 -407.75295 0 Loop time of 0.159201 on 1 procs for 394 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.752904841 -407.752954986 -407.752954986 Force two-norm initial, final = 0.140406 3.127e-06 Force max component initial, final = 0.120917 2.41525e-06 Final line search alpha, max atom move = 1 2.41525e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12943 | 0.12943 | 0.12943 | 0.0 | 81.30 Neigh | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.95 Comm | 0.0067654 | 0.0067654 | 0.0067654 | 0.0 | 4.25 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.04 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.19 Other | | 0.02114 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 38932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38932 -407.76382 -407.76382 -89.518353 -38.817653 -152.45801 -77.279395 -407.76382 0 39000 -407.76387 -407.76387 0.68787679 0.68469611 0.6324256 0.74650865 -407.76387 0 39100 -407.76387 -407.76387 -0.057289813 -0.4275478 0.21209943 0.043578935 -407.76387 0 39200 -407.76387 -407.76387 -0.048540197 -0.23018582 -0.13189366 0.2164589 -407.76387 0 39300 -407.76387 -407.76387 0.001093714 -0.0040754214 0.0045387094 0.002817854 -407.76387 0 39360 -407.76387 -407.76387 0.00069333431 0.0059821299 -0.0077959695 0.0038938425 -407.76387 0 Loop time of 0.1691 on 1 procs for 428 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.763815022 -407.763871835 -407.763871835 Force two-norm initial, final = 0.153138 9.76697e-06 Force max component initial, final = 0.130882 6.69266e-06 Final line search alpha, max atom move = 1 6.69266e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13761 | 0.13761 | 0.13761 | 0.0 | 81.38 Neigh | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.88 Comm | 0.0072076 | 0.0072076 | 0.0072076 | 0.0 | 4.26 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.19 Other | | 0.02241 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 39360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39360 -407.77509 -407.77509 -97.995406 -45.106588 -164.07278 -84.806851 -407.77509 0 39400 -407.77515 -407.77515 5.460272 2.3310208 7.948917 6.1008783 -407.77515 0 39500 -407.77516 -407.77516 0.25855195 0.33350713 0.16773497 0.27441376 -407.77516 0 39598 -407.77516 -407.77516 -0.0011621647 0.01188029 -0.00064480818 -0.014721976 -407.77516 0 Loop time of 0.096734 on 1 procs for 238 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.775092033 -407.775155756 -407.775155756 Force two-norm initial, final = 0.166039 1.66497e-05 Force max component initial, final = 0.140843 1.26367e-05 Final line search alpha, max atom move = 1 1.26367e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076967 | 0.076967 | 0.076967 | 0.0 | 79.57 Neigh | 0.003011 | 0.003011 | 0.003011 | 0.0 | 3.11 Comm | 0.0041983 | 0.0041983 | 0.0041983 | 0.0 | 4.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.18 Other | | 0.01236 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 39598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39598 -407.78666 -407.78666 -104.79235 -49.982344 -173.56241 -90.832293 -407.78666 0 39600 -407.78666 -407.78666 -16.774457 -21.10449 -4.9286761 -24.290205 -407.78666 0 39700 -407.78673 -407.78673 0.53673132 0.02820877 0.68702205 0.89496314 -407.78673 0 39800 -407.78673 -407.78673 -0.018828128 0.053304048 -0.22135028 0.11156184 -407.78673 0 39900 -407.78673 -407.78673 0.0095818635 0.044294685 0.021678284 -0.037227379 -407.78673 0 40000 -407.78673 -407.78673 -0.00012343741 3.6810088e-06 -0.00044638916 7.2395909e-05 -407.78673 0 40100 -407.78673 -407.78673 -0.00013453556 0.00026847816 0.00015673689 -0.00082882172 -407.78673 0 40200 -407.78673 -407.78673 -3.146784e-06 -3.1297525e-05 3.1368144e-05 -9.5109708e-06 -407.78673 0 40300 -407.78673 -407.78673 1.4340999e-06 3.1618336e-06 -2.2368244e-07 1.3641486e-06 -407.78673 0 40347 -407.78673 -407.78673 1.6459935e-07 1.9181085e-07 1.7119195e-07 1.3079524e-07 -407.78673 0 Loop time of 0.29441 on 1 procs for 749 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.786656422 -407.786725735 -407.786725735 Force two-norm initial, final = 0.176484 6.53266e-10 Force max component initial, final = 0.148977 1.64627e-10 Final line search alpha, max atom move = 1 1.64627e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23849 | 0.23849 | 0.23849 | 0.0 | 81.01 Neigh | 0.0035868 | 0.0035868 | 0.0035868 | 0.0 | 1.22 Comm | 0.012729 | 0.012729 | 0.012729 | 0.0 | 4.32 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.19 Other | | 0.03894 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 40347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40347 -407.79844 -407.79844 -107.17685 -50.477167 -177.92423 -93.129141 -407.79844 0 40400 -407.79851 -407.79851 -3.3788388 -6.0317662 -0.68863168 -3.4161185 -407.79851 0 40500 -407.79851 -407.79851 -0.61831861 -1.5021896 -0.24250054 -0.11026564 -407.79851 0 40600 -407.79851 -407.79851 -0.27993078 0.1143434 -0.18993377 -0.76420198 -407.79851 0 40700 -407.79851 -407.79851 0.56799828 0.2936426 0.45564324 0.95470899 -407.79851 0 40800 -407.79851 -407.79851 0.058604592 0.051949539 0.066208646 0.057655589 -407.79851 0 40900 -407.79851 -407.79851 0.00015941814 8.9322502e-05 0.00023413406 0.00015479787 -407.79851 0 40905 -407.79851 -407.79851 -0.00042339523 -0.00055543394 0.00011138855 -0.0008261403 -407.79851 0 Loop time of 0.221057 on 1 procs for 558 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.798442574 -407.798512788 -407.798512788 Force two-norm initial, final = 0.180678 8.61416e-07 Force max component initial, final = 0.152709 7.0901e-07 Final line search alpha, max atom move = 1 7.0901e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17831 | 0.17831 | 0.17831 | 0.0 | 80.66 Neigh | 0.003572 | 0.003572 | 0.003572 | 0.0 | 1.62 Comm | 0.009506 | 0.009506 | 0.009506 | 0.0 | 4.30 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.19 Other | | 0.02918 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 40905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40905 -407.81039 -407.81039 -109.16677 -50.770897 -181.66786 -95.06156 -407.81039 0 41000 -407.81046 -407.81046 -0.35845754 -0.53588229 -0.15826209 -0.38122824 -407.81046 0 41100 -407.81046 -407.81046 0.29038732 0.58855345 0.098355453 0.18425306 -407.81046 0 41200 -407.81046 -407.81046 0.14701462 0.21597943 -0.0065519016 0.23161634 -407.81046 0 41300 -407.81046 -407.81046 -0.0023703682 0.041980748 -0.021858029 -0.027233824 -407.81046 0 41400 -407.81046 -407.81046 1.0983033e-06 -7.74987e-06 1.40934e-05 -3.0486201e-06 -407.81046 0 41500 -407.81046 -407.81046 5.1808642e-07 6.1263492e-07 3.9269249e-07 5.4893186e-07 -407.81046 0 41579 -407.81046 -407.81046 2.722838e-09 -2.1918576e-08 -3.0597084e-10 3.039306e-08 -407.81046 0 Loop time of 0.274869 on 1 procs for 674 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.810387895 -407.810458723 -407.810458723 Force two-norm initial, final = 0.184235 3.43426e-11 Force max component initial, final = 0.15591 2.60818e-11 Final line search alpha, max atom move = 1 2.60818e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22194 | 0.22194 | 0.22194 | 0.0 | 80.75 Neigh | 0.0045397 | 0.0045397 | 0.0045397 | 0.0 | 1.65 Comm | 0.011723 | 0.011723 | 0.011723 | 0.0 | 4.26 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.16 Other | | 0.03611 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 41579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41579 -407.82243 -407.82243 -111.29437 -51.435435 -185.40264 -97.045022 -407.82243 0 41600 -407.8225 -407.8225 8.9153417 2.0582048 9.2692937 15.418526 -407.8225 0 41700 -407.82251 -407.82251 0.053881208 0.45598245 0.10378499 -0.39812381 -407.82251 0 41782 -407.82251 -407.82251 0.0037709227 -3.8700998e-05 0.0025652419 0.0087862271 -407.82251 0 Loop time of 0.083009 on 1 procs for 203 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.82243449 -407.82250621 -407.82250621 Force two-norm initial, final = 0.187897 1.57892e-05 Force max component initial, final = 0.159103 7.53931e-06 Final line search alpha, max atom move = 1 7.53931e-06 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066686 | 0.066686 | 0.066686 | 0.0 | 80.34 Neigh | 0.0020559 | 0.0020559 | 0.0020559 | 0.0 | 2.48 Comm | 0.0034878 | 0.0034878 | 0.0034878 | 0.0 | 4.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.20 Other | | 0.01059 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 41782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41782 -407.83453 -407.83453 -113.55723 -52.475824 -189.12761 -99.068257 -407.83453 0 41800 -407.8346 -407.8346 -6.0275986 -5.9923604 -6.6113318 -5.4791037 -407.8346 0 41900 -407.8346 -407.8346 -0.10764359 0.10541942 -0.60392254 0.17557236 -407.8346 0 42000 -407.8346 -407.8346 0.10441129 0.13339428 0.18767489 -0.0078352973 -407.8346 0 42100 -407.8346 -407.8346 -0.013010187 0.035102845 0.0077315564 -0.081864962 -407.8346 0 42200 -407.8346 -407.8346 0.00037563606 0.00030916172 0.00029249721 0.00052524924 -407.8346 0 42300 -407.8346 -407.8346 -2.2542975e-07 -1.0531767e-07 -1.428396e-07 -4.28132e-07 -407.8346 0 42400 -407.8346 -407.8346 -1.4213077e-08 -1.8409498e-08 -6.564735e-09 -1.7664997e-08 -407.8346 0 42500 -407.8346 -407.8346 9.8700526e-09 1.7140102e-08 2.6791272e-10 1.2202143e-08 -407.8346 0 42540 -407.8346 -407.8346 -3.1003304e-09 -2.4624398e-09 -2.7951947e-09 -4.0433567e-09 -407.8346 0 Loop time of 0.299818 on 1 procs for 758 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.834525534 -407.834598389 -407.834598389 Force two-norm initial, final = 0.191656 5.09698e-12 Force max component initial, final = 0.162286 3.46925e-12 Final line search alpha, max atom move = 1 3.46925e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24213 | 0.24213 | 0.24213 | 0.0 | 80.76 Neigh | 0.0030768 | 0.0030768 | 0.0030768 | 0.0 | 1.03 Comm | 0.012738 | 0.012738 | 0.012738 | 0.0 | 4.25 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.19 Other | | 0.04121 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 42540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42540 -407.8466 -407.8466 -115.96699 -53.895305 -192.85286 -101.15279 -407.8466 0 42600 -407.84668 -407.84668 -7.2485222 -7.7680043 -12.108201 -1.8693616 -407.84668 0 42700 -407.84668 -407.84668 0.64024538 0.57999185 0.7623211 0.57842318 -407.84668 0 42800 -407.84668 -407.84668 0.0017821665 -0.0036989656 0.011794651 -0.0027491859 -407.84668 0 Loop time of 0.104903 on 1 procs for 260 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 = -407.846604564 -407.846678805 -407.846678805 Force two-norm initial, final = 0.195528 1.16834e-05 Force max component initial, final = 0.16547 1.012e-05 Final line search alpha, max atom move = 1 1.012e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084014 | 0.084014 | 0.084014 | 0.0 | 80.09 Neigh | 0.0025303 | 0.0025303 | 0.0025303 | 0.0 | 2.41 Comm | 0.004508 | 0.004508 | 0.004508 | 0.0 | 4.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.17 Other | | 0.01364 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 42800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42800 -407.85862 -407.85862 -118.50936 -55.699748 -196.55964 -103.2687 -407.85862 0 42900 -407.85869 -407.85869 3.6088707 5.4523054 -2.0679164 7.4422232 -407.85869 0 43000 -407.85869 -407.85869 -0.6466689 -0.61631754 -0.37583064 -0.94785853 -407.85869 0 43100 -407.85869 -407.85869 0.12512855 0.043119001 0.088630342 0.2436363 -407.85869 0 43200 -407.85869 -407.85869 -0.024739922 -0.005460592 -0.091169341 0.022410169 -407.85869 0 43300 -407.85869 -407.85869 -0.00039553449 -0.00035939451 -0.00033250204 -0.00049470691 -407.85869 0 43361 -407.85869 -407.85869 1.6601213e-07 -6.8499398e-07 9.1763633e-07 2.6539405e-07 -407.85869 0 Loop time of 0.224575 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.858615534 -407.85869136 -407.85869136 Force two-norm initial, final = 0.199491 1.12204e-08 Force max component initial, final = 0.168637 2.74865e-09 Final line search alpha, max atom move = 1 2.74865e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18116 | 0.18116 | 0.18116 | 0.0 | 80.67 Neigh | 0.0040624 | 0.0040624 | 0.0040624 | 0.0 | 1.81 Comm | 0.0095136 | 0.0095136 | 0.0095136 | 0.0 | 4.24 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.19 Other | | 0.02935 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 43361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43361 -407.8705 -407.8705 -119.66075 -56.252054 -198.56301 -104.1672 -407.8705 0 43400 -407.87058 -407.87058 1.7941022 1.5499712 2.7288753 1.1034602 -407.87058 0 43500 -407.87058 -407.87058 -0.11540585 -0.22452457 0.13031599 -0.25200898 -407.87058 0 43600 -407.87058 -407.87058 -0.14526911 -0.1222812 -0.034866733 -0.27865938 -407.87058 0 43700 -407.87058 -407.87058 -0.019060757 0.030014701 -0.016863666 -0.070333308 -407.87058 0 43740 -407.87058 -407.87058 -0.0073580289 0.0045032129 0.00021745814 -0.026794758 -407.87058 0 Loop time of 0.155183 on 1 procs for 379 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.870504281 -407.870580722 -407.870580722 Force two-norm initial, final = 0.201443 2.33739e-05 Force max component initial, final = 0.170342 2.29847e-05 Final line search alpha, max atom move = 1 2.29847e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12504 | 0.12504 | 0.12504 | 0.0 | 80.58 Neigh | 0.0030711 | 0.0030711 | 0.0030711 | 0.0 | 1.98 Comm | 0.0066037 | 0.0066037 | 0.0066037 | 0.0 | 4.26 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.19 Other | | 0.02012 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 43740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43740 -407.88223 -407.88223 -116.10694 -51.962237 -195.12853 -101.23005 -407.88223 0 43800 -407.8823 -407.8823 -0.99184097 -0.059612612 -1.634105 -1.2818053 -407.8823 0 43900 -407.8823 -407.8823 0.32725791 0.34925228 0.14457174 0.4879497 -407.8823 0 43999 -407.8823 -407.8823 -0.0019137428 -0.013282882 0.0074618786 7.9774462e-05 -407.8823 0 Loop time of 0.111487 on 1 procs for 259 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.882231114 -407.882303361 -407.882303361 Force two-norm initial, final = 0.196813 1.48124e-05 Force max component initial, final = 0.167382 1.13931e-05 Final line search alpha, max atom move = 1 1.13931e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089949 | 0.089949 | 0.089949 | 0.0 | 80.68 Neigh | 0.0020399 | 0.0020399 | 0.0020399 | 0.0 | 1.83 Comm | 0.0047402 | 0.0047402 | 0.0047402 | 0.0 | 4.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.03 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.18 Other | | 0.01453 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 43999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43999 -407.89376 -407.89376 -111.81593 -47.017225 -190.76924 -97.661325 -407.89376 0 44000 -407.89377 -407.89377 9.7352363 56.479094 -50.687485 23.4141 -407.89377 0 44100 -407.89383 -407.89383 -0.042671659 -0.15899082 0.67332237 -0.64234652 -407.89383 0 44200 -407.89383 -407.89383 0.015348446 -0.0071910153 0.0636972 -0.010460846 -407.89383 0 44300 -407.89383 -407.89383 0.00022853225 0.0023993533 -0.0017600303 4.6273696e-05 -407.89383 0 44400 -407.89383 -407.89383 1.6622428e-05 5.1998442e-06 2.6159632e-05 1.8507809e-05 -407.89383 0 44486 -407.89383 -407.89383 -1.2192362e-08 -4.7567348e-07 1.3971122e-07 2.9938517e-07 -407.89383 0 Loop time of 0.201703 on 1 procs for 487 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 = -407.89376128 -407.893828794 -407.893828794 Force two-norm initial, final = 0.191156 4.9818e-10 Force max component initial, final = 0.16363 4.07966e-10 Final line search alpha, max atom move = 1 4.07966e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16197 | 0.16197 | 0.16197 | 0.0 | 80.30 Neigh | 0.0042472 | 0.0042472 | 0.0042472 | 0.0 | 2.11 Comm | 0.0086684 | 0.0086684 | 0.0086684 | 0.0 | 4.30 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.04 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.18 Other | | 0.02637 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 44486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44486 -407.90507 -407.90507 -107.55091 -42.155876 -186.3525 -94.144366 -407.90507 0 44500 -407.90512 -407.90512 1.3482168 5.9414801 0.70199363 -2.5988233 -407.90512 0 44600 -407.90513 -407.90513 0.19923533 0.22284385 0.18127464 0.19358749 -407.90513 0 44700 -407.90513 -407.90513 -0.047483268 -0.0047861737 -0.037624988 -0.10003864 -407.90513 0 44800 -407.90513 -407.90513 -0.023130131 -0.10458312 -0.057556545 0.092749268 -407.90513 0 44900 -407.90513 -407.90513 -0.0041901734 0.002380304 -0.0069733287 -0.0079774956 -407.90513 0 45000 -407.90513 -407.90513 -1.08317e-05 -2.6399026e-05 -1.1531737e-05 5.4356645e-06 -407.90513 0 45055 -407.90513 -407.90513 6.6816865e-08 -6.2823516e-08 1.0479571e-07 1.584784e-07 -407.90513 0 Loop time of 0.243034 on 1 procs for 569 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.905065485 -407.905128496 -407.905128496 Force two-norm initial, final = 0.185545 6.55436e-10 Force max component initial, final = 0.15983 1.35913e-10 Final line search alpha, max atom move = 1 1.35913e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19794 | 0.19794 | 0.19794 | 0.0 | 81.45 Neigh | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.63 Comm | 0.010071 | 0.010071 | 0.010071 | 0.0 | 4.14 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.04 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.19 Other | | 0.03295 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 45055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45055 -407.91612 -407.91612 -103.30269 -37.416143 -181.85332 -90.638601 -407.91612 0 45100 -407.91617 -407.91617 -2.6801651 -5.7477875 -1.2531363 -1.0395716 -407.91617 0 45200 -407.91618 -407.91618 -0.029685772 0.0041898947 0.22493557 -0.31818278 -407.91618 0 45232 -407.91618 -407.91618 -0.0056207277 -0.00088696424 -0.010588803 -0.005386416 -407.91618 0 Loop time of 0.0782201 on 1 procs for 177 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.916116557 -407.916175288 -407.916175288 Force two-norm initial, final = 0.179953 2.92422e-05 Force max component initial, final = 0.15596 9.08128e-06 Final line search alpha, max atom move = 1 9.08128e-06 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06059 | 0.06059 | 0.06059 | 0.0 | 77.46 Neigh | 0.0040376 | 0.0040376 | 0.0040376 | 0.0 | 5.16 Comm | 0.0034962 | 0.0034962 | 0.0034962 | 0.0 | 4.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.05 Modify | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.17 Other | | 0.009921 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3191 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 45232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45232 -407.92689 -407.92689 -99.067527 -32.779032 -177.28735 -87.136197 -407.92689 0 45300 -407.92694 -407.92694 3.887424 0.32508082 2.7012619 8.6359292 -407.92694 0 45400 -407.92694 -407.92694 0.074586775 -0.13807321 0.46990403 -0.10807049 -407.92694 0 45500 -407.92694 -407.92694 -0.0017838024 -0.0064017104 0.018918156 -0.017867852 -407.92694 0 45600 -407.92694 -407.92694 -0.00014651458 -2.9598549e-05 -0.00035752172 -5.2423473e-05 -407.92694 0 45700 -407.92694 -407.92694 -1.2586979e-06 -2.152321e-06 8.0769873e-07 -2.4314716e-06 -407.92694 0 45800 -407.92694 -407.92694 -1.6282929e-09 -1.0170748e-09 -4.1418157e-10 -3.4536224e-09 -407.92694 0 45870 -407.92694 -407.92694 -5.725117e-09 -2.0922117e-09 -8.2508749e-09 -6.8322642e-09 -407.92694 0 Loop time of 0.25519 on 1 procs for 638 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.926888695 -407.9269433 -407.9269433 Force two-norm initial, final = 0.174384 9.56643e-12 Force max component initial, final = 0.152034 7.07574e-12 Final line search alpha, max atom move = 1 7.07574e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2071 | 0.2071 | 0.2071 | 0.0 | 81.15 Neigh | 0.0030501 | 0.0030501 | 0.0030501 | 0.0 | 1.20 Comm | 0.010837 | 0.010837 | 0.010837 | 0.0 | 4.25 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.20 Other | | 0.03362 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 45870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45870 -407.93736 -407.93736 -94.821296 -28.235692 -172.619 -83.609191 -407.93736 0 45900 -407.93741 -407.93741 0.2950898 -5.6330136 1.5566664 4.9616165 -407.93741 0 46000 -407.93741 -407.93741 -0.1312766 0.20260268 0.057633304 -0.65406577 -407.93741 0 46100 -407.93741 -407.93741 -0.0067065758 -0.0063642972 -0.0086478168 -0.0051076134 -407.93741 0 46200 -407.93741 -407.93741 -2.0632585e-05 -8.2704155e-05 -2.8360463e-05 4.9166864e-05 -407.93741 0 46300 -407.93741 -407.93741 1.4092482e-07 -4.8192699e-07 9.771212e-08 8.0698932e-07 -407.93741 0 46328 -407.93741 -407.93741 -1.9244678e-07 -1.9883122e-07 -1.9430048e-07 -1.8420863e-07 -407.93741 0 Loop time of 0.188298 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.937357212 -407.937407936 -407.937407936 Force two-norm initial, final = 0.168802 3.00655e-10 Force max component initial, final = 0.148021 1.70483e-10 Final line search alpha, max atom move = 1 1.70483e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15178 | 0.15178 | 0.15178 | 0.0 | 80.60 Neigh | 0.0035329 | 0.0035329 | 0.0035329 | 0.0 | 1.88 Comm | 0.0080333 | 0.0080333 | 0.0080333 | 0.0 | 4.27 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.04 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.19 Other | | 0.02453 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 46328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46328 -407.9475 -407.9475 -90.573548 -23.781866 -167.87792 -80.060862 -407.9475 0 46400 -407.94755 -407.94755 0.0095834071 0.098197598 -0.85674352 0.78729614 -407.94755 0 46500 -407.94755 -407.94755 0.45980148 0.438323 0.53566317 0.40541827 -407.94755 0 46600 -407.94755 -407.94755 0.19248989 0.27489156 0.1199219 0.18265621 -407.94755 0 46700 -407.94755 -407.94755 0.015014999 0.011137711 -0.028171617 0.062078905 -407.94755 0 46757 -407.94755 -407.94755 -0.0016614264 -0.0018014549 -0.0012592383 -0.0019235859 -407.94755 0 Loop time of 0.174388 on 1 procs for 429 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.947498913 -407.947545868 -407.947545868 Force two-norm initial, final = 0.163227 3.44996e-06 Force max component initial, final = 0.143946 1.64927e-06 Final line search alpha, max atom move = 1 1.64927e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14086 | 0.14086 | 0.14086 | 0.0 | 80.77 Neigh | 0.0035391 | 0.0035391 | 0.0035391 | 0.0 | 2.03 Comm | 0.0073392 | 0.0073392 | 0.0073392 | 0.0 | 4.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.19 Other | | 0.02226 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 46757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46757 -407.95729 -407.95729 -86.313122 -19.411833 -163.05129 -76.476241 -407.95729 0 46800 -407.95733 -407.95733 -1.9747275 -0.84733126 -2.3053258 -2.7715256 -407.95733 0 46900 -407.95734 -407.95734 -0.19860525 -0.22721074 -0.07709602 -0.291509 -407.95734 0 47000 -407.95734 -407.95734 -0.030573139 -0.055177417 -0.021908202 -0.014633799 -407.95734 0 47100 -407.95734 -407.95734 -0.030240316 0.026605815 -0.067819555 -0.049507207 -407.95734 0 47170 -407.95734 -407.95734 -0.00019280692 -0.0014842824 -0.0021443033 0.0030501649 -407.95734 0 Loop time of 0.168408 on 1 procs for 413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.957291704 -407.957335027 -407.957335027 Force two-norm initial, final = 0.157646 5.09478e-06 Force max component initial, final = 0.139799 2.61505e-06 Final line search alpha, max atom move = 1 2.61505e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13541 | 0.13541 | 0.13541 | 0.0 | 80.40 Neigh | 0.0035369 | 0.0035369 | 0.0035369 | 0.0 | 2.10 Comm | 0.0070667 | 0.0070667 | 0.0070667 | 0.0 | 4.20 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.03 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.19 Other | | 0.02204 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9390 Ave neighs/atom = 80.9483 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 : 47170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47170 -407.96671 -407.96671 -82.027962 -15.114752 -158.13417 -72.834959 -407.96671 0 47200 -407.96675 -407.96675 -3.9865171 -2.6449871 -6.7642416 -2.5503224 -407.96675 0 47300 -407.96675 -407.96675 0.25509484 0.40865112 0.021078434 0.33555498 -407.96675 0 47400 -407.96675 -407.96675 -0.066024454 0.14998967 -0.22857725 -0.11948578 -407.96675 0 47500 -407.96675 -407.96675 0.15582863 0.20492342 0.072586969 0.18997552 -407.96675 0 47600 -407.96675 -407.96675 0.018595643 -0.086251778 -0.0037994962 0.1458382 -407.96675 0 47700 -407.96675 -407.96675 0.0010874038 0.0040296283 0.005402394 -0.0061698109 -407.96675 0 47767 -407.96675 -407.96675 -0.00013872627 0.0056098229 0.00069293852 -0.0067189402 -407.96675 0 Loop time of 0.254934 on 1 procs for 597 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.966714797 -407.966754614 -407.966754614 Force two-norm initial, final = 0.15205 1.02037e-05 Force max component initial, final = 0.135576 5.76015e-06 Final line search alpha, max atom move = 1 5.76015e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20736 | 0.20736 | 0.20736 | 0.0 | 81.34 Neigh | 0.0026186 | 0.0026186 | 0.0026186 | 0.0 | 1.03 Comm | 0.010654 | 0.010654 | 0.010654 | 0.0 | 4.18 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.18 Other | | 0.03373 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9390 Ave neighs/atom = 80.9483 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 : 47767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47767 -407.97575 -407.97575 -77.715281 -10.878836 -153.11965 -69.147362 -407.97575 0 47800 -407.97578 -407.97578 -2.6169562 -4.8197684 1.4592581 -4.4903585 -407.97578 0 47900 -407.97579 -407.97579 0.35157048 -0.13989221 0.29431282 0.90029083 -407.97579 0 48000 -407.97579 -407.97579 0.053351032 0.30807291 -0.32508344 0.17706363 -407.97579 0 48100 -407.97579 -407.97579 -0.028248693 -0.031719056 0.13514477 -0.18817179 -407.97579 0 48200 -407.97579 -407.97579 -0.0017148717 0.0047214227 0.0086909418 -0.01855698 -407.97579 0 48300 -407.97579 -407.97579 -1.3489338e-05 -4.9082342e-05 -3.0973388e-05 3.9587717e-05 -407.97579 0 48400 -407.97579 -407.97579 -2.2754643e-06 -1.9835973e-06 -2.2684575e-06 -2.5743382e-06 -407.97579 0 48500 -407.97579 -407.97579 -3.4805076e-09 4.2060331e-09 -2.6601915e-08 1.1954359e-08 -407.97579 0 48531 -407.97579 -407.97579 1.7544292e-08 1.8336659e-08 5.5691302e-09 2.8727087e-08 -407.97579 0 Loop time of 0.351952 on 1 procs for 764 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.975748667 -407.975785107 -407.975785107 Force two-norm initial, final = 0.146439 3.13064e-11 Force max component initial, final = 0.13127 2.46265e-11 Final line search alpha, max atom move = 1 2.46265e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28624 | 0.28624 | 0.28624 | 0.0 | 81.33 Neigh | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.15 Comm | 0.014495 | 0.014495 | 0.014495 | 0.0 | 4.12 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.04 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.35 Other | | 0.04932 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 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 : 48531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48531 -407.98438 -407.98438 -73.366384 -6.7161179 -148.01177 -65.371265 -407.98438 0 48600 -407.98441 -407.98441 0.74303397 1.8128755 0.84916701 -0.43294057 -407.98441 0 48700 -407.98441 -407.98441 0.28329525 0.32898521 0.60239227 -0.081491738 -407.98441 0 48800 -407.98441 -407.98441 0.068422601 0.35884417 -0.1274296 -0.026146769 -407.98441 0 48900 -407.98441 -407.98441 0.0093628053 0.0013961454 0.020155916 0.0065363547 -407.98441 0 49000 -407.98441 -407.98441 0.00025510125 0.0004443258 -6.0274782e-05 0.00038125274 -407.98441 0 49100 -407.98441 -407.98441 1.0240115e-06 3.6768067e-07 3.5501459e-06 -8.4579221e-07 -407.98441 0 49200 -407.98441 -407.98441 2.9354232e-09 3.688617e-08 -3.9790259e-08 1.1710359e-08 -407.98441 0 49209 -407.98441 -407.98441 -5.3991084e-08 -4.0427565e-08 -7.0722675e-08 -5.0823013e-08 -407.98441 0 Loop time of 0.318435 on 1 procs for 678 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.984375136 -407.984408299 -407.984408299 Force two-norm initial, final = 0.140806 9.78609e-11 Force max component initial, final = 0.126884 6.06295e-11 Final line search alpha, max atom move = 1 6.06295e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25858 | 0.25858 | 0.25858 | 0.0 | 81.20 Neigh | 0.0027516 | 0.0027516 | 0.0027516 | 0.0 | 0.86 Comm | 0.01321 | 0.01321 | 0.01321 | 0.0 | 4.15 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.19 Other | | 0.04316 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 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 : 49209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49209 -407.99258 -407.99258 -68.973868 -2.6005987 -142.80229 -61.51872 -407.99258 0 49300 -407.99261 -407.99261 0.64174893 2.225058 0.48218805 -0.78199926 -407.99261 0 49400 -407.99261 -407.99261 0.005768814 0.56073956 0.25673066 -0.80016378 -407.99261 0 49500 -407.99261 -407.99261 -0.057924359 -0.10036454 -0.010917789 -0.062490746 -407.99261 0 49600 -407.99261 -407.99261 0.008386806 0.0097539036 0.0064992435 0.008907271 -407.99261 0 49646 -407.99261 -407.99261 -0.00062972919 -0.00055061241 -0.00065240167 -0.0006861735 -407.99261 0 Loop time of 0.217572 on 1 procs for 437 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.992577313 -407.992607375 -407.992607375 Force two-norm initial, final = 0.135156 1.00593e-06 Force max component initial, final = 0.122413 5.88173e-07 Final line search alpha, max atom move = 1 5.88173e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17848 | 0.17848 | 0.17848 | 0.0 | 82.03 Neigh | 0.002073 | 0.002073 | 0.002073 | 0.0 | 0.95 Comm | 0.008605 | 0.008605 | 0.008605 | 0.0 | 3.96 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.16 Other | | 0.02799 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9389 ave 9389 max 9389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9389 Ave neighs/atom = 80.9397 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 : 49646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49646 -408.00034 -408.00034 -64.530417 1.4697988 -137.48855 -57.572502 -408.00034 0 49700 -408.00037 -408.00037 -1.9402492 -0.22605501 -2.6016239 -2.9930686 -408.00037 0 49800 -408.00037 -408.00037 -0.093292244 -0.091688775 -0.059588977 -0.12859898 -408.00037 0 49815 -408.00037 -408.00037 0.029248841 0.041114501 -0.017393253 0.064025275 -408.00037 0 Loop time of 0.0876849 on 1 procs for 169 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.000339738 -408.000366705 -408.000366705 Force two-norm initial, final = 0.129489 0.000100401 Force max component initial, final = 0.117852 5.48787e-05 Final line search alpha, max atom move = 1 5.48787e-05 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071141 | 0.071141 | 0.071141 | 0.0 | 81.13 Neigh | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 1.67 Comm | 0.003547 | 0.003547 | 0.003547 | 0.0 | 4.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.04 Modify | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.18 Other | | 0.01134 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 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 : 49815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49815 -408.00765 -408.00765 -59.996968 5.5459863 -132.08127 -53.455616 -408.00765 0 49900 -408.00767 -408.00767 -0.083790512 -0.16125109 -0.12508346 0.03496301 -408.00767 0 50000 -408.00767 -408.00767 0.007927886 -0.017827197 0.00034627983 0.041264575 -408.00767 0 50100 -408.00767 -408.00767 -0.0067368795 -0.0014639097 -0.012354083 -0.0063926461 -408.00767 0 50200 -408.00767 -408.00767 0.00041225053 0.00040005264 0.00039581177 0.00044088718 -408.00767 0 50217 -408.00767 -408.00767 -2.2738198e-06 -5.4890585e-06 -4.6480454e-05 4.5148053e-05 -408.00767 0 Loop time of 0.191355 on 1 procs for 402 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.007648224 -408.007672342 -408.007672342 Force two-norm initial, final = 0.123807 6.57094e-08 Force max component initial, final = 0.113212 3.98418e-08 Final line search alpha, max atom move = 1 3.98418e-08 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15816 | 0.15816 | 0.15816 | 0.0 | 82.65 Neigh | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.53 Comm | 0.0074425 | 0.0074425 | 0.0074425 | 0.0 | 3.89 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.03 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.18 Other | | 0.02433 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9377 Ave neighs/atom = 80.8362 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 : 50217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50217 -408.01449 -408.01449 -55.456774 9.5119497 -126.52936 -49.352913 -408.01449 0 50300 -408.01451 -408.01451 0.029172237 0.0089699902 -0.11066203 0.18920876 -408.01451 0 50400 -408.01451 -408.01451 0.010239004 0.01310517 0.031292322 -0.013680479 -408.01451 0 50500 -408.01451 -408.01451 0.0013016543 -0.0034667966 0.0047209979 0.0026507615 -408.01451 0 50600 -408.01451 -408.01451 4.0991594e-05 -0.0001422502 -5.8819217e-05 0.00032404419 -408.01451 0 50619 -408.01451 -408.01451 -0.0001094654 -0.0001023489 -9.538174e-05 -0.00013066557 -408.01451 0 Loop time of 0.213128 on 1 procs for 402 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.014490477 -408.014511734 -408.014511734 Force two-norm initial, final = 0.11813 1.8791e-07 Force max component initial, final = 0.108449 1.1199e-07 Final line search alpha, max atom move = 1 1.1199e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17452 | 0.17452 | 0.17452 | 0.0 | 81.88 Neigh | 0.0015686 | 0.0015686 | 0.0015686 | 0.0 | 0.74 Comm | 0.0086486 | 0.0086486 | 0.0086486 | 0.0 | 4.06 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.20 Other | | 0.02789 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 50619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50619 -408.02086 -408.02086 -50.830022 13.497945 -120.89276 -45.095256 -408.02086 0 50700 -408.02087 -408.02087 -0.95419921 -3.2097473 -0.29407087 0.64122057 -408.02087 0 50800 -408.02087 -408.02087 0.51848997 0.2872534 0.41544543 0.85277107 -408.02087 0 50900 -408.02087 -408.02087 -0.025518344 0.12701112 -0.03087475 -0.17269141 -408.02087 0 51000 -408.02087 -408.02087 -0.073470597 -0.053603731 -0.089348676 -0.077459385 -408.02087 0 51060 -408.02087 -408.02087 -9.9209541e-05 0.00087578843 -0.0012102723 3.6855283e-05 -408.02087 0 Loop time of 0.232428 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.020855277 -408.020873862 -408.020873862 Force two-norm initial, final = 0.112487 1.36354e-06 Force max component initial, final = 0.103614 1.03734e-06 Final line search alpha, max atom move = 1 1.03734e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19151 | 0.19151 | 0.19151 | 0.0 | 82.40 Neigh | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.32 Comm | 0.009099 | 0.009099 | 0.009099 | 0.0 | 3.91 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.17 Other | | 0.0306 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 51060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51060 -408.02673 -408.02673 -46.378461 17.434353 -115.38401 -41.185728 -408.02673 0 51100 -408.02675 -408.02675 -1.8094763 -0.13044457 -2.4690213 -2.8289631 -408.02675 0 51200 -408.02675 -408.02675 -0.18705314 -0.096306909 -0.49733239 0.032479887 -408.02675 0 51300 -408.02675 -408.02675 -0.064165962 -0.11865161 -0.16108218 0.087235906 -408.02675 0 51400 -408.02675 -408.02675 -0.023532213 -0.067420387 0.018171198 -0.021347449 -408.02675 0 51500 -408.02675 -408.02675 1.2247363e-05 -4.2812259e-05 -5.8909951e-05 0.0001384643 -408.02675 0 51526 -408.02675 -408.02675 -3.128492e-05 -3.2177138e-05 -3.1269577e-06 -5.8550664e-05 -408.02675 0 Loop time of 0.204549 on 1 procs for 466 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.026732956 -408.026749192 -408.026749192 Force two-norm initial, final = 0.107219 1.54829e-07 Force max component initial, final = 0.0988896 5.01791e-08 Final line search alpha, max atom move = 1 5.01791e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17138 | 0.17138 | 0.17138 | 0.0 | 83.78 Neigh | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.25 Comm | 0.0077724 | 0.0077724 | 0.0077724 | 0.0 | 3.80 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.04 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.17 Other | | 0.02446 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 51526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51526 -408.03212 -408.03212 -42.025478 21.333447 -109.9379 -37.471979 -408.03212 0 51600 -408.03213 -408.03213 -0.18114607 -0.41851567 -0.0056814598 -0.11924109 -408.03213 0 51700 -408.03213 -408.03213 -0.054110967 -0.16010831 -0.014267247 0.012042656 -408.03213 0 51800 -408.03213 -408.03213 -0.010267089 -0.0019089531 -0.017538375 -0.01135394 -408.03213 0 51900 -408.03213 -408.03213 -0.00093652807 0.00025395256 -0.0093888197 0.0063252829 -408.03213 0 51918 -408.03213 -408.03213 -0.010133798 -0.0085428391 -0.0099065424 -0.011952012 -408.03213 0 Loop time of 0.168013 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.032115088 -408.032129198 -408.032129198 Force two-norm initial, final = 0.102236 1.61906e-05 Force max component initial, final = 0.0942192 1.02428e-05 Final line search alpha, max atom move = 1 1.02428e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14019 | 0.14019 | 0.14019 | 0.0 | 83.44 Neigh | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.33 Comm | 0.0065227 | 0.0065227 | 0.0065227 | 0.0 | 3.88 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.18 Other | | 0.02038 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 51918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51918 -408.03699 -408.03699 -37.641737 25.217749 -104.43925 -33.703709 -408.03699 0 52000 -408.03701 -408.03701 1.1603874 1.5489792 0.62623149 1.3059516 -408.03701 0 52100 -408.03701 -408.03701 -0.18707948 -0.42190003 -0.33164534 0.19230694 -408.03701 0 52200 -408.03701 -408.03701 -0.29277552 -0.26478198 -0.20516809 -0.40837647 -408.03701 0 52300 -408.03701 -408.03701 -0.017480962 -0.010675673 -0.017543725 -0.024223489 -408.03701 0 52400 -408.03701 -408.03701 -1.3545352e-05 0.00045996903 8.6616715e-05 -0.00058722181 -408.03701 0 52500 -408.03701 -408.03701 -0.00016660639 -0.00019458396 -0.0001815378 -0.0001236974 -408.03701 0 52600 -408.03701 -408.03701 3.3674345e-07 1.6278116e-06 -1.7918479e-06 1.1742667e-06 -408.03701 0 52603 -408.03701 -408.03701 -1.6262137e-07 -1.6575325e-05 -3.8151691e-06 1.990263e-05 -408.03701 0 Loop time of 0.293423 on 1 procs for 685 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.036994562 -408.037006698 -408.037006698 Force two-norm initial, final = 0.0973963 2.25051e-08 Force max component initial, final = 0.0895042 1.70561e-08 Final line search alpha, max atom move = 1 1.70561e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.245 | 0.245 | 0.245 | 0.0 | 83.50 Neigh | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.18 Comm | 0.011333 | 0.011333 | 0.011333 | 0.0 | 3.86 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.18 Other | | 0.03596 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 52603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52603 -408.04137 -408.04137 -33.18614 29.120576 -98.843644 -29.835351 -408.04137 0 52700 -408.04138 -408.04138 -0.0015112219 0.17830057 -0.20429156 0.02145733 -408.04138 0 52800 -408.04138 -408.04138 0.026813371 0.02798421 0.022737263 0.029718641 -408.04138 0 52806 -408.04138 -408.04138 0.026827511 0.03339356 0.018994463 0.02809451 -408.04138 0 Loop time of 0.086937 on 1 procs for 203 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.041365717 -408.041376022 -408.041376022 Force two-norm initial, final = 0.092696 4.08855e-05 Force max component initial, final = 0.0847066 2.86157e-05 Final line search alpha, max atom move = 1 2.86157e-05 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07218 | 0.07218 | 0.07218 | 0.0 | 83.03 Neigh | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.59 Comm | 0.0034106 | 0.0034106 | 0.0034106 | 0.0 | 3.92 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Modify | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.17 Other | | 0.01066 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 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 : 52806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52806 -408.04522 -408.04522 -28.656197 33.05859 -93.159613 -25.86757 -408.04522 0 52900 -408.04523 -408.04523 0.1399758 0.13908171 0.24682285 0.034022839 -408.04523 0 53000 -408.04523 -408.04523 -0.0002969364 -0.014506404 -0.00066177791 0.014277373 -408.04523 0 53100 -408.04523 -408.04523 -0.012572064 0.033077837 0.0013344582 -0.072128486 -408.04523 0 53200 -408.04523 -408.04523 -1.8688437e-05 -0.0002586289 -0.00013313573 0.00033569932 -408.04523 0 53248 -408.04523 -408.04523 -1.0582888e-06 1.6520906e-05 -1.7043586e-05 -2.6521869e-06 -408.04523 0 Loop time of 0.186201 on 1 procs for 442 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 = -408.045224426 -408.04523306 -408.04523306 Force two-norm initial, final = 0.0881951 3.95538e-08 Force max component initial, final = 0.0798337 1.46062e-08 Final line search alpha, max atom move = 1 1.46062e-08 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15506 | 0.15506 | 0.15506 | 0.0 | 83.28 Neigh | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.27 Comm | 0.0072124 | 0.0072124 | 0.0072124 | 0.0 | 3.87 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.16 Other | | 0.02307 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 53248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53248 -408.04857 -408.04857 -24.116248 36.949255 -87.432352 -21.865648 -408.04857 0 53300 -408.04858 -408.04858 0.31806954 0.303477 0.33826205 0.31246957 -408.04858 0 53400 -408.04858 -408.04858 -0.021703111 0.029208003 -0.025350747 -0.06896659 -408.04858 0 53500 -408.04858 -408.04858 0.0098471593 -0.0047925817 -0.00097442112 0.035308481 -408.04858 0 53600 -408.04858 -408.04858 0.00029326921 0.0004228299 0.00025447214 0.00020250558 -408.04858 0 53642 -408.04858 -408.04858 5.8903612e-05 6.7863104e-05 5.2788603e-05 5.6059129e-05 -408.04858 0 Loop time of 0.166218 on 1 procs for 394 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 = -408.048568186 -408.048575326 -408.048575326 Force two-norm initial, final = 0.0839744 1.0446e-07 Force max component initial, final = 0.0749243 5.81512e-08 Final line search alpha, max atom move = 1 5.81512e-08 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13839 | 0.13839 | 0.13839 | 0.0 | 83.26 Neigh | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.30 Comm | 0.0064969 | 0.0064969 | 0.0064969 | 0.0 | 3.91 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.17 Other | | 0.0205 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 53642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53642 -408.0514 -408.0514 -19.495782 40.925756 -81.676922 -17.736181 -408.0514 0 53700 -408.0514 -408.0514 -0.23927765 -0.26121313 0.23740662 -0.69402643 -408.0514 0 53800 -408.0514 -408.0514 -0.06409665 -0.066312001 -0.050724136 -0.075253813 -408.0514 0 53900 -408.0514 -408.0514 -7.3080565e-06 -1.3136752e-05 1.1586089e-05 -2.0373506e-05 -408.0514 0 53914 -408.0514 -408.0514 -2.8840133e-05 3.0031298e-06 1.9643874e-05 -0.0001091674 -408.0514 0 Loop time of 0.114693 on 1 procs for 272 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.051396218 -408.051402054 -408.051402054 Force two-norm initial, final = 0.0801314 9.52687e-08 Force max component initial, final = 0.069991 9.35471e-08 Final line search alpha, max atom move = 1 9.35471e-08 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095829 | 0.095829 | 0.095829 | 0.0 | 83.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044737 | 0.0044737 | 0.0044737 | 0.0 | 3.90 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.03 Modify | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.18 Other | | 0.01415 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53914 -408.05371 -408.05371 -15.753163 44.423016 -77.507698 -14.174808 -408.05371 0 54000 -408.05371 -408.05371 -0.044986103 0.26737873 -0.24255873 -0.1597783 -408.05371 0 54100 -408.05371 -408.05371 0.018222075 0.042100384 0.013609263 -0.0010434213 -408.05371 0 54200 -408.05371 -408.05371 0.0031904378 0.010833614 0.0079038199 -0.0091661208 -408.05371 0 54300 -408.05371 -408.05371 8.3408885e-06 1.912432e-05 1.6373023e-06 4.2610433e-06 -408.05371 0 54400 -408.05371 -408.05371 -2.7689666e-08 2.9617599e-07 -2.2361323e-08 -3.5688366e-07 -408.05371 0 54474 -408.05371 -408.05371 -1.9036591e-09 3.9945059e-09 -8.551943e-09 -1.1535403e-09 -408.05371 0 Loop time of 0.236475 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.053708693 -408.053713587 -408.053713587 Force two-norm initial, final = 0.0777974 8.23272e-12 Force max component initial, final = 0.0664174 7.3286e-12 Final line search alpha, max atom move = 1 7.3286e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19764 | 0.19764 | 0.19764 | 0.0 | 83.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092022 | 0.0092022 | 0.0092022 | 0.0 | 3.89 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.17 Other | | 0.02915 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54474 -408.0555 -408.0555 -12.585024 47.5289 -74.143511 -11.140461 -408.0555 0 54500 -408.05551 -408.05551 -0.12013498 -0.3716541 -0.086976395 0.09822554 -408.05551 0 54600 -408.05551 -408.05551 -0.15999898 -0.087472892 -0.16843809 -0.22408597 -408.05551 0 54662 -408.05551 -408.05551 -0.0058696737 0.0024880158 -0.0066879893 -0.013409048 -408.05551 0 Loop time of 0.09303 on 1 procs for 188 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.055504571 -408.055508778 -408.055508778 Force two-norm initial, final = 0.0762835 2.07879e-05 Force max component initial, final = 0.0635339 1.14902e-05 Final line search alpha, max atom move = 1 1.14902e-05 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07647 | 0.07647 | 0.07647 | 0.0 | 82.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003752 | 0.003752 | 0.003752 | 0.0 | 4.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.04 Modify | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.18 Other | | 0.0126 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54662 -408.05678 -408.05678 -9.4053698 50.706015 -70.823808 -8.0983166 -408.05678 0 54700 -408.05679 -408.05679 -0.019622464 0.00094537616 -0.052746441 -0.0070663273 -408.05679 0 54800 -408.05679 -408.05679 -0.010596762 -0.045672837 -0.02283717 0.036719721 -408.05679 0 54900 -408.05679 -408.05679 -0.031456615 -0.0059544754 -0.032719854 -0.055695516 -408.05679 0 55000 -408.05679 -408.05679 -0.019558079 -0.012122173 -0.028322708 -0.018229356 -408.05679 0 55100 -408.05679 -408.05679 -0.00073145317 -0.0035688108 -0.0030423247 0.0044167759 -408.05679 0 55200 -408.05679 -408.05679 -4.3705588e-05 -8.252688e-05 -0.00014774911 9.9159222e-05 -408.05679 0 55300 -408.05679 -408.05679 -2.8822528e-06 -4.6041164e-06 -1.0530841e-06 -2.9895579e-06 -408.05679 0 55400 -408.05679 -408.05679 3.1142971e-07 6.8510544e-07 1.6702383e-07 8.2159848e-08 -408.05679 0 55482 -408.05679 -408.05679 2.9778032e-11 -1.8166381e-09 5.5842224e-11 1.85013e-09 -408.05679 0 Loop time of 0.339663 on 1 procs for 820 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.056783472 -408.056787218 -408.056787218 Force two-norm initial, final = 0.0751185 3.24105e-12 Force max component initial, final = 0.0606886 1.58536e-12 Final line search alpha, max atom move = 1 1.58536e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28154 | 0.28154 | 0.28154 | 0.0 | 82.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013763 | 0.013763 | 0.013763 | 0.0 | 4.05 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.04 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.18 Other | | 0.04363 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55482 -408.05754 -408.05754 -4.0551098 58.29519 -66.942131 -3.5183887 -408.05754 0 55500 -408.05754 -408.05754 -0.065174226 1.0282036 -0.64958353 -0.57414276 -408.05754 0 55600 -408.05754 -408.05754 0.0048981818 -0.021130493 0.04296928 -0.0071442415 -408.05754 0 55700 -408.05754 -408.05754 0.0013334849 0.00081911576 0.0018688773 0.0013124615 -408.05754 0 55800 -408.05754 -408.05754 9.1908762e-05 -0.0005055824 0.00092216008 -0.0001408514 -408.05754 0 55900 -408.05754 -408.05754 6.2894475e-08 -5.8148841e-07 -5.8789404e-09 7.7605077e-07 -408.05754 0 56000 -408.05754 -408.05754 -1.1191142e-08 -2.9017682e-08 1.8152424e-08 -2.2708168e-08 -408.05754 0 56003 -408.05754 -408.05754 2.6969628e-09 3.1720723e-09 1.6001907e-09 3.3186255e-09 -408.05754 0 Loop time of 0.213298 on 1 procs for 521 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.057540278 -408.057543928 -408.057543928 Force two-norm initial, final = 0.07625 7.48764e-12 Force max component initial, final = 0.057362 2.84368e-12 Final line search alpha, max atom move = 1 2.84368e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17704 | 0.17704 | 0.17704 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086641 | 0.0086641 | 0.0086641 | 0.0 | 4.06 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.04 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.19 Other | | 0.02711 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56003 -408.05776 -408.05776 2.5326492 68.380185 -62.73477 1.9525333 -408.05776 0 56100 -408.05776 -408.05776 0.014922198 -0.087415548 0.11437725 0.017804889 -408.05776 0 56200 -408.05776 -408.05776 0.012724735 -0.0031503953 0.0021328504 0.039191749 -408.05776 0 56300 -408.05776 -408.05776 0.0022615271 0.0060578669 -0.0043696007 0.005096315 -408.05776 0 56400 -408.05776 -408.05776 -1.9735041e-06 -2.4495045e-05 -4.158166e-05 6.0156193e-05 -408.05776 0 56500 -408.05776 -408.05776 1.3676721e-08 -2.5951091e-08 7.5365801e-08 -8.3845464e-09 -408.05776 0 56600 -408.05776 -408.05776 4.5283476e-09 -5.8940038e-10 1.2862551e-08 1.3118927e-09 -408.05776 0 56610 -408.05776 -408.05776 4.2589155e-09 2.4506708e-09 2.9846559e-09 7.3414198e-09 -408.05776 0 Loop time of 0.248569 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.057756144 -408.057760219 -408.057760219 Force two-norm initial, final = 0.0796782 8.37084e-12 Force max component initial, final = 0.058594 6.29076e-12 Final line search alpha, max atom move = 1 6.29076e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20621 | 0.20621 | 0.20621 | 0.0 | 82.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010038 | 0.010038 | 0.010038 | 0.0 | 4.04 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.18 Other | | 0.0318 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56610 -408.05741 -408.05741 -1.6518179 -71.158971 66.773231 -0.56971397 -408.05741 0 56700 -408.05742 -408.05742 -0.10804967 -0.37016219 -0.11408853 0.16010172 -408.05742 0 56798 -408.05742 -408.05742 0.0048187016 0.072485262 -0.0058662867 -0.052162871 -408.05742 0 Loop time of 0.0775528 on 1 procs for 188 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.057414822 -408.057420647 -408.057420647 Force two-norm initial, final = 0.0838734 9.04293e-05 Force max component initial, final = 0.0609751 6.21151e-05 Final line search alpha, max atom move = 1 6.21151e-05 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064472 | 0.064472 | 0.064472 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003123 | 0.003123 | 0.003123 | 0.0 | 4.03 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.02 Modify | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.19 Other | | 0.009798 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56798 -408.05647 -408.05647 6.3644901 -60.378635 70.785689 8.6864157 -408.05647 0 56800 -408.05647 -408.05647 -0.31656608 -0.88732303 0.80529898 -0.86767418 -408.05647 0 56900 -408.05647 -408.05647 0.059195443 0.11143033 0.083128073 -0.016972077 -408.05647 0 57000 -408.05647 -408.05647 0.018783884 -0.059668937 0.033780211 0.082240378 -408.05647 0 57100 -408.05647 -408.05647 0.0027673904 0.0024602934 -0.0015492682 0.0073911458 -408.05647 0 57200 -408.05647 -408.05647 0.066652905 0.046541102 0.061850978 0.091566634 -408.05647 0 57300 -408.05647 -408.05647 1.5902338e-05 7.2970787e-05 -0.00039572921 0.00037046544 -408.05647 0 57393 -408.05647 -408.05647 -7.4320935e-07 2.937266e-07 1.0728782e-06 -3.5962329e-06 -408.05647 0 Loop time of 0.244235 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.056467686 -408.05647295 -408.05647295 Force two-norm initial, final = 0.0803077 5.76681e-09 Force max component initial, final = 0.0606553 3.08157e-09 Final line search alpha, max atom move = 1 3.08157e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20244 | 0.20244 | 0.20244 | 0.0 | 82.89 Neigh | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.21 Comm | 0.0098963 | 0.0098963 | 0.0098963 | 0.0 | 4.05 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.19 Other | | 0.03086 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 57393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57393 -408.05494 -408.05494 13.618245 -50.614718 75.132019 16.337435 -408.05494 0 57400 -408.05494 -408.05494 -5.0225525 -4.3549909 0.53454147 -11.247208 -408.05494 0 57454 -408.05494 -408.05494 -0.19339036 2.1539848 -1.1305303 -1.6036257 -408.05494 0 Loop time of 0.0301042 on 1 procs for 61 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 = -408.054935617 -408.054941322 -408.054941322 Force two-norm initial, final = 0.0791892 0.00250242 Force max component initial, final = 0.06438 0.00184584 Final line search alpha, max atom move = 0.00195312 3.60516e-06 Iterations, force evaluations = 61 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024174 | 0.024174 | 0.024174 | 0.0 | 80.30 Neigh | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 3.37 Comm | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 4.09 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.06 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.19 Other | | 0.003609 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 57454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57454 -408.05283 -408.05283 18.102423 -43.834536 77.919992 20.221813 -408.05283 0 57500 -408.05284 -408.05284 0.43414932 0.19709952 1.9010806 -0.79573221 -408.05284 0 57600 -408.05284 -408.05284 -0.0070993272 0.3819406 0.26907234 -0.67231092 -408.05284 0 57700 -408.05284 -408.05284 -0.13675656 -0.1998236 0.014394018 -0.2248401 -408.05284 0 57737 -408.05284 -408.05284 -0.020211143 -0.036130929 -0.045289084 0.020786583 -408.05284 0 Loop time of 0.12264 on 1 procs for 283 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 = -408.052833523 -408.052840404 -408.052840404 Force two-norm initial, final = 0.0789843 6.63209e-05 Force max component initial, final = 0.0667696 3.88067e-05 Final line search alpha, max atom move = 1 3.88067e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10121 | 0.10121 | 0.10121 | 0.0 | 82.53 Neigh | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.83 Comm | 0.0048776 | 0.0048776 | 0.0048776 | 0.0 | 3.98 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.18 Other | | 0.01527 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 57737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57737 -408.05016 -408.05016 22.689624 -42.485611 83.638153 26.91633 -408.05016 0 57800 -408.05017 -408.05017 -0.11391873 -0.035438348 -0.025753725 -0.28056411 -408.05017 0 57900 -408.05017 -408.05017 -0.24909791 -0.25038635 -0.42796062 -0.068946771 -408.05017 0 58000 -408.05017 -408.05017 -0.063673284 0.041883895 -0.060606407 -0.17229734 -408.05017 0 58100 -408.05017 -408.05017 0.10302337 0.33933873 -0.019675058 -0.010593549 -408.05017 0 58183 -408.05017 -408.05017 -0.0054780567 -0.017485435 -0.00509731 0.0061485751 -408.05017 0 Loop time of 0.210592 on 1 procs for 446 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.050163574 -408.050171796 -408.050171796 Force two-norm initial, final = 0.0841758 1.65351e-05 Force max component initial, final = 0.0716705 1.49844e-05 Final line search alpha, max atom move = 1 1.49844e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1725 | 0.1725 | 0.1725 | 0.0 | 81.91 Neigh | 0.0025194 | 0.0025194 | 0.0025194 | 0.0 | 1.20 Comm | 0.0083983 | 0.0083983 | 0.0083983 | 0.0 | 3.99 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.03 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.17 Other | | 0.02675 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 58183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58183 -408.04693 -408.04693 27.600946 -38.676049 89.493495 31.985392 -408.04693 0 58200 -408.04693 -408.04693 -1.0113314 -0.33187213 -2.0514976 -0.65062436 -408.04693 0 58300 -408.04694 -408.04694 0.78302106 1.281735 0.67259002 0.39473815 -408.04694 0 58400 -408.04694 -408.04694 -0.14799236 0.021087212 -0.37860478 -0.086459524 -408.04694 0 58500 -408.04694 -408.04694 0.02778659 -0.14470785 0.20877066 0.01929696 -408.04694 0 58600 -408.04694 -408.04694 -0.00077805292 -0.0029164299 -0.0066452492 0.0072275204 -408.04694 0 58625 -408.04694 -408.04694 0.0021206993 -6.9439539e-05 0.0032680791 0.0031634583 -408.04694 0 Loop time of 0.193995 on 1 procs for 442 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.046925443 -408.046935359 -408.046935359 Force two-norm initial, final = 0.0885994 3.91549e-06 Force max component initial, final = 0.0766892 2.80039e-06 Final line search alpha, max atom move = 1 2.80039e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16019 | 0.16019 | 0.16019 | 0.0 | 82.57 Neigh | 0.0021131 | 0.0021131 | 0.0021131 | 0.0 | 1.09 Comm | 0.0076306 | 0.0076306 | 0.0076306 | 0.0 | 3.93 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.17 Other | | 0.02365 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 58625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58625 -408.04312 -408.04312 32.459954 -34.917138 95.330548 36.966451 -408.04312 0 58700 -408.04313 -408.04313 -0.59921907 -1.0778098 0.90593739 -1.6257848 -408.04313 0 58800 -408.04313 -408.04313 -0.12524686 -0.01125215 -0.13172537 -0.23276307 -408.04313 0 58900 -408.04313 -408.04313 -0.049471159 -0.056869121 -0.025790103 -0.065754255 -408.04313 0 59000 -408.04313 -408.04313 0.0085457445 0.06698431 0.017449573 -0.058796649 -408.04313 0 59100 -408.04313 -408.04313 0.016030386 4.1311582e-06 0.033422864 0.014664163 -408.04313 0 59200 -408.04313 -408.04313 0.0023914794 0.0028216972 0.001846037 0.0025067042 -408.04313 0 59300 -408.04313 -408.04313 0.00028893083 -0.0012635426 0.0014466269 0.00068370824 -408.04313 0 59371 -408.04313 -408.04313 -0.00013310452 -0.00022219474 -0.00021050578 3.3386959e-05 -408.04313 0 Loop time of 0.329703 on 1 procs for 746 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.043120837 -408.043132632 -408.043132632 Force two-norm initial, final = 0.0933938 2.67272e-07 Force max component initial, final = 0.0816927 1.90421e-07 Final line search alpha, max atom move = 1 1.90421e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27422 | 0.27422 | 0.27422 | 0.0 | 83.17 Neigh | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.16 Comm | 0.013019 | 0.013019 | 0.013019 | 0.0 | 3.95 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.18 Other | | 0.04125 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 59371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59371 -408.03875 -408.03875 37.606314 -31.129603 101.43629 42.51225 -408.03875 0 59400 -408.03877 -408.03877 4.5294489 6.132559 4.4163018 3.0394859 -408.03877 0 59500 -408.03877 -408.03877 0.52836896 0.3651575 0.89894766 0.32100171 -408.03877 0 59600 -408.03877 -408.03877 0.11022212 0.19447962 0.20117635 -0.064989603 -408.03877 0 59700 -408.03877 -408.03877 0.058459769 0.11375231 0.078779061 -0.017152063 -408.03877 0 59800 -408.03877 -408.03877 -0.048814142 0.11942776 -0.065102111 -0.20076807 -408.03877 0 59897 -408.03877 -408.03877 0.043979208 0.083266473 0.040016549 0.0086546006 -408.03877 0 Loop time of 0.250547 on 1 procs for 526 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.038752487 -408.038766486 -408.038766486 Force two-norm initial, final = 0.0989024 8.1589e-05 Force max component initial, final = 0.0869269 7.13611e-05 Final line search alpha, max atom move = 1 7.13611e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20534 | 0.20534 | 0.20534 | 0.0 | 81.96 Neigh | 0.0017061 | 0.0017061 | 0.0017061 | 0.0 | 0.68 Comm | 0.0098391 | 0.0098391 | 0.0098391 | 0.0 | 3.93 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.17 Other | | 0.03316 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 59897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59897 -408.03382 -408.03382 42.837008 -27.257364 107.57138 48.197005 -408.03382 0 59900 -408.03383 -408.03383 5.9777428 7.0682799 5.0307757 5.8341727 -408.03383 0 60000 -408.03384 -408.03384 -0.080894082 0.15874247 -0.83971427 0.43828955 -408.03384 0 60100 -408.03384 -408.03384 0.038291486 0.051816621 0.055416971 0.0076408674 -408.03384 0 60200 -408.03384 -408.03384 0.0044139157 0.020147424 -0.027735474 0.020829796 -408.03384 0 60300 -408.03384 -408.03384 -0.0010949567 -0.0032423317 -0.0037554824 0.0037129439 -408.03384 0 60400 -408.03384 -408.03384 -4.1493157e-07 1.8952839e-06 -1.930058e-06 -1.2100207e-06 -408.03384 0 60500 -408.03384 -408.03384 -7.0124338e-09 1.2076677e-08 -1.5629942e-08 -1.7484036e-08 -408.03384 0 60586 -408.03384 -408.03384 7.4104879e-09 1.4745043e-08 3.1341499e-09 4.3522712e-09 -408.03384 0 Loop time of 0.30717 on 1 procs for 689 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.033824244 -408.03384073 -408.03384073 Force two-norm initial, final = 0.104778 1.34724e-11 Force max component initial, final = 0.0921868 1.26372e-11 Final line search alpha, max atom move = 1 1.26372e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25441 | 0.25441 | 0.25441 | 0.0 | 82.82 Neigh | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.48 Comm | 0.012139 | 0.012139 | 0.012139 | 0.0 | 3.95 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.04 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.19 Other | | 0.03845 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 60586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60586 -408.02834 -408.02834 47.850054 -23.57734 113.48239 53.64511 -408.02834 0 60600 -408.02836 -408.02836 4.9812836 -1.7886817 8.2934007 8.4391318 -408.02836 0 60700 -408.02836 -408.02836 -0.35751545 -0.52091999 -0.30096434 -0.25066202 -408.02836 0 60800 -408.02836 -408.02836 0.051165994 0.086893743 0.029316923 0.037287315 -408.02836 0 60900 -408.02836 -408.02836 0.034778832 0.038319542 0.017448264 0.048568691 -408.02836 0 61000 -408.02836 -408.02836 -0.00057814967 -0.0079950471 0.006966304 -0.00070570595 -408.02836 0 61020 -408.02836 -408.02836 -0.00063343221 -0.0034271723 -0.00052200003 0.0020488757 -408.02836 0 Loop time of 0.186611 on 1 procs for 434 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.028341885 -408.028361104 -408.028361104 Force two-norm initial, final = 0.110702 3.46465e-06 Force max component initial, final = 0.0972553 2.93733e-06 Final line search alpha, max atom move = 1 2.93733e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1539 | 0.1539 | 0.1539 | 0.0 | 82.47 Neigh | 0.002012 | 0.002012 | 0.002012 | 0.0 | 1.08 Comm | 0.0073748 | 0.0073748 | 0.0073748 | 0.0 | 3.95 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.04 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.18 Other | | 0.02292 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 61020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61020 -408.02231 -408.02231 52.78868 -19.829556 119.29339 58.902209 -408.02231 0 61100 -408.02233 -408.02233 -0.13912153 -0.33586104 -1.7482973 1.6667938 -408.02233 0 61200 -408.02234 -408.02234 0.033933052 -0.13790974 -0.011600357 0.25130925 -408.02234 0 61300 -408.02234 -408.02234 -0.0025611053 -0.01467318 0.027871435 -0.020881571 -408.02234 0 61400 -408.02234 -408.02234 1.1393712e-07 1.6723476e-05 1.5948251e-05 -3.2329915e-05 -408.02234 0 61422 -408.02234 -408.02234 5.6931305e-06 8.748527e-06 6.4141683e-06 1.9166963e-06 -408.02234 0 Loop time of 0.189068 on 1 procs for 402 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.022313217 -408.022335324 -408.022335324 Force two-norm initial, final = 0.116678 9.61824e-09 Force max component initial, final = 0.102239 7.49838e-09 Final line search alpha, max atom move = 1 7.49838e-09 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15456 | 0.15456 | 0.15456 | 0.0 | 81.75 Neigh | 0.0025091 | 0.0025091 | 0.0025091 | 0.0 | 1.33 Comm | 0.0075753 | 0.0075753 | 0.0075753 | 0.0 | 4.01 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.04 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.16 Other | | 0.02405 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 61422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61422 -408.01575 -408.01575 57.738044 -16.040098 124.97208 64.282155 -408.01575 0 61500 -408.01577 -408.01577 -0.028225005 -0.3587735 0.39048727 -0.11638879 -408.01577 0 61600 -408.01577 -408.01577 -0.0078977855 -0.071820774 -0.22052279 0.2686502 -408.01577 0 61700 -408.01577 -408.01577 -0.0020600394 -0.0018799388 -0.0014345861 -0.0028655932 -408.01577 0 61792 -408.01577 -408.01577 4.3889609e-05 -1.7596063e-05 -0.00011283519 0.00026210008 -408.01577 0 Loop time of 0.163747 on 1 procs for 370 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.015747705 -408.015772908 -408.015772908 Force two-norm initial, final = 0.122774 4.90813e-07 Force max component initial, final = 0.107109 2.24643e-07 Final line search alpha, max atom move = 1 2.24643e-07 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13473 | 0.13473 | 0.13473 | 0.0 | 82.28 Neigh | 0.0020468 | 0.0020468 | 0.0020468 | 0.0 | 1.25 Comm | 0.0066099 | 0.0066099 | 0.0066099 | 0.0 | 4.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.18 Other | | 0.02002 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 61792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61792 -408.00866 -408.00866 62.664452 -12.222599 130.5209 69.695051 -408.00866 0 61800 -408.00868 -408.00868 -4.8131665 -3.8903504 -8.3708222 -2.178327 -408.00868 0 61900 -408.00868 -408.00868 0.038246997 0.078246043 0.14665932 -0.11016437 -408.00868 0 62000 -408.00868 -408.00868 0.0012127145 0.0023285878 -0.0011324277 0.0024419833 -408.00868 0 62043 -408.00868 -408.00868 -0.00048032625 -0.002845181 0.0017381382 -0.00033393595 -408.00868 0 Loop time of 0.111621 on 1 procs for 251 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.008656416 -408.008684898 -408.008684898 Force two-norm initial, final = 0.128941 2.8911e-06 Force max component initial, final = 0.111869 2.4388e-06 Final line search alpha, max atom move = 1 2.4388e-06 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091758 | 0.091758 | 0.091758 | 0.0 | 82.20 Neigh | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 1.17 Comm | 0.0044708 | 0.0044708 | 0.0044708 | 0.0 | 4.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.04 Modify | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.17 Other | | 0.01385 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 62043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62043 -408.00105 -408.00105 67.483228 -8.3943325 135.94678 74.897233 -408.00105 0 62100 -408.00108 -408.00108 -1.6446889 -0.67970832 -4.5037035 0.24934519 -408.00108 0 62200 -408.00108 -408.00108 -0.071770379 -0.085328661 -0.05135432 -0.078628156 -408.00108 0 62300 -408.00108 -408.00108 -0.00018118551 -7.2308853e-05 0.00017764405 -0.00064889172 -408.00108 0 62400 -408.00108 -408.00108 2.0420434e-05 4.8006418e-05 0.00014182737 -0.00012857248 -408.00108 0 62429 -408.00108 -408.00108 -7.0279002e-05 -6.5753047e-05 -7.0628944e-05 -7.4455014e-05 -408.00108 0 Loop time of 0.184966 on 1 procs for 386 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.001052099 -408.001084008 -408.001084008 Force two-norm initial, final = 0.135064 1.04573e-07 Force max component initial, final = 0.116525 6.382e-08 Final line search alpha, max atom move = 1 6.382e-08 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15057 | 0.15057 | 0.15057 | 0.0 | 81.40 Neigh | 0.0028551 | 0.0028551 | 0.0028551 | 0.0 | 1.54 Comm | 0.0074503 | 0.0074503 | 0.0074503 | 0.0 | 4.03 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.04 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.19 Other | | 0.02368 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 62429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62429 -407.99295 -407.99295 72.205271 -4.5364866 141.24911 79.903189 -407.99295 0 62500 -407.99298 -407.99298 0.86856769 -2.1252851 0.0010607614 4.7299274 -407.99298 0 62600 -407.99298 -407.99298 -0.70582545 -1.4339276 -0.61961993 -0.063928868 -407.99298 0 62700 -407.99298 -407.99298 0.0070679069 0.087223754 0.024674843 -0.090694876 -407.99298 0 62800 -407.99298 -407.99298 -0.0012189428 -0.0022657569 -0.0018324054 0.00044133382 -407.99298 0 62854 -407.99298 -407.99298 -1.3787805e-05 -3.4673378e-05 -2.8766421e-05 2.2076386e-05 -407.99298 0 Loop time of 0.180154 on 1 procs for 425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.99294915 -407.992984598 -407.992984598 Force two-norm initial, final = 0.141127 4.53033e-08 Force max component initial, final = 0.121075 2.97237e-08 Final line search alpha, max atom move = 1 2.97237e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14926 | 0.14926 | 0.14926 | 0.0 | 82.85 Neigh | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.56 Comm | 0.0074975 | 0.0074975 | 0.0074975 | 0.0 | 4.16 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.16 Other | | 0.02203 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 80.7586 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 : 62854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62854 -407.98436 -407.98436 76.838576 -0.64739596 146.43855 84.724572 -407.98436 0 62900 -407.9844 -407.9844 0.59445725 3.039736 -2.6989374 1.4425731 -407.9844 0 63000 -407.9844 -407.9844 -0.15864759 -0.16160166 0.2625467 -0.57688782 -407.9844 0 63100 -407.9844 -407.9844 0.0015856045 0.0042744172 0.012706896 -0.0122245 -407.9844 0 63200 -407.9844 -407.9844 0.00023623539 0.0015610377 0.00013356859 -0.00098590014 -407.9844 0 63300 -407.9844 -407.9844 -3.2473636e-08 3.7207121e-06 -4.6479541e-06 8.2982117e-07 -407.9844 0 63400 -407.9844 -407.9844 -7.523669e-10 2.5330627e-09 -5.6964448e-10 -4.2205189e-09 -407.9844 0 63469 -407.9844 -407.9844 -3.9440524e-10 1.7446779e-09 -2.7681212e-09 -1.5977238e-10 -407.9844 0 Loop time of 0.259162 on 1 procs for 615 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.984363472 -407.984402541 -407.984402541 Force two-norm initial, final = 0.147127 7.26203e-12 Force max component initial, final = 0.125529 2.37281e-12 Final line search alpha, max atom move = 1 2.37281e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21498 | 0.21498 | 0.21498 | 0.0 | 82.95 Neigh | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 0.59 Comm | 0.010231 | 0.010231 | 0.010231 | 0.0 | 3.95 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.04 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.18 Other | | 0.03184 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 63469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63469 -407.97531 -407.97531 81.39238 3.2851335 151.51821 89.373795 -407.97531 0 63500 -407.97535 -407.97535 -6.8164905 -15.23807 -4.2829823 -0.9284187 -407.97535 0 63600 -407.97536 -407.97536 -0.44265665 -0.46754426 -0.21529091 -0.64513479 -407.97536 0 63700 -407.97536 -407.97536 -0.00022399602 -0.00052750786 -0.00062727552 0.00048279533 -407.97536 0 63760 -407.97536 -407.97536 -0.0011988173 -0.0011040943 -0.00088334142 -0.0016090161 -407.97536 0 Loop time of 0.117689 on 1 procs for 291 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.975312389 -407.975355093 -407.975355093 Force two-norm initial, final = 0.153057 1.84439e-06 Force max component initial, final = 0.12989 1.37939e-06 Final line search alpha, max atom move = 1 1.37939e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095937 | 0.095937 | 0.095937 | 0.0 | 81.52 Neigh | 0.001508 | 0.001508 | 0.001508 | 0.0 | 1.28 Comm | 0.0049055 | 0.0049055 | 0.0049055 | 0.0 | 4.17 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.03 Modify | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.17 Other | | 0.01509 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 63760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63760 -407.96581 -407.96581 85.874166 7.2689123 156.49201 93.861579 -407.96581 0 63800 -407.96586 -407.96586 2.0249121 2.970245 2.7587543 0.34573703 -407.96586 0 63900 -407.96586 -407.96586 0.14295421 0.13782299 0.22767909 0.063360547 -407.96586 0 64000 -407.96586 -407.96586 -0.16210937 -0.1608927 -0.22144246 -0.10399295 -407.96586 0 64100 -407.96586 -407.96586 -0.0060362682 0.038756361 -0.0045733051 -0.05229186 -407.96586 0 64200 -407.96586 -407.96586 -3.2427185e-05 -0.00011707369 1.3595756e-05 6.1963776e-06 -407.96586 0 64227 -407.96586 -407.96586 4.5051213e-05 7.9841143e-05 6.2677495e-05 -7.3650004e-06 -407.96586 0 Loop time of 0.191011 on 1 procs for 467 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.965814527 -407.965861126 -407.965861126 Force two-norm initial, final = 0.158917 3.34902e-07 Force max component initial, final = 0.134161 7.74494e-08 Final line search alpha, max atom move = 1 7.74494e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15573 | 0.15573 | 0.15573 | 0.0 | 81.53 Neigh | 0.0025523 | 0.0025523 | 0.0025523 | 0.0 | 1.34 Comm | 0.007885 | 0.007885 | 0.007885 | 0.0 | 4.13 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.04 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.20 Other | | 0.02439 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 64227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64227 -407.95589 -407.95589 90.295398 11.315397 161.36663 98.204166 -407.95589 0 64300 -407.95594 -407.95594 0.39881379 0.46373697 0.37743951 0.3552649 -407.95594 0 64400 -407.95594 -407.95594 0.0097820764 -0.055494099 0.0042755689 0.080564759 -407.95594 0 64500 -407.95594 -407.95594 -0.00036625712 -0.00016889349 -0.00072964283 -0.00020023503 -407.95594 0 64600 -407.95594 -407.95594 5.1350811e-05 5.15869e-05 4.8245607e-05 5.4219927e-05 -407.95594 0 64700 -407.95594 -407.95594 6.2346528e-09 4.3213036e-09 6.2340526e-09 8.1486022e-09 -407.95594 0 64774 -407.95594 -407.95594 2.2925929e-09 1.0096195e-08 -7.2264406e-09 4.008024e-09 -407.95594 0 Loop time of 0.226423 on 1 procs for 547 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.955890187 -407.955940688 -407.955940688 Force two-norm initial, final = 0.164712 1.13718e-11 Force max component initial, final = 0.138348 8.6568e-12 Final line search alpha, max atom move = 1 8.6568e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18332 | 0.18332 | 0.18332 | 0.0 | 80.96 Neigh | 0.0030618 | 0.0030618 | 0.0030618 | 0.0 | 1.35 Comm | 0.0095723 | 0.0095723 | 0.0095723 | 0.0 | 4.23 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.20 Other | | 0.02994 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 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 : 64774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64774 -407.94556 -407.94556 94.660469 15.429113 166.14372 102.40858 -407.94556 0 64800 -407.94561 -407.94561 -5.6542828 0.30327447 -4.9498683 -12.316255 -407.94561 0 64900 -407.94562 -407.94562 0.03896851 -0.005824916 0.03762493 0.085105516 -407.94562 0 65000 -407.94562 -407.94562 -0.0075304209 -0.0045531072 -0.013933075 -0.0041050802 -407.94562 0 65100 -407.94562 -407.94562 -7.4433982e-05 -0.00060771551 0.00011132886 0.00027308471 -407.94562 0 65119 -407.94562 -407.94562 4.2679347e-05 -0.0004952532 0.00025697439 0.00036631686 -407.94562 0 Loop time of 0.144649 on 1 procs for 345 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.945560679 -407.945615175 -407.945615175 Force two-norm initial, final = 0.170442 5.80738e-07 Force max component initial, final = 0.142452 4.24672e-07 Final line search alpha, max atom move = 1 4.24672e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11507 | 0.11507 | 0.11507 | 0.0 | 79.55 Neigh | 0.0035319 | 0.0035319 | 0.0035319 | 0.0 | 2.44 Comm | 0.0060267 | 0.0060267 | 0.0060267 | 0.0 | 4.17 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.04 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.18 Other | | 0.01969 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 65119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65119 -407.93485 -407.93485 98.978505 19.618453 170.82869 106.48837 -407.93485 0 65200 -407.93491 -407.93491 -0.19164199 -0.03734421 -0.065274673 -0.47230708 -407.93491 0 65300 -407.93491 -407.93491 0.053583164 0.063619958 0.014985307 0.082144225 -407.93491 0 65399 -407.93491 -407.93491 -0.0020732707 0.0037165553 -0.004531001 -0.0054053663 -407.93491 0 Loop time of 0.116471 on 1 procs for 280 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.934848663 -407.934907251 -407.934907251 Force two-norm initial, final = 0.176113 6.88587e-06 Force max component initial, final = 0.146478 4.63508e-06 Final line search alpha, max atom move = 1 4.63508e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091827 | 0.091827 | 0.091827 | 0.0 | 78.84 Neigh | 0.0046318 | 0.0046318 | 0.0046318 | 0.0 | 3.98 Comm | 0.0049944 | 0.0049944 | 0.0049944 | 0.0 | 4.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.02 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.17 Other | | 0.01479 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 65399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65399 -407.92378 -407.92378 103.2548 23.895736 175.42009 110.44856 -407.92378 0 65400 -407.92378 -407.92378 -37.449795 -86.260433 14.931625 -41.020576 -407.92378 0 65500 -407.92384 -407.92384 -0.55566325 -0.56039294 -0.3481799 -0.75841689 -407.92384 0 65600 -407.92384 -407.92384 0.075403058 0.12232506 -0.091139493 0.1950236 -407.92384 0 65700 -407.92384 -407.92384 0.095795067 0.26436182 -0.062698676 0.08572206 -407.92384 0 65800 -407.92384 -407.92384 -9.4784974e-05 0.0024668026 -0.0014340754 -0.0013170822 -407.92384 0 65900 -407.92384 -407.92384 -6.9405294e-07 8.7950518e-06 -8.4570118e-06 -2.4201988e-06 -407.92384 0 66000 -407.92384 -407.92384 1.9365325e-08 -7.3159297e-08 1.4328152e-07 -1.2026247e-08 -407.92384 0 66059 -407.92384 -407.92384 8.4389706e-09 1.8069529e-08 -1.0991951e-09 8.3465781e-09 -407.92384 0 Loop time of 0.26658 on 1 procs for 660 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.923778039 -407.923840826 -407.923840826 Force two-norm initial, final = 0.181727 1.84525e-11 Force max component initial, final = 0.150425 1.54963e-11 Final line search alpha, max atom move = 1 1.54963e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21581 | 0.21581 | 0.21581 | 0.0 | 80.96 Neigh | 0.003649 | 0.003649 | 0.003649 | 0.0 | 1.37 Comm | 0.011436 | 0.011436 | 0.011436 | 0.0 | 4.29 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.04 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.19 Other | | 0.03507 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 66059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66059 -407.91237 -407.91237 107.50311 28.25528 179.93605 114.31799 -407.91237 0 66100 -407.91244 -407.91244 -5.6509381 -9.8954021 4.5941258 -11.651538 -407.91244 0 66200 -407.91244 -407.91244 0.085664938 0.082942913 0.077483069 0.096568833 -407.91244 0 66300 -407.91244 -407.91244 9.6846595e-05 -0.00021102083 0.00023899401 0.00026256661 -407.91244 0 66400 -407.91244 -407.91244 1.5531969e-06 -3.2710004e-07 -9.3404125e-06 1.4327103e-05 -407.91244 0 66442 -407.91244 -407.91244 -3.272588e-07 -1.450116e-07 -5.7401768e-07 -2.6274714e-07 -407.91244 0 Loop time of 0.159752 on 1 procs for 383 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.912373937 -407.912441041 -407.912441041 Force two-norm initial, final = 0.187307 5.83489e-10 Force max component initial, final = 0.154307 4.92254e-10 Final line search alpha, max atom move = 1 4.92254e-10 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12747 | 0.12747 | 0.12747 | 0.0 | 79.79 Neigh | 0.0050724 | 0.0050724 | 0.0050724 | 0.0 | 3.18 Comm | 0.0068679 | 0.0068679 | 0.0068679 | 0.0 | 4.30 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.19 Other | | 0.01998 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 66442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66442 -407.90066 -407.90066 111.72447 32.715399 184.36634 118.09167 -407.90066 0 66500 -407.90073 -407.90073 -0.47617157 -4.7649723 1.2051168 2.1313407 -407.90073 0 66600 -407.90073 -407.90073 0.035988251 0.4841797 0.042810666 -0.41902562 -407.90073 0 66700 -407.90073 -407.90073 0.041370858 0.03208001 0.027174992 0.064857571 -407.90073 0 66800 -407.90073 -407.90073 0.015627392 0.02258858 0.01331694 0.010976655 -407.90073 0 66900 -407.90073 -407.90073 -7.6578361e-07 -1.8587137e-05 -4.0943086e-06 2.0384095e-05 -407.90073 0 66915 -407.90073 -407.90073 1.0303097e-08 7.4135028e-07 -1.3581983e-06 6.4775729e-07 -407.90073 0 Loop time of 0.193023 on 1 procs for 473 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.900662701 -407.900734258 -407.900734258 Force two-norm initial, final = 0.192846 1.61166e-09 Force max component initial, final = 0.158118 1.16482e-09 Final line search alpha, max atom move = 1 1.16482e-09 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15571 | 0.15571 | 0.15571 | 0.0 | 80.67 Neigh | 0.0035923 | 0.0035923 | 0.0035923 | 0.0 | 1.86 Comm | 0.0082338 | 0.0082338 | 0.0082338 | 0.0 | 4.27 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.18 Other | | 0.02505 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 66915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66915 -407.88867 -407.88867 115.92819 37.278882 188.71896 121.78674 -407.88867 0 67000 -407.88875 -407.88875 -6.0133405 -12.873092 -1.7617599 -3.4051695 -407.88875 0 67100 -407.88875 -407.88875 0.02654613 0.014693511 0.078435739 -0.013490858 -407.88875 0 67200 -407.88875 -407.88875 0.01871817 0.014852028 0.015019728 0.026282754 -407.88875 0 67300 -407.88875 -407.88875 0.0005447204 0.00085006349 0.00073690923 4.7188465e-05 -407.88875 0 67400 -407.88875 -407.88875 6.0232975e-05 2.105612e-05 7.8653294e-05 8.098951e-05 -407.88875 0 67500 -407.88875 -407.88875 2.5130044e-06 1.2640375e-05 -1.1967845e-05 6.8664829e-06 -407.88875 0 67600 -407.88875 -407.88875 2.4979611e-06 2.7829511e-06 1.3981345e-06 3.3127976e-06 -407.88875 0 67640 -407.88875 -407.88875 -5.3387508e-08 -5.0894738e-07 -2.5090965e-07 5.9969451e-07 -407.88875 0 Loop time of 0.30235 on 1 procs for 725 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.888671909 -407.888748072 -407.888748072 Force two-norm initial, final = 0.198357 7.22726e-10 Force max component initial, final = 0.161863 5.14383e-10 Final line search alpha, max atom move = 1 5.14383e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24435 | 0.24435 | 0.24435 | 0.0 | 80.82 Neigh | 0.0040448 | 0.0040448 | 0.0040448 | 0.0 | 1.34 Comm | 0.013204 | 0.013204 | 0.013204 | 0.0 | 4.37 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.18 Other | | 0.0401 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 67640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67640 -407.87643 -407.87643 120.12144 41.952094 192.99722 125.41502 -407.87643 0 67700 -407.87651 -407.87651 10.399025 11.717813 3.3283722 16.150889 -407.87651 0 67800 -407.87651 -407.87651 -0.66309705 -0.88324654 -0.85565683 -0.2503878 -407.87651 0 67892 -407.87651 -407.87651 -0.0023332402 -0.010707582 0.0075238938 -0.0038160324 -407.87651 0 Loop time of 0.105448 on 1 procs for 252 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.876430378 -407.876511326 -407.876511326 Force two-norm initial, final = 0.203849 1.2236e-05 Force max component initial, final = 0.165545 9.18547e-06 Final line search alpha, max atom move = 1 9.18547e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084477 | 0.084477 | 0.084477 | 0.0 | 80.11 Neigh | 0.0026393 | 0.0026393 | 0.0026393 | 0.0 | 2.50 Comm | 0.0044737 | 0.0044737 | 0.0044737 | 0.0 | 4.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.17 Other | | 0.01365 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 67892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67892 -407.86397 -407.86397 124.309 46.730565 197.21176 128.98469 -407.86397 0 67900 -407.86404 -407.86404 3.355392 1.0815076 -1.6189472 10.603616 -407.86404 0 68000 -407.86405 -407.86405 -0.13671367 -0.15698882 0.43789333 -0.69104554 -407.86405 0 68100 -407.86405 -407.86405 -0.10749689 0.054081307 -0.46422116 0.087649178 -407.86405 0 68200 -407.86405 -407.86405 0.085193188 0.11922573 0.069154102 0.06719973 -407.86405 0 68300 -407.86405 -407.86405 -0.010886294 -0.018510892 -0.0026864654 -0.011461525 -407.86405 0 68346 -407.86405 -407.86405 -6.9603907e-05 -0.00029139952 8.7411585e-06 7.3846642e-05 -407.86405 0 Loop time of 0.190806 on 1 procs for 454 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.863968204 -407.86405414 -407.86405414 Force two-norm initial, final = 0.209335 6.87003e-07 Force max component initial, final = 0.169173 2.49996e-07 Final line search alpha, max atom move = 1 2.49996e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1521 | 0.1521 | 0.1521 | 0.0 | 79.72 Neigh | 0.0052218 | 0.0052218 | 0.0052218 | 0.0 | 2.74 Comm | 0.0081999 | 0.0081999 | 0.0081999 | 0.0 | 4.30 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.04 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.20 Other | | 0.02482 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68346 -407.85132 -407.85132 127.22731 50.291406 199.89937 131.49116 -407.85132 0 68400 -407.85141 -407.85141 -6.6239419 6.7989889 -5.7767061 -20.894109 -407.85141 0 68500 -407.85141 -407.85141 0.20633883 0.62971759 0.56244904 -0.57315014 -407.85141 0 68600 -407.85141 -407.85141 -0.039191611 0.14217774 0.36016448 -0.61991705 -407.85141 0 68700 -407.85141 -407.85141 0.0033809172 0.0026055459 0.0028957737 0.0046414321 -407.85141 0 68800 -407.85141 -407.85141 4.0659817e-05 0.0013247805 -0.000424582 -0.00077821901 -407.85141 0 Loop time of 0.195432 on 1 procs for 454 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.851318031 -407.851408219 -407.851408219 Force two-norm initial, final = 0.213063 1.37322e-06 Force max component initial, final = 0.171493 1.13665e-06 Final line search alpha, max atom move = 1 1.13665e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15513 | 0.15513 | 0.15513 | 0.0 | 79.38 Neigh | 0.005373 | 0.005373 | 0.005373 | 0.0 | 2.75 Comm | 0.0083735 | 0.0083735 | 0.0083735 | 0.0 | 4.28 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.18 Other | | 0.02613 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 68800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68800 -407.83853 -407.83853 125.46739 49.047408 197.20407 130.15069 -407.83853 0 68900 -407.83862 -407.83862 -1.6701011 0.22935535 -2.3790035 -2.8606551 -407.83862 0 69000 -407.83862 -407.83862 -0.064163526 -0.0024747596 -0.096981471 -0.093034348 -407.83862 0 69100 -407.83862 -407.83862 -0.024175356 -0.067359189 -0.023285716 0.018118838 -407.83862 0 69200 -407.83862 -407.83862 -0.029197384 -0.032770501 -0.04465067 -0.010170981 -407.83862 0 69300 -407.83862 -407.83862 -1.4992413e-06 -2.8919992e-05 2.5953043e-05 -1.5307754e-06 -407.83862 0 69400 -407.83862 -407.83862 2.8497678e-06 3.4594029e-06 2.2557093e-06 2.8341913e-06 -407.83862 0 69500 -407.83862 -407.83862 1.3858264e-08 1.4547633e-08 9.3464167e-09 1.7680743e-08 -407.83862 0 69539 -407.83862 -407.83862 -3.0220709e-09 -5.4046819e-09 -2.2998736e-09 -1.3616571e-09 -407.83862 0 Loop time of 0.309706 on 1 procs for 739 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.838526724 -407.838616125 -407.838616125 Force two-norm initial, final = 0.210308 9.31718e-12 Force max component initial, final = 0.169195 4.63755e-12 Final line search alpha, max atom move = 1 4.63755e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25106 | 0.25106 | 0.25106 | 0.0 | 81.06 Neigh | 0.0035663 | 0.0035663 | 0.0035663 | 0.0 | 1.15 Comm | 0.013251 | 0.013251 | 0.013251 | 0.0 | 4.28 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.04 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.19 Other | | 0.04112 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 69539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69539 -407.82565 -407.82565 122.88089 47.171898 193.43733 128.03345 -407.82565 0 69600 -407.82573 -407.82573 0.3128803 -1.0298068 -0.93783445 2.9062822 -407.82573 0 69700 -407.82573 -407.82573 -0.063277943 -0.12424629 -0.11792316 0.052335629 -407.82573 0 69800 -407.82573 -407.82573 0.017366599 0.0074250144 0.040845848 0.0038289343 -407.82573 0 69900 -407.82573 -407.82573 -2.064607e-05 0.00049385081 -0.00065270648 9.6917455e-05 -407.82573 0 69930 -407.82573 -407.82573 -0.00092093019 0.0017471278 -0.0038379201 -0.00067199825 -407.82573 0 Loop time of 0.176229 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.825645619 -407.82573329 -407.82573329 Force two-norm initial, final = 0.206324 3.67517e-06 Force max component initial, final = 0.165978 3.29312e-06 Final line search alpha, max atom move = 1 3.29312e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14004 | 0.14004 | 0.14004 | 0.0 | 79.46 Neigh | 0.005132 | 0.005132 | 0.005132 | 0.0 | 2.91 Comm | 0.0075271 | 0.0075271 | 0.0075271 | 0.0 | 4.27 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.04 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.18 Other | | 0.02315 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 69930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69930 -407.81273 -407.81273 120.4226 45.687016 189.67142 125.90936 -407.81273 0 70000 -407.81282 -407.81282 -7.1490821 -1.2000723 -7.8113568 -12.435817 -407.81282 0 70100 -407.81282 -407.81282 -0.00013657004 0.051849252 -0.031495049 -0.020763913 -407.81282 0 70197 -407.81282 -407.81282 8.5196802e-05 0.0010548593 0.00039647013 -0.001195739 -407.81282 0 Loop time of 0.188436 on 1 procs for 267 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.812730082 -407.812816217 -407.812816217 Force two-norm initial, final = 0.202417 1.73823e-06 Force max component initial, final = 0.16276 1.02615e-06 Final line search alpha, max atom move = 1 1.02615e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15619 | 0.15619 | 0.15619 | 0.0 | 82.88 Neigh | 0.0068769 | 0.0068769 | 0.0068769 | 0.0 | 3.65 Comm | 0.0061662 | 0.0061662 | 0.0061662 | 0.0 | 3.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.15 Other | | 0.01889 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 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 : 70197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70197 -407.79984 -407.79984 118.09679 44.584962 185.91884 123.78658 -407.79984 0 70200 -407.79985 -407.79985 32.617379 35.879267 26.327325 35.645544 -407.79985 0 70300 -407.79992 -407.79992 6.0166968 4.87175 3.4764455 9.701895 -407.79992 0 70400 -407.79992 -407.79992 0.55629852 0.69735634 0.29113686 0.68040236 -407.79992 0 70500 -407.79992 -407.79992 -0.085482032 -0.091102508 -0.3971187 0.23177511 -407.79992 0 70600 -407.79992 -407.79992 -0.0085116716 0.021178223 -0.075887323 0.029174085 -407.79992 0 70700 -407.79992 -407.79992 -5.6430718e-05 -0.00011083719 -3.0490204e-05 -2.7964764e-05 -407.79992 0 70760 -407.79992 -407.79992 -3.469089e-06 -3.162548e-06 -4.3836375e-06 -2.8610816e-06 -407.79992 0 Loop time of 0.246906 on 1 procs for 563 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.799836886 -407.7999217 -407.7999217 Force two-norm initial, final = 0.198596 1.01496e-08 Force max component initial, final = 0.159554 3.76202e-09 Final line search alpha, max atom move = 1 3.76202e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.194 | 0.194 | 0.194 | 0.0 | 78.57 Neigh | 0.0093298 | 0.0093298 | 0.0093298 | 0.0 | 3.78 Comm | 0.01081 | 0.01081 | 0.01081 | 0.0 | 4.38 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.03 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.18 Other | | 0.03224 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9388 ave 9388 max 9388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9388 Ave neighs/atom = 80.931 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70760 -407.78702 -407.78702 115.90139 43.865091 182.16632 121.67275 -407.78702 0 70800 -407.7871 -407.7871 -3.3944191 -6.2161959 -3.7367273 -0.23033432 -407.7871 0 70900 -407.78711 -407.78711 -0.56115816 -0.24096274 -0.44021147 -1.0023003 -407.78711 0 71000 -407.78711 -407.78711 -0.22475908 -0.14100173 -0.17488773 -0.35838777 -407.78711 0 71100 -407.78711 -407.78711 -0.2348015 -0.35981146 -0.25801453 -0.086578501 -407.78711 0 71200 -407.78711 -407.78711 0.034601014 0.041176878 0.025076532 0.037549634 -407.78711 0 71300 -407.78711 -407.78711 -0.0011886873 -0.0012157382 0.00076224719 -0.0031125708 -407.78711 0 71337 -407.78711 -407.78711 -0.00058144736 0.00020964847 0.0022415952 -0.0041955857 -407.78711 0 Loop time of 0.241631 on 1 procs for 577 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.787023144 -407.78710687 -407.78710687 Force two-norm initial, final = 0.194856 4.54437e-06 Force max component initial, final = 0.156347 3.60115e-06 Final line search alpha, max atom move = 1 3.60115e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19555 | 0.19555 | 0.19555 | 0.0 | 80.93 Neigh | 0.0040739 | 0.0040739 | 0.0040739 | 0.0 | 1.69 Comm | 0.010153 | 0.010153 | 0.010153 | 0.0 | 4.20 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.19 Other | | 0.03132 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 71337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71337 -407.77435 -407.77435 113.83776 43.526254 178.4203 119.56672 -407.77435 0 71400 -407.77443 -407.77443 0.98698006 -5.8584018 6.4528548 2.3664871 -407.77443 0 71500 -407.77443 -407.77443 0.49549846 0.28077455 1.0685756 0.13714522 -407.77443 0 71600 -407.77443 -407.77443 -0.0001019954 0.00070945999 -0.0026606021 0.0016451559 -407.77443 0 71700 -407.77443 -407.77443 3.7396722e-07 1.1757449e-05 -1.2359915e-05 1.724368e-06 -407.77443 0 71800 -407.77443 -407.77443 -1.6034741e-08 -1.6824241e-08 -2.3922289e-08 -7.3576915e-09 -407.77443 0 71900 -407.77443 -407.77443 1.6595429e-08 2.6007035e-08 1.0874362e-08 1.290489e-08 -407.77443 0 72000 -407.77443 -407.77443 6.8292031e-09 1.1869463e-08 8.9732067e-09 -3.5506003e-10 -407.77443 0 72089 -407.77443 -407.77443 -5.8335511e-09 -4.1446587e-09 -1.0660765e-08 -2.6952293e-09 -407.77443 0 Loop time of 0.312361 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.774346343 -407.774429248 -407.774429248 Force two-norm initial, final = 0.1912 1.02721e-11 Force max component initial, final = 0.153145 9.15062e-12 Final line search alpha, max atom move = 1 9.15062e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25229 | 0.25229 | 0.25229 | 0.0 | 80.77 Neigh | 0.0046241 | 0.0046241 | 0.0046241 | 0.0 | 1.48 Comm | 0.013473 | 0.013473 | 0.013473 | 0.0 | 4.31 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.18 Other | | 0.04129 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 72089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72089 -407.76187 -407.76187 110.16831 41.714826 172.70361 116.08648 -407.76187 0 72100 -407.76193 -407.76193 21.107144 18.497915 24.497277 20.32624 -407.76193 0 72200 -407.76195 -407.76195 -1.5206034 -1.4060841 -1.3435395 -1.8121866 -407.76195 0 72300 -407.76195 -407.76195 0.1286141 -0.30078163 0.63141077 0.055213148 -407.76195 0 72400 -407.76195 -407.76195 0.051114566 -0.13158907 0.21544656 0.069486209 -407.76195 0 72500 -407.76195 -407.76195 -0.0026320613 0.0066690073 -0.0047288973 -0.0098362938 -407.76195 0 72600 -407.76195 -407.76195 0.0025582617 0.0021097396 0.0049212781 0.00064376722 -407.76195 0 72700 -407.76195 -407.76195 -2.4646648e-05 -5.036089e-05 -0.00011040611 8.6827056e-05 -407.76195 0 72800 -407.76195 -407.76195 5.6516707e-09 -8.5600145e-08 6.1444155e-08 4.1111001e-08 -407.76195 0 72857 -407.76195 -407.76195 -1.8608061e-07 -2.7019643e-07 -2.0996342e-07 -7.8081987e-08 -407.76195 0 Loop time of 0.309706 on 1 procs for 768 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.761866421 -407.761947342 -407.761947342 Force two-norm initial, final = 0.185241 3.038e-10 Force max component initial, final = 0.148251 2.31962e-10 Final line search alpha, max atom move = 1 2.31962e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25053 | 0.25053 | 0.25053 | 0.0 | 80.89 Neigh | 0.0050752 | 0.0050752 | 0.0050752 | 0.0 | 1.64 Comm | 0.013103 | 0.013103 | 0.013103 | 0.0 | 4.23 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.04 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.18 Other | | 0.04034 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 72857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72857 -407.74966 -407.74966 102.0982 35.534517 161.82856 108.93154 -407.74966 0 72900 -407.74973 -407.74973 13.623001 4.5794333 19.239388 17.050182 -407.74973 0 73000 -407.74973 -407.74973 0.0093087175 -0.046290333 0.073655131 0.00056135472 -407.74973 0 73100 -407.74973 -407.74973 -0.0021773308 0.0054137341 -0.0040825629 -0.0078631637 -407.74973 0 73200 -407.74973 -407.74973 -0.0052197006 -0.0052757562 -0.015640995 0.0052576499 -407.74973 0 73300 -407.74973 -407.74973 1.7886397e-06 5.481706e-08 1.2937579e-06 4.0173441e-06 -407.74973 0 73400 -407.74973 -407.74973 4.327086e-08 9.6145266e-08 -8.5351914e-08 1.1901923e-07 -407.74973 0 73491 -407.74973 -407.74973 -4.9364639e-10 -2.1380644e-09 -1.2954596e-09 1.9525848e-09 -407.74973 0 Loop time of 0.257382 on 1 procs for 634 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.74965726 -407.749731267 -407.749731267 Force two-norm initial, final = 0.173123 3.51866e-12 Force max component initial, final = 0.138927 1.83567e-12 Final line search alpha, max atom move = 1 1.83567e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20649 | 0.20649 | 0.20649 | 0.0 | 80.23 Neigh | 0.0061622 | 0.0061622 | 0.0061622 | 0.0 | 2.39 Comm | 0.011024 | 0.011024 | 0.011024 | 0.0 | 4.28 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.04 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.19 Other | | 0.03313 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73491 -407.73779 -407.73779 93.641739 29.308937 150.30846 101.30782 -407.73779 0 73500 -407.73785 -407.73785 -0.6891986 -13.897996 -5.0816507 16.91205 -407.73785 0 73600 -407.73786 -407.73786 -0.27563845 -0.20753678 -0.44082129 -0.17855728 -407.73786 0 73700 -407.73786 -407.73786 0.20696633 0.17224756 0.47082849 -0.02217707 -407.73786 0 73800 -407.73786 -407.73786 -0.0061153856 -0.15300174 -0.073361232 0.20801681 -407.73786 0 73900 -407.73786 -407.73786 -0.060194896 -0.039493497 -0.084978847 -0.056112343 -407.73786 0 74000 -407.73786 -407.73786 -0.00023910708 -0.00059363015 0.00025956369 -0.00038325479 -407.73786 0 74014 -407.73786 -407.73786 -1.5062396e-06 -2.3297924e-06 -2.8266424e-06 6.3771615e-07 -407.73786 0 Loop time of 0.216112 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.737794937 -407.737861528 -407.737861528 Force two-norm initial, final = 0.160366 1.78556e-08 Force max component initial, final = 0.129048 3.76313e-09 Final line search alpha, max atom move = 1 3.76313e-09 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17301 | 0.17301 | 0.17301 | 0.0 | 80.06 Neigh | 0.0052412 | 0.0052412 | 0.0052412 | 0.0 | 2.43 Comm | 0.0092721 | 0.0092721 | 0.0092721 | 0.0 | 4.29 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.05 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.17 Other | | 0.02812 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 74014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74014 -407.72636 -407.72636 85.409206 23.683463 138.83524 93.708911 -407.72636 0 74100 -407.72642 -407.72642 1.0701648 0.9018453 0.32659511 1.9820539 -407.72642 0 74200 -407.72642 -407.72642 -0.015242716 0.058918291 0.29260002 -0.39724646 -407.72642 0 74241 -407.72642 -407.72642 0.11177811 0.094704237 0.040054987 0.20057511 -407.72642 0 Loop time of 0.10421 on 1 procs for 227 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.726359158 -407.726418564 -407.726418564 Force two-norm initial, final = 0.147797 0.000227463 Force max component initial, final = 0.119207 0.000172226 Final line search alpha, max atom move = 1 0.000172226 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080521 | 0.080521 | 0.080521 | 0.0 | 77.27 Neigh | 0.0055826 | 0.0055826 | 0.0055826 | 0.0 | 5.36 Comm | 0.0046108 | 0.0046108 | 0.0046108 | 0.0 | 4.42 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.03 Modify | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.19 Other | | 0.01327 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 74241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74241 -407.71543 -407.71543 77.506146 18.743585 127.44348 86.331375 -407.71543 0 74300 -407.71548 -407.71548 2.0054197 2.3085572 2.0431954 1.6645063 -407.71548 0 74400 -407.71548 -407.71548 0.48122294 -0.0061386504 0.59599703 0.85381044 -407.71548 0 74500 -407.71548 -407.71548 -0.54734735 -1.6042162 0.12646292 -0.16428874 -407.71548 0 74600 -407.71548 -407.71548 0.023070321 -0.027642938 0.05088407 0.045969832 -407.71548 0 74700 -407.71548 -407.71548 0.0040084263 -0.0062744177 0.0078682782 0.010431419 -407.71548 0 74800 -407.71548 -407.71548 0.00032257123 0.0011373467 0.00080995834 -0.00097959139 -407.71548 0 74900 -407.71548 -407.71548 1.8678627e-05 6.0711134e-05 -4.3182696e-06 -3.56983e-07 -407.71548 0 75000 -407.71548 -407.71548 3.1999424e-07 1.5004726e-06 -2.2867948e-07 -3.1181044e-07 -407.71548 0 75100 -407.71548 -407.71548 5.4264169e-09 4.0894988e-09 2.0182299e-08 -7.9925469e-09 -407.71548 0 75200 -407.71548 -407.71548 1.0281319e-09 -2.0708164e-10 4.5529195e-09 -1.2614422e-09 -407.71548 0 75225 -407.71548 -407.71548 1.1563694e-09 1.9169677e-10 3.1332128e-10 2.9640903e-09 -407.71548 0 Loop time of 0.404465 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.715430166 -407.7154824 -407.7154824 Force two-norm initial, final = 0.13552 2.73433e-12 Force max component initial, final = 0.109434 2.54533e-12 Final line search alpha, max atom move = 1 2.54533e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32673 | 0.32673 | 0.32673 | 0.0 | 80.78 Neigh | 0.0048995 | 0.0048995 | 0.0048995 | 0.0 | 1.21 Comm | 0.017378 | 0.017378 | 0.017378 | 0.0 | 4.30 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.04 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.18 Other | | 0.05457 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 75225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75225 -407.70509 -407.70509 69.574846 14.173109 115.9915 78.559928 -407.70509 0 75300 -407.70513 -407.70513 -1.3870858 -2.5501891 -0.73096147 -0.88010677 -407.70513 0 75400 -407.70513 -407.70513 -0.1084005 -0.33897794 -0.023008494 0.036784923 -407.70513 0 75500 -407.70513 -407.70513 -0.16630304 -0.17687677 0.002040121 -0.32407247 -407.70513 0 75526 -407.70513 -407.70513 -0.049857675 -0.067395654 0.0038913739 -0.086068744 -407.70513 0 Loop time of 0.13649 on 1 procs for 301 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.705086849 -407.705132659 -407.705132659 Force two-norm initial, final = 0.123116 0.000103175 Force max component initial, final = 0.0996069 7.39141e-05 Final line search alpha, max atom move = 1 7.39141e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10791 | 0.10791 | 0.10791 | 0.0 | 79.06 Neigh | 0.0040638 | 0.0040638 | 0.0040638 | 0.0 | 2.98 Comm | 0.0058801 | 0.0058801 | 0.0058801 | 0.0 | 4.31 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.05 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.20 Other | | 0.01831 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 75526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75526 -407.69541 -407.69541 61.889704 10.183359 104.58787 70.897878 -407.69541 0 75600 -407.69545 -407.69545 -0.20856678 -1.2262621 -0.007254038 0.60781582 -407.69545 0 75700 -407.69545 -407.69545 0.34273217 0.40999051 0.5166522 0.10155381 -407.69545 0 75800 -407.69545 -407.69545 0.36071238 0.43750539 0.24659445 0.39803732 -407.69545 0 75900 -407.69545 -407.69545 -0.0092128838 -0.14328659 -0.10409343 0.21974138 -407.69545 0 76000 -407.69545 -407.69545 -0.00080098969 0.00072162793 -0.001554107 -0.00157049 -407.69545 0 76100 -407.69545 -407.69545 -2.6200052e-05 -5.0188676e-05 -0.00018327518 0.0001548637 -407.69545 0 76200 -407.69545 -407.69545 6.728897e-06 8.5517382e-06 4.7662213e-06 6.8687316e-06 -407.69545 0 76300 -407.69545 -407.69545 2.1284108e-09 1.8355835e-08 -3.4367585e-09 -8.5338447e-09 -407.69545 0 76383 -407.69545 -407.69545 -1.0041523e-08 -7.7362857e-09 -8.1321051e-09 -1.4256177e-08 -407.69545 0 Loop time of 0.39105 on 1 procs for 857 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.6954093 -407.695448727 -407.695448727 Force two-norm initial, final = 0.110895 1.6749e-11 Force max component initial, final = 0.08982 1.22437e-11 Final line search alpha, max atom move = 1 1.22437e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31688 | 0.31688 | 0.31688 | 0.0 | 81.03 Neigh | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.40 Comm | 0.016713 | 0.016713 | 0.016713 | 0.0 | 4.27 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.04 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.20 Other | | 0.05497 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 76383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76383 -407.68648 -407.68648 54.490101 6.8650072 93.199018 63.406278 -407.68648 0 76400 -407.6865 -407.6865 3.7897002 17.379282 -16.732129 10.721948 -407.6865 0 76500 -407.68651 -407.68651 -0.28711494 -0.40707368 0.22899223 -0.68326336 -407.68651 0 76600 -407.68651 -407.68651 0.12702592 0.28497849 -0.29318876 0.38928802 -407.68651 0 76700 -407.68651 -407.68651 0.062996007 0.041977601 0.080585311 0.066425109 -407.68651 0 76800 -407.68651 -407.68651 -2.1796771e-05 -0.012144139 0.010910448 0.0011683004 -407.68651 0 76817 -407.68651 -407.68651 -0.00021479334 0.0010845271 -0.0027124327 0.00098352558 -407.68651 0 Loop time of 0.182035 on 1 procs for 434 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.686476408 -407.686509792 -407.686509792 Force two-norm initial, final = 0.0988577 3.49842e-06 Force max component initial, final = 0.0800442 2.3296e-06 Final line search alpha, max atom move = 1 2.3296e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14314 | 0.14314 | 0.14314 | 0.0 | 78.63 Neigh | 0.0067604 | 0.0067604 | 0.0067604 | 0.0 | 3.71 Comm | 0.0080299 | 0.0080299 | 0.0080299 | 0.0 | 4.41 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.05 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.18 Other | | 0.02369 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76817 -407.67837 -407.67837 47.18069 3.9832845 81.771747 55.78704 -407.67837 0 76900 -407.67839 -407.67839 0.48126111 0.75768301 0.35061995 0.33548037 -407.67839 0 77000 -407.6784 -407.6784 -0.16429042 -0.2782315 -0.069566815 -0.14507293 -407.6784 0 77100 -407.6784 -407.6784 -0.075015983 -0.044419978 -0.12203753 -0.058590442 -407.6784 0 77200 -407.6784 -407.6784 -0.13983244 -0.37275056 -0.19861417 0.15186739 -407.6784 0 77249 -407.6784 -407.6784 0.037385035 0.062952803 0.032260435 0.016941868 -407.6784 0 Loop time of 0.172035 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.678367353 -407.678395059 -407.678395059 Force two-norm initial, final = 0.0868008 7.21047e-05 Force max component initial, final = 0.0702338 5.40734e-05 Final line search alpha, max atom move = 1 5.40734e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13827 | 0.13827 | 0.13827 | 0.0 | 80.37 Neigh | 0.003505 | 0.003505 | 0.003505 | 0.0 | 2.04 Comm | 0.007494 | 0.007494 | 0.007494 | 0.0 | 4.36 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.17 Other | | 0.02242 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 77249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77249 -407.67116 -407.67116 40.022494 1.6362538 70.315974 48.115254 -407.67116 0 77300 -407.67118 -407.67118 -0.80225544 -0.55517888 -1.5310315 -0.3205559 -407.67118 0 77400 -407.67118 -407.67118 0.79188393 0.21479871 0.95996867 1.2008844 -407.67118 0 77500 -407.67118 -407.67118 -0.10337378 -0.21673558 -0.15473905 0.0613533 -407.67118 0 77600 -407.67118 -407.67118 -0.049494072 0.0095464107 -0.015631143 -0.14239748 -407.67118 0 77665 -407.67118 -407.67118 -0.0083994775 0.01671164 -0.02479323 -0.017116843 -407.67118 0 Loop time of 0.164203 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.671161379 -407.671183943 -407.671183943 Force two-norm initial, final = 0.0747642 2.97246e-05 Force max component initial, final = 0.0603975 2.12962e-05 Final line search alpha, max atom move = 1 2.12962e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13311 | 0.13311 | 0.13311 | 0.0 | 81.06 Neigh | 0.0020008 | 0.0020008 | 0.0020008 | 0.0 | 1.22 Comm | 0.0070312 | 0.0070312 | 0.0070312 | 0.0 | 4.28 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.19 Other | | 0.02169 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9384 Ave neighs/atom = 80.8966 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 : 77665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77665 -407.66494 -407.66494 32.871859 -0.36473673 58.678531 40.301782 -407.66494 0 77700 -407.66496 -407.66496 -1.9004867 -2.0646803 -1.3356074 -2.3011723 -407.66496 0 77800 -407.66496 -407.66496 -0.054157987 -0.038229172 -0.15815169 0.033906904 -407.66496 0 77900 -407.66496 -407.66496 -0.015238696 0.099996337 -0.024352282 -0.12136014 -407.66496 0 78000 -407.66496 -407.66496 0.043355502 0.044185037 0.051250007 0.034631461 -407.66496 0 78100 -407.66496 -407.66496 -4.7603586e-05 -0.014176635 0.010591013 0.0034428103 -407.66496 0 78148 -407.66496 -407.66496 -2.5290431e-06 5.658907e-06 -3.4792856e-05 2.154682e-05 -407.66496 0 Loop time of 0.193399 on 1 procs for 483 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.664938524 -407.664956366 -407.664956366 Force two-norm initial, final = 0.0625972 2.04147e-07 Force max component initial, final = 0.0504038 4.70786e-08 Final line search alpha, max atom move = 1 4.70786e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15574 | 0.15574 | 0.15574 | 0.0 | 80.53 Neigh | 0.0035372 | 0.0035372 | 0.0035372 | 0.0 | 1.83 Comm | 0.0083714 | 0.0083714 | 0.0083714 | 0.0 | 4.33 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.04 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.20 Other | | 0.02528 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 78148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78148 -407.65978 -407.65978 25.860811 -1.860328 46.975759 32.467001 -407.65978 0 78200 -407.65979 -407.65979 1.6125564 3.31488 -1.681373 3.2041623 -407.65979 0 78300 -407.65979 -407.65979 0.10633518 0.52354788 -0.044354665 -0.16018767 -407.65979 0 78400 -407.65979 -407.65979 -0.0044022327 -0.0094530662 -0.010663628 0.0069099965 -407.65979 0 78500 -407.65979 -407.65979 -0.0052077778 0.021944925 -0.013771466 -0.023796793 -407.65979 0 78600 -407.65979 -407.65979 2.2101088e-05 1.9073521e-05 2.1717064e-05 2.5512678e-05 -407.65979 0 78700 -407.65979 -407.65979 2.5741859e-10 -2.4048991e-08 2.7807476e-08 -2.986229e-09 -407.65979 0 78800 -407.65979 -407.65979 5.62996e-09 2.7528059e-09 1.0934229e-08 3.2028449e-09 -407.65979 0 78851 -407.65979 -407.65979 1.9869018e-09 1.4378241e-09 1.2684232e-09 3.254458e-09 -407.65979 0 Loop time of 0.280541 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.659779201 -407.659793139 -407.659793139 Force two-norm initial, final = 0.0504513 4.39143e-12 Force max component initial, final = 0.0403529 2.79568e-12 Final line search alpha, max atom move = 1 2.79568e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22727 | 0.22727 | 0.22727 | 0.0 | 81.01 Neigh | 0.0027463 | 0.0027463 | 0.0027463 | 0.0 | 0.98 Comm | 0.012063 | 0.012063 | 0.012063 | 0.0 | 4.30 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.26 Other | | 0.03765 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 78851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78851 -407.65576 -407.65576 21.699649 0.033655234 37.62555 27.439742 -407.65576 0 78900 -407.65577 -407.65577 0.33465003 -0.33691264 0.18519422 1.1556685 -407.65577 0 79000 -407.65577 -407.65577 0.1844161 0.14411733 0.081095075 0.3280359 -407.65577 0 79100 -407.65577 -407.65577 0.097394977 0.10200323 0.15475037 0.03543133 -407.65577 0 79200 -407.65577 -407.65577 0.0064198194 0.0050492661 0.022537625 -0.008327433 -407.65577 0 79300 -407.65577 -407.65577 0.0048079801 0.012020167 0.022171085 -0.019767312 -407.65577 0 79400 -407.65577 -407.65577 0.00061362944 0.00057445414 0.00058626539 0.0006801688 -407.65577 0 79500 -407.65577 -407.65577 1.7486199e-05 9.1639825e-05 -0.00029001909 0.00025083786 -407.65577 0 79571 -407.65577 -407.65577 -6.2092593e-05 -4.7107013e-05 -4.9346246e-05 -8.982452e-05 -407.65577 0 Loop time of 0.280204 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.655759085 -407.655770028 -407.655770028 Force two-norm initial, final = 0.0412739 9.74743e-08 Force max component initial, final = 0.0323219 7.71642e-08 Final line search alpha, max atom move = 1 7.71642e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22875 | 0.22875 | 0.22875 | 0.0 | 81.64 Neigh | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.55 Comm | 0.011949 | 0.011949 | 0.011949 | 0.0 | 4.26 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.19 Other | | 0.03735 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 79571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79571 -407.65292 -407.65292 17.073425 1.6330634 27.705756 21.881455 -407.65292 0 79600 -407.65292 -407.65292 2.5885473 6.193027 -0.32263717 1.8952523 -407.65292 0 79700 -407.65292 -407.65292 0.038170508 -0.026299568 0.0021425775 0.13866851 -407.65292 0 79800 -407.65292 -407.65292 0.016348129 0.019629109 0.0088966484 0.02051863 -407.65292 0 79900 -407.65292 -407.65292 0.00013136551 7.5257221e-05 6.2903152e-05 0.00025593617 -407.65292 0 79965 -407.65292 -407.65292 -5.3168689e-07 -7.9073346e-06 -5.7628842e-06 1.2075158e-05 -407.65292 0 Loop time of 0.154484 on 1 procs for 394 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.652916339 -407.652924605 -407.652924605 Force two-norm initial, final = 0.0315743 2.31622e-08 Force max component initial, final = 0.023801 1.03735e-08 Final line search alpha, max atom move = 1 1.03735e-08 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.126 | 0.126 | 0.126 | 0.0 | 81.56 Neigh | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.64 Comm | 0.0065687 | 0.0065687 | 0.0065687 | 0.0 | 4.25 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.04 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.19 Other | | 0.02056 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 79965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79965 -407.65125 -407.65125 9.8384563 0.43544542 15.511942 13.567982 -407.65125 0 80000 -407.65126 -407.65126 3.3129718 4.8083464 1.4620162 3.6685527 -407.65126 0 80100 -407.65126 -407.65126 -0.13677183 0.16429446 -0.12198004 -0.45262992 -407.65126 0 80200 -407.65126 -407.65126 -0.026773886 0.030704707 -0.09438102 -0.016645345 -407.65126 0 80300 -407.65126 -407.65126 0.093824484 0.32833629 -0.35984282 0.31297998 -407.65126 0 80400 -407.65126 -407.65126 0.0044898301 0.014461276 -0.0092982068 0.0083064213 -407.65126 0 80483 -407.65126 -407.65126 -0.00035089202 -0.0003311966 -0.0003432362 -0.00037824326 -407.65126 0 Loop time of 0.204195 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.651251291 -407.651257719 -407.651257719 Force two-norm initial, final = 0.0192364 6.95945e-07 Force max component initial, final = 0.013326 3.24944e-07 Final line search alpha, max atom move = 1 3.24944e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16556 | 0.16556 | 0.16556 | 0.0 | 81.08 Neigh | 0.0024843 | 0.0024843 | 0.0024843 | 0.0 | 1.22 Comm | 0.0086997 | 0.0086997 | 0.0086997 | 0.0 | 4.26 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.04 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.17 Other | | 0.02703 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 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 : 80483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80483 -407.65076 -407.65076 2.7008076 -0.69660209 3.4517494 5.3472754 -407.65076 0 80500 -407.65077 -407.65077 0.42086462 1.3577649 -2.8736725 2.7785014 -407.65077 0 80600 -407.65077 -407.65077 0.11856481 0.81658179 0.28137828 -0.74226563 -407.65077 0 80700 -407.65077 -407.65077 -0.080048856 -0.08239975 -0.013833197 -0.14391362 -407.65077 0 80800 -407.65077 -407.65077 -0.04645498 -0.065765857 -0.075479935 0.0018808537 -407.65077 0 80900 -407.65077 -407.65077 -0.0047212019 0.0033491697 -0.030409834 0.012897058 -407.65077 0 81000 -407.65077 -407.65077 -0.0012843285 -0.0015390935 -0.00096855222 -0.0013453397 -407.65077 0 81085 -407.65077 -407.65077 3.1852489e-06 3.6778642e-05 -2.8514987e-05 1.2920921e-06 -407.65077 0 Loop time of 0.250347 on 1 procs for 602 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650761098 -407.650766713 -407.650766713 Force two-norm initial, final = 0.00886718 4.67496e-08 Force max component initial, final = 0.00459381 3.15964e-08 Final line search alpha, max atom move = 1 3.15964e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20342 | 0.20342 | 0.20342 | 0.0 | 81.26 Neigh | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.49 Comm | 0.010319 | 0.010319 | 0.010319 | 0.0 | 4.12 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.04 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.19 Other | | 0.03479 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 81085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81085 -407.65144 -407.65144 -4.3747467 -1.7761053 -8.5408534 -2.8072815 -407.65144 0 81100 -407.65145 -407.65145 5.1804297 16.529309 -3.7075423 2.7195228 -407.65145 0 81200 -407.65145 -407.65145 0.33617315 0.33555267 0.27678531 0.39618146 -407.65145 0 81300 -407.65145 -407.65145 -0.0016065078 -0.032615473 0.021866566 0.0059293834 -407.65145 0 81400 -407.65145 -407.65145 -1.4603284e-06 -8.4230129e-05 0.00017504612 -9.5196978e-05 -407.65145 0 81500 -407.65145 -407.65145 -1.1521278e-07 -1.714559e-07 -1.423093e-07 -3.1873132e-08 -407.65145 0 81600 -407.65145 -407.65145 1.2380261e-09 9.2832122e-10 8.0253066e-11 2.705504e-09 -407.65145 0 81619 -407.65145 -407.65145 -1.362265e-09 -5.2830308e-09 -6.8229968e-09 8.0192327e-09 -407.65145 0 Loop time of 0.210626 on 1 procs for 534 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.651444989 -407.6514507 -407.6514507 Force two-norm initial, final = 0.0106024 1.04543e-11 Force max component initial, final = 0.00733742 6.88927e-12 Final line search alpha, max atom move = 1 6.88927e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17239 | 0.17239 | 0.17239 | 0.0 | 81.85 Neigh | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.24 Comm | 0.00894 | 0.00894 | 0.00894 | 0.0 | 4.24 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.05 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.19 Other | | 0.02829 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 81619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81619 -407.6533 -407.6533 -11.451699 -2.8581317 -20.534221 -10.962745 -407.6533 0 81700 -407.65331 -407.65331 0.21610751 0.52156172 -1.1474597 1.2742205 -407.65331 0 81800 -407.65331 -407.65331 -0.61106136 0.37450238 -0.51902458 -1.6886619 -407.65331 0 81900 -407.65331 -407.65331 -0.26277455 0.36292049 -0.44725536 -0.70398877 -407.65331 0 82000 -407.65331 -407.65331 0.099009586 0.049964785 0.093517271 0.1535467 -407.65331 0 82100 -407.65331 -407.65331 -0.00078071786 -5.4954612e-05 -0.0025612211 0.00027402209 -407.65331 0 82200 -407.65331 -407.65331 -6.2666067e-07 -7.3118411e-06 6.5820119e-08 5.366039e-06 -407.65331 0 82281 -407.65331 -407.65331 1.1537775e-06 2.6041092e-06 -6.9505152e-08 9.2672846e-07 -407.65331 0 Loop time of 0.267567 on 1 procs for 662 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.653303769 -407.653310481 -407.653310481 Force two-norm initial, final = 0.0216435 2.75279e-09 Force max component initial, final = 0.0176408 2.23714e-09 Final line search alpha, max atom move = 1 2.23714e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21919 | 0.21919 | 0.21919 | 0.0 | 81.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011386 | 0.011386 | 0.011386 | 0.0 | 4.26 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.20 Other | | 0.03637 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82281 -407.65634 -407.65634 -18.445503 -3.7795845 -32.586469 -18.970455 -407.65634 0 82300 -407.65635 -407.65635 1.5948207 0.82729397 2.2713046 1.6858637 -407.65635 0 82400 -407.65635 -407.65635 -0.47941765 0.13453434 -1.1176269 -0.45516034 -407.65635 0 82500 -407.65635 -407.65635 0.44923455 -0.44219538 -0.090434919 1.8803339 -407.65635 0 82600 -407.65635 -407.65635 0.027398804 -0.21235988 0.45636842 -0.16181213 -407.65635 0 82700 -407.65635 -407.65635 -0.027909278 0.0015946306 -0.030498687 -0.054823778 -407.65635 0 82800 -407.65635 -407.65635 -0.068342517 -0.051649332 -0.089247145 -0.064131072 -407.65635 0 82900 -407.65635 -407.65635 -0.006811391 -0.0065891388 0.010012683 -0.023857718 -407.65635 0 82957 -407.65635 -407.65635 0.026971056 0.036412168 0.0067068923 0.037794108 -407.65635 0 Loop time of 0.272823 on 1 procs for 676 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.656339744 -407.656348458 -407.656348458 Force two-norm initial, final = 0.0338336 4.57687e-05 Force max component initial, final = 0.0279944 3.24677e-05 Final line search alpha, max atom move = 1 3.24677e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22269 | 0.22269 | 0.22269 | 0.0 | 81.63 Neigh | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.54 Comm | 0.011557 | 0.011557 | 0.011557 | 0.0 | 4.24 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.20 Other | | 0.03643 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 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 : 82957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82957 -407.66055 -407.66055 -21.587832 -0.7771439 -40.940107 -23.046244 -407.66055 0 83000 -407.66056 -407.66056 1.8208248 0.91851111 -3.4384626 7.9824259 -407.66056 0 83100 -407.66056 -407.66056 0.36021516 0.388021 0.54852557 0.14409891 -407.66056 0 83200 -407.66056 -407.66056 0.24777016 0.37053072 0.029630603 0.34314916 -407.66056 0 83300 -407.66056 -407.66056 0.21715804 0.25744973 0.15963681 0.2343876 -407.66056 0 83400 -407.66056 -407.66056 -0.050792805 -0.3250975 0.028878858 0.14384023 -407.66056 0 83500 -407.66056 -407.66056 -0.00071501002 0.00091310172 -0.0015482053 -0.0015099265 -407.66056 0 83600 -407.66056 -407.66056 -2.9435193e-05 6.3571614e-06 -4.4738388e-06 -9.0188901e-05 -407.66056 0 83614 -407.66056 -407.66056 -2.935744e-05 -1.6237699e-05 -6.3142578e-05 -8.6920445e-06 -407.66056 0 Loop time of 0.260894 on 1 procs for 657 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.660545928 -407.660557404 -407.660557404 Force two-norm initial, final = 0.0417714 9.10735e-08 Force max component initial, final = 0.0351702 5.42433e-08 Final line search alpha, max atom move = 1 5.42433e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21356 | 0.21356 | 0.21356 | 0.0 | 81.86 Neigh | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.20 Comm | 0.010963 | 0.010963 | 0.010963 | 0.0 | 4.20 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.05 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.19 Other | | 0.03523 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 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 : 83614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83614 -407.66587 -407.66587 -27.127966 -0.4028213 -51.597025 -29.384051 -407.66587 0 83700 -407.66589 -407.66589 1.387064 -1.2678271 1.8231805 3.6058386 -407.66589 0 83800 -407.66589 -407.66589 0.17130611 -0.079526449 0.60196827 -0.0085235061 -407.66589 0 83900 -407.66589 -407.66589 0.093761677 0.055651741 0.30407775 -0.078444463 -407.66589 0 84000 -407.66589 -407.66589 -0.21487938 -0.58480807 -0.17182819 0.11199812 -407.66589 0 84097 -407.66589 -407.66589 0.058078401 0.075862748 0.031691724 0.066680732 -407.66589 0 Loop time of 0.194109 on 1 procs for 483 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.665873194 -407.665887742 -407.665887742 Force two-norm initial, final = 0.0524722 0.000104832 Force max component initial, final = 0.044324 6.51669e-05 Final line search alpha, max atom move = 1 6.51669e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15776 | 0.15776 | 0.15776 | 0.0 | 81.28 Neigh | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.83 Comm | 0.0082154 | 0.0082154 | 0.0082154 | 0.0 | 4.23 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.18 Other | | 0.0261 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 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 : 84097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84097 -407.67224 -407.67224 -34.552523 -2.4457722 -63.649636 -37.56216 -407.67224 0 84100 -407.67224 -407.67224 8.9207088 -1.7087969 18.856536 9.6143875 -407.67224 0 84200 -407.67226 -407.67226 -0.19898003 -0.83358813 0.12590644 0.11074159 -407.67226 0 84300 -407.67226 -407.67226 0.027986914 0.15660747 0.3953237 -0.46797043 -407.67226 0 84400 -407.67226 -407.67226 0.02804545 0.33279335 -0.3686784 0.1200214 -407.67226 0 84500 -407.67226 -407.67226 -0.00048513336 -0.012842911 -0.0096151128 0.021002624 -407.67226 0 84600 -407.67226 -407.67226 0.0012120806 0.0014166498 0.00078356011 0.001436032 -407.67226 0 84700 -407.67226 -407.67226 -2.4419715e-05 -2.0912624e-05 -2.6193464e-05 -2.6153057e-05 -407.67226 0 84800 -407.67226 -407.67226 -1.151892e-05 -1.7807375e-05 -3.5355909e-06 -1.3213795e-05 -407.67226 0 84900 -407.67226 -407.67226 -5.7366012e-10 1.4439731e-09 4.4244304e-09 -7.5893839e-09 -407.67226 0 84961 -407.67226 -407.67226 -1.3024745e-09 -7.8366549e-09 -2.9617265e-10 4.2254041e-09 -407.67226 0 Loop time of 0.347557 on 1 procs for 864 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.672241524 -407.672260168 -407.672260168 Force two-norm initial, final = 0.0650588 8.86089e-12 Force max component initial, final = 0.0546761 6.73151e-12 Final line search alpha, max atom move = 1 6.73151e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28416 | 0.28416 | 0.28416 | 0.0 | 81.76 Neigh | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.29 Comm | 0.014673 | 0.014673 | 0.014673 | 0.0 | 4.22 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.04 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.18 Other | | 0.04694 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 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 : 84961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84961 -407.67957 -407.67957 -42.096953 -5.0061374 -75.595892 -45.688829 -407.67957 0 85000 -407.67959 -407.67959 -1.2968451 -1.4422912 -4.9837906 2.5355465 -407.67959 0 85100 -407.67959 -407.67959 -0.053900201 0.57869953 -0.46644756 -0.27395257 -407.67959 0 85200 -407.67959 -407.67959 -0.30130289 -0.31761649 -0.24617587 -0.3401163 -407.67959 0 85300 -407.67959 -407.67959 -0.20630875 -0.12453332 -0.029979154 -0.46441378 -407.67959 0 85400 -407.67959 -407.67959 0.020083555 0.017026332 0.0029793239 0.040245008 -407.67959 0 85410 -407.67959 -407.67959 0.0018461332 0.00065847569 -0.0063811466 0.01126107 -407.67959 0 Loop time of 0.18329 on 1 procs for 449 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679570204 -407.679593496 -407.679593496 Force two-norm initial, final = 0.077648 1.62235e-05 Force max component initial, final = 0.0649357 9.67279e-06 Final line search alpha, max atom move = 1 9.67279e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14784 | 0.14784 | 0.14784 | 0.0 | 80.66 Neigh | 0.0030704 | 0.0030704 | 0.0030704 | 0.0 | 1.68 Comm | 0.0078464 | 0.0078464 | 0.0078464 | 0.0 | 4.28 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.05 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.18 Other | | 0.02411 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9381 Ave neighs/atom = 80.8707 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 : 85410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85410 -407.68778 -407.68778 -49.615246 -7.8996581 -87.359877 -53.586202 -407.68778 0 85500 -407.68781 -407.68781 0.059903772 -0.12787396 -0.44335413 0.75093941 -407.68781 0 85600 -407.68781 -407.68781 0.15936625 0.20584363 0.69527645 -0.42302132 -407.68781 0 85700 -407.68781 -407.68781 0.039033354 0.18014236 -0.015086822 -0.047955473 -407.68781 0 85760 -407.68781 -407.68781 0.0099112992 0.076869729 -0.04275122 -0.0043846113 -407.68781 0 Loop time of 0.15851 on 1 procs for 350 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.687778889 -407.687807524 -407.687807524 Force two-norm initial, final = 0.0900847 7.97655e-05 Force max component initial, final = 0.0750374 6.6023e-05 Final line search alpha, max atom move = 1 6.6023e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12668 | 0.12668 | 0.12668 | 0.0 | 79.92 Neigh | 0.003093 | 0.003093 | 0.003093 | 0.0 | 1.95 Comm | 0.0067434 | 0.0067434 | 0.0067434 | 0.0 | 4.25 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.20 Other | | 0.02163 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 85760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85760 -407.69679 -407.69679 -57.212599 -11.171778 -99.055774 -61.410243 -407.69679 0 85800 -407.69682 -407.69682 -0.09692871 0.32279813 -0.14681071 -0.46677356 -407.69682 0 85900 -407.69682 -407.69682 -0.22752784 -0.049126923 -1.6580127 1.0245561 -407.69682 0 86000 -407.69682 -407.69682 -0.5706645 -0.11003597 -0.97777603 -0.62418151 -407.69682 0 86100 -407.69682 -407.69682 -0.11629952 0.0065346592 -0.20048023 -0.154953 -407.69682 0 86200 -407.69682 -407.69682 -0.003619187 -0.00078615035 -0.0039042897 -0.006167121 -407.69682 0 86300 -407.69682 -407.69682 -1.1245075e-06 6.2593009e-06 -1.2029331e-05 2.3965081e-06 -407.69682 0 86305 -407.69682 -407.69682 9.3130187e-06 8.0207204e-06 1.0518137e-05 9.4001984e-06 -407.69682 0 Loop time of 0.223334 on 1 procs for 545 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.696788076 -407.696822597 -407.696822597 Force two-norm initial, final = 0.102513 1.40524e-08 Force max component initial, final = 0.0850792 9.03398e-09 Final line search alpha, max atom move = 1 9.03398e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18103 | 0.18103 | 0.18103 | 0.0 | 81.06 Neigh | 0.0025384 | 0.0025384 | 0.0025384 | 0.0 | 1.14 Comm | 0.0094864 | 0.0094864 | 0.0094864 | 0.0 | 4.25 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.04 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.19 Other | | 0.02976 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 86305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86305 -407.70652 -407.70652 -64.937668 -15.07371 -110.60045 -69.138845 -407.70652 0 86400 -407.70656 -407.70656 0.0082492884 -0.017465095 0.16007208 -0.11785912 -407.70656 0 86500 -407.70656 -407.70656 -0.05353972 -0.1860727 0.058883744 -0.033430204 -407.70656 0 86600 -407.70656 -407.70656 -3.1146891e-05 0.088097675 -0.058277945 -0.029913171 -407.70656 0 86700 -407.70656 -407.70656 -0.0040177481 0.0037134009 -0.0093151944 -0.006451451 -407.70656 0 86788 -407.70656 -407.70656 0.021664743 0.009616558 0.036305061 0.019072609 -407.70656 0 Loop time of 0.206645 on 1 procs for 483 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.706518614 -407.706559315 -407.706559315 Force two-norm initial, final = 0.114883 3.63972e-05 Force max component initial, final = 0.0949897 3.11805e-05 Final line search alpha, max atom move = 1 3.11805e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16478 | 0.16478 | 0.16478 | 0.0 | 79.74 Neigh | 0.005101 | 0.005101 | 0.005101 | 0.0 | 2.47 Comm | 0.008872 | 0.008872 | 0.008872 | 0.0 | 4.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.20 Other | | 0.02741 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86788 -407.71689 -407.71689 -72.778834 -19.400191 -122.12501 -76.811301 -407.71689 0 86800 -407.71693 -407.71693 -2.0952031 -0.75547054 24.313772 -29.843911 -407.71693 0 86900 -407.71694 -407.71694 0.10441039 -1.2719225 -0.12390782 1.7090615 -407.71694 0 87000 -407.71694 -407.71694 0.05181524 -0.2181415 -0.050286096 0.42387332 -407.71694 0 87100 -407.71694 -407.71694 -0.13607269 -0.0024122282 -0.27903915 -0.12676669 -407.71694 0 87200 -407.71694 -407.71694 -0.0012476487 -0.001334473 -0.0032263839 0.00081791088 -407.71694 0 87253 -407.71694 -407.71694 3.5232632e-06 8.4080704e-05 -5.0022712e-05 -2.3488202e-05 -407.71694 0 Loop time of 0.188234 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.716891063 -407.716938308 -407.716938308 Force two-norm initial, final = 0.127301 1.56767e-07 Force max component initial, final = 0.104881 7.22032e-08 Final line search alpha, max atom move = 1 7.22032e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15155 | 0.15155 | 0.15155 | 0.0 | 80.51 Neigh | 0.0035601 | 0.0035601 | 0.0035601 | 0.0 | 1.89 Comm | 0.0080929 | 0.0080929 | 0.0080929 | 0.0 | 4.30 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.04 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.18 Other | | 0.02462 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 87253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87253 -407.72783 -407.72783 -80.824896 -24.27919 -133.70151 -84.493988 -407.72783 0 87300 -407.72788 -407.72788 0.46634915 2.0887606 -0.20694651 -0.48276665 -407.72788 0 87400 -407.72788 -407.72788 0.090068789 0.25755359 -0.18476754 0.19742032 -407.72788 0 87500 -407.72788 -407.72788 0.27557811 0.14458804 0.12485226 0.55729404 -407.72788 0 87600 -407.72788 -407.72788 0.014524806 0.025280041 -0.02607966 0.044374038 -407.72788 0 87700 -407.72788 -407.72788 0.009519812 0.011187958 0.0032337589 0.01413772 -407.72788 0 87800 -407.72788 -407.72788 1.5677197e-07 -1.4132997e-06 1.5065372e-07 1.7329619e-06 -407.72788 0 87863 -407.72788 -407.72788 4.375748e-06 -3.128096e-06 1.5321832e-05 9.3350823e-07 -407.72788 0 Loop time of 0.242191 on 1 procs for 610 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 = -407.727826001 -407.727880073 -407.727880073 Force two-norm initial, final = 0.139867 1.35268e-08 Force max component initial, final = 0.114816 1.31575e-08 Final line search alpha, max atom move = 1 1.31575e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19617 | 0.19617 | 0.19617 | 0.0 | 81.00 Neigh | 0.00314 | 0.00314 | 0.00314 | 0.0 | 1.30 Comm | 0.010325 | 0.010325 | 0.010325 | 0.0 | 4.26 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.04 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.19 Other | | 0.032 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 87863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87863 -407.73924 -407.73924 -89.036572 -29.704193 -145.25492 -92.150599 -407.73924 0 87900 -407.7393 -407.7393 3.2043723 -0.62675096 6.8769279 3.3629399 -407.7393 0 88000 -407.7393 -407.7393 -0.11770159 -0.19062772 -0.0028314173 -0.15964563 -407.7393 0 88100 -407.7393 -407.7393 -0.07492395 -0.057137194 -0.066757291 -0.10087736 -407.7393 0 88200 -407.7393 -407.7393 -0.012717539 -0.031111688 -0.023060131 0.016019201 -407.7393 0 88232 -407.7393 -407.7393 0.013562236 0.0098463372 0.014593654 0.016246717 -407.7393 0 Loop time of 0.149796 on 1 procs for 369 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.739243688 -407.73930485 -407.73930485 Force two-norm initial, final = 0.152525 2.07017e-05 Force max component initial, final = 0.124728 1.39501e-05 Final line search alpha, max atom move = 1 1.39501e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12057 | 0.12057 | 0.12057 | 0.0 | 80.49 Neigh | 0.0030282 | 0.0030282 | 0.0030282 | 0.0 | 2.02 Comm | 0.0064039 | 0.0064039 | 0.0064039 | 0.0 | 4.28 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.04 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.20 Other | | 0.01943 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9390 Ave neighs/atom = 80.9483 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 : 88232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88232 -407.75106 -407.75106 -97.434069 -35.692837 -156.81608 -99.793285 -407.75106 0 88300 -407.75113 -407.75113 1.4972861 3.5618573 -4.4116398 5.3416409 -407.75113 0 88400 -407.75113 -407.75113 -0.019827767 -0.10327631 0.090685324 -0.046892309 -407.75113 0 88472 -407.75113 -407.75113 -0.0055011429 0.0088102945 -0.011323726 -0.013989997 -407.75113 0 Loop time of 0.10294 on 1 procs for 240 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 = -407.751064038 -407.751132537 -407.751132537 Force two-norm initial, final = 0.165316 2.16968e-05 Force max component initial, final = 0.134646 1.20115e-05 Final line search alpha, max atom move = 1 1.20115e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079705 | 0.079705 | 0.079705 | 0.0 | 77.43 Neigh | 0.0056212 | 0.0056212 | 0.0056212 | 0.0 | 5.46 Comm | 0.0045214 | 0.0045214 | 0.0045214 | 0.0 | 4.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.03 Modify | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.17 Other | | 0.01289 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 88472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88472 -407.76321 -407.76321 -106.04963 -42.255649 -168.42103 -107.47221 -407.76321 0 88500 -407.76328 -407.76328 1.9055105 -1.3944157 1.4479657 5.6629815 -407.76328 0 88600 -407.76328 -407.76328 -0.64203113 0.078239297 -0.53244176 -1.4718909 -407.76328 0 88688 -407.76328 -407.76328 0.020951149 -0.05131178 0.025759663 0.088405563 -407.76328 0 Loop time of 0.0871441 on 1 procs for 216 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 = -407.763206532 -407.763282616 -407.763282616 Force two-norm initial, final = 0.1783 0.000105919 Force max component initial, final = 0.144599 7.58966e-05 Final line search alpha, max atom move = 1 7.58966e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070488 | 0.070488 | 0.070488 | 0.0 | 80.89 Neigh | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 1.73 Comm | 0.0036328 | 0.0036328 | 0.0036328 | 0.0 | 4.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.21 Other | | 0.0113 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88688 -407.7756 -407.7756 -111.57545 -45.982695 -176.3324 -112.41127 -407.7756 0 88700 -407.77567 -407.77567 -6.4398732 -4.2519592 -10.826536 -4.2411246 -407.77567 0 88800 -407.77568 -407.77568 -0.33842949 -0.25225677 -0.40380348 -0.3592282 -407.77568 0 88900 -407.77568 -407.77568 -0.11145481 0.16984887 -0.058643933 -0.44556936 -407.77568 0 89000 -407.77568 -407.77568 -0.031878419 -0.060614724 0.025940574 -0.060961106 -407.77568 0 89100 -407.77568 -407.77568 0.0047647486 0.032973979 0.015513004 -0.034192737 -407.77568 0 89200 -407.77568 -407.77568 0.00020451315 -0.0011767815 -0.0032886237 0.0050789447 -407.77568 0 89300 -407.77568 -407.77568 1.2827797e-05 0.00017289059 5.0382876e-05 -0.00018479007 -407.77568 0 89400 -407.77568 -407.77568 -1.8134566e-08 -9.7276443e-07 -1.0134169e-06 1.9317777e-06 -407.77568 0 89500 -407.77568 -407.77568 2.089498e-09 2.5836142e-08 -6.7214923e-09 -1.2846156e-08 -407.77568 0 89523 -407.77568 -407.77568 5.1091305e-09 5.3756512e-09 2.9757833e-09 6.9759571e-09 -407.77568 0 Loop time of 0.331477 on 1 procs for 835 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.775595314 -407.775676236 -407.775676236 Force two-norm initial, final = 0.186878 1.10612e-11 Force max component initial, final = 0.151379 5.98839e-12 Final line search alpha, max atom move = 1 5.98839e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2687 | 0.2687 | 0.2687 | 0.0 | 81.06 Neigh | 0.0040905 | 0.0040905 | 0.0040905 | 0.0 | 1.23 Comm | 0.014184 | 0.014184 | 0.014184 | 0.0 | 4.28 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.04 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.20 Other | | 0.04373 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 89523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89523 -407.78817 -407.78817 -113.68384 -46.159297 -180.24383 -114.6484 -407.78817 0 89600 -407.78825 -407.78825 3.4469484 4.0274603 4.6019125 1.7114725 -407.78825 0 89700 -407.78825 -407.78825 -0.079503882 -0.084540028 -0.063195988 -0.090775631 -407.78825 0 89800 -407.78825 -407.78825 -0.088560608 -0.072636095 -0.10161741 -0.091428316 -407.78825 0 89900 -407.78825 -407.78825 0.010769484 0.05440914 0.040187835 -0.062288522 -407.78825 0 90000 -407.78825 -407.78825 -9.5552938e-06 -1.3939402e-05 -4.3739434e-06 -1.0352536e-05 -407.78825 0 90100 -407.78825 -407.78825 1.9290665e-08 2.5647223e-08 1.2329289e-08 1.9895482e-08 -407.78825 0 90162 -407.78825 -407.78825 6.022016e-10 -1.9546079e-10 1.1322856e-09 8.6978003e-10 -407.78825 0 Loop time of 0.292606 on 1 procs for 639 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.78816751 -407.788249103 -407.788249103 Force two-norm initial, final = 0.190672 2.32583e-12 Force max component initial, final = 0.154724 9.71965e-13 Final line search alpha, max atom move = 1 9.71965e-13 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23639 | 0.23639 | 0.23639 | 0.0 | 80.79 Neigh | 0.003628 | 0.003628 | 0.003628 | 0.0 | 1.24 Comm | 0.012479 | 0.012479 | 0.012479 | 0.0 | 4.26 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.20 Other | | 0.03944 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9386 Ave neighs/atom = 80.9138 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 : 90162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90162 -407.80086 -407.80086 -115.81194 -46.66819 -184.0277 -116.73993 -407.80086 0 90200 -407.80094 -407.80094 -14.507841 -18.740993 -7.4999576 -17.282573 -407.80094 0 90300 -407.80094 -407.80094 -0.076833511 -0.34641652 -0.068989612 0.1849056 -407.80094 0 90400 -407.80094 -407.80094 0.10182389 0.14276009 0.12067988 0.042031701 -407.80094 0 90500 -407.80094 -407.80094 0.011920424 -0.0023593862 -0.011046743 0.049167401 -407.80094 0 90600 -407.80094 -407.80094 -0.00012216045 -0.00036852944 -6.853394e-05 7.0582015e-05 -407.80094 0 90700 -407.80094 -407.80094 -8.699351e-05 -8.6327227e-05 -9.4189589e-05 -8.0463714e-05 -407.80094 0 90800 -407.80094 -407.80094 -6.0154225e-07 1.3631301e-06 7.2799761e-06 -1.0447733e-05 -407.80094 0 90900 -407.80094 -407.80094 -7.3756566e-09 1.6185681e-07 -2.1868342e-07 3.4699646e-08 -407.80094 0 90970 -407.80094 -407.80094 -2.6744123e-10 -4.4973237e-09 -5.8662857e-10 4.2816286e-09 -407.80094 0 Loop time of 0.333576 on 1 procs for 808 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.800861001 -407.800943529 -407.800943529 Force two-norm initial, final = 0.194384 6.40381e-12 Force max component initial, final = 0.157959 3.85986e-12 Final line search alpha, max atom move = 1 3.85986e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27106 | 0.27106 | 0.27106 | 0.0 | 81.26 Neigh | 0.0025287 | 0.0025287 | 0.0025287 | 0.0 | 0.76 Comm | 0.014286 | 0.014286 | 0.014286 | 0.0 | 4.28 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.22 Other | | 0.04485 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 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 : 90970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90970 -407.81362 -407.81362 -118.06626 -47.552335 -187.80847 -118.83799 -407.81362 0 91000 -407.8137 -407.8137 -24.714323 -15.033842 -21.107563 -38.001563 -407.8137 0 91100 -407.8137 -407.8137 0.34991459 0.4356034 0.29524986 0.3188905 -407.8137 0 91200 -407.8137 -407.8137 -0.00048459829 -0.00139709 -0.0017211134 0.0016644085 -407.8137 0 91300 -407.8137 -407.8137 0.00015598178 -0.00084259243 0.00089621398 0.00041432379 -407.8137 0 91339 -407.8137 -407.8137 4.5699943e-07 6.8344328e-09 -5.7766948e-08 1.4219308e-06 -407.8137 0 Loop time of 0.151231 on 1 procs for 369 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.813618579 -407.813702293 -407.813702293 Force two-norm initial, final = 0.198177 2.71016e-08 Force max component initial, final = 0.161191 6.4792e-09 Final line search alpha, max atom move = 1 6.4792e-09 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12189 | 0.12189 | 0.12189 | 0.0 | 80.60 Neigh | 0.0027931 | 0.0027931 | 0.0027931 | 0.0 | 1.85 Comm | 0.0064595 | 0.0064595 | 0.0064595 | 0.0 | 4.27 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.04 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.18 Other | | 0.01975 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 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 : 91339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91339 -407.82638 -407.82638 -120.44675 -48.814996 -191.58787 -120.9374 -407.82638 0 91400 -407.82647 -407.82647 4.3341957 4.4522261 9.4147862 -0.86442531 -407.82647 0 91500 -407.82647 -407.82647 0.59970078 0.38355406 0.57515086 0.84039741 -407.82647 0 91600 -407.82647 -407.82647 -0.068600368 0.048216287 0.2950472 -0.54906459 -407.82647 0 91700 -407.82647 -407.82647 -0.2015717 -0.066039258 0.2781989 -0.81687473 -407.82647 0 91800 -407.82647 -407.82647 5.472292e-05 -2.606665e-05 0.00029506192 -0.00010482651 -407.82647 0 91900 -407.82647 -407.82647 3.5584717e-06 7.5999648e-06 5.8534393e-06 -2.7779889e-06 -407.82647 0 92000 -407.82647 -407.82647 6.3662786e-10 -2.7404234e-08 -3.3304704e-08 6.2618821e-08 -407.82647 0 92100 -407.82647 -407.82647 2.0576117e-09 -6.2191452e-09 -1.5591941e-08 2.7983921e-08 -407.82647 0 92132 -407.82647 -407.82647 -9.0548591e-09 -5.4207637e-09 -1.3136678e-08 -8.6071357e-09 -407.82647 0 Loop time of 0.31504 on 1 procs for 793 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.82638343 -407.826468558 -407.826468558 Force two-norm initial, final = 0.202049 1.52489e-11 Force max component initial, final = 0.16442 1.12739e-11 Final line search alpha, max atom move = 1 1.12739e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2551 | 0.2551 | 0.2551 | 0.0 | 80.97 Neigh | 0.0040822 | 0.0040822 | 0.0040822 | 0.0 | 1.30 Comm | 0.013474 | 0.013474 | 0.013474 | 0.0 | 4.28 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.04 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.20 Other | | 0.04165 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9385 ave 9385 max 9385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9385 Ave neighs/atom = 80.9052 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 : 92132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92132 -407.8391 -407.8391 -122.95287 -50.45907 -195.36697 -123.03256 -407.8391 0 92200 -407.83918 -407.83918 -1.16151 -2.0046528 -4.8034278 3.3235505 -407.83918 0 92300 -407.83919 -407.83919 -0.026066009 0.24550808 -0.25379054 -0.069915567 -407.83919 0 92400 -407.83919 -407.83919 0.058692739 0.15560986 -0.06099368 0.08146204 -407.83919 0 92500 -407.83919 -407.83919 0.013979048 0.0015754678 0.017366347 0.022995328 -407.83919 0 92600 -407.83919 -407.83919 0.00026176141 0.00053284886 0.0010126904 -0.00076025501 -407.83919 0 92674 -407.83919 -407.83919 -4.1170917e-07 2.6400521e-06 3.1197361e-06 -6.9949157e-06 -407.83919 0 Loop time of 0.217343 on 1 procs for 542 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.839099068 -407.839185818 -407.839185818 Force two-norm initial, final = 0.206 1.26928e-08 Force max component initial, final = 0.16765 6.00212e-09 Final line search alpha, max atom move = 1 6.00212e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17518 | 0.17518 | 0.17518 | 0.0 | 80.60 Neigh | 0.0040932 | 0.0040932 | 0.0040932 | 0.0 | 1.88 Comm | 0.009249 | 0.009249 | 0.009249 | 0.0 | 4.26 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.18 Other | | 0.02837 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 92674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92674 -407.85171 -407.85171 -125.49963 -52.397703 -199.05158 -125.04962 -407.85171 0 92700 -407.85179 -407.85179 1.2840547 1.857915 -3.0843005 5.0785496 -407.85179 0 92800 -407.8518 -407.8518 -0.040140226 -0.25140713 -0.0073524113 0.13833886 -407.8518 0 92900 -407.8518 -407.8518 0.50319294 0.50395545 0.58089928 0.42472408 -407.8518 0 93000 -407.8518 -407.8518 -0.040966617 -0.034746482 -0.20486753 0.11671416 -407.8518 0 93100 -407.8518 -407.8518 -0.0038746856 -0.0047621858 -0.000539241 -0.00632263 -407.8518 0 93102 -407.8518 -407.8518 -0.0048014925 -0.034663655 -0.012704755 0.032963932 -407.8518 0 Loop time of 0.172857 on 1 procs for 428 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.851709321 -407.851797863 -407.851797863 Force two-norm initial, final = 0.209913 4.2838e-05 Force max component initial, final = 0.170797 2.97402e-05 Final line search alpha, max atom move = 1 2.97402e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13988 | 0.13988 | 0.13988 | 0.0 | 80.92 Neigh | 0.0025966 | 0.0025966 | 0.0025966 | 0.0 | 1.50 Comm | 0.0072992 | 0.0072992 | 0.0072992 | 0.0 | 4.22 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.04 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.17 Other | | 0.02273 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 93102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93102 -407.86416 -407.86416 -124.52762 -50.838458 -198.65413 -124.09028 -407.86416 0 93200 -407.86425 -407.86425 -0.81301996 -1.2569593 -0.35654275 -0.82555785 -407.86425 0 93300 -407.86425 -407.86425 -0.073546213 -0.2715032 0.0057393063 0.045125255 -407.86425 0 93400 -407.86425 -407.86425 -0.063659672 -0.05632108 -0.17981336 0.045155425 -407.86425 0 93500 -407.86425 -407.86425 -0.0064214127 -0.023604903 0.019236439 -0.014895773 -407.86425 0 93548 -407.86425 -407.86425 -0.00057269726 0.0015094329 -0.0023432079 -0.00088431684 -407.86425 0 Loop time of 0.18035 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.864164548 -407.864251584 -407.864251584 Force two-norm initial, final = 0.208887 2.51819e-06 Force max component initial, final = 0.170441 2.01043e-06 Final line search alpha, max atom move = 1 2.01043e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14522 | 0.14522 | 0.14522 | 0.0 | 80.52 Neigh | 0.0030975 | 0.0030975 | 0.0030975 | 0.0 | 1.72 Comm | 0.0077279 | 0.0077279 | 0.0077279 | 0.0 | 4.28 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.04 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.20 Other | | 0.02388 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 93548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93548 -407.87643 -407.87643 -120.32041 -45.896818 -194.51794 -120.54647 -407.87643 0 93600 -407.87651 -407.87651 -12.837318 -2.650019 -16.633964 -19.227973 -407.87651 0 93700 -407.87651 -407.87651 0.34320077 0.48360108 0.31115073 0.23485049 -407.87651 0 93800 -407.87651 -407.87651 -0.18159292 -0.07437236 -0.45909004 -0.011316377 -407.87651 0 93900 -407.87651 -407.87651 -0.12215123 -0.1015106 -0.18906673 -0.07587636 -407.87651 0 94000 -407.87651 -407.87651 0.0021256212 0.0031080369 0.0015878874 0.0016809394 -407.87651 0 94100 -407.87651 -407.87651 4.9603377e-05 5.8996955e-05 1.0933815e-05 7.8879362e-05 -407.87651 0 94200 -407.87651 -407.87651 2.106257e-08 -3.9059407e-07 3.208548e-07 1.3292698e-07 -407.87651 0 94277 -407.87651 -407.87651 5.969094e-09 9.5612617e-09 4.6669768e-09 3.6790435e-09 -407.87651 0 Loop time of 0.292073 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.876427925 -407.876509831 -407.876509831 Force two-norm initial, final = 0.203396 1.29603e-11 Force max component initial, final = 0.166879 8.20186e-12 Final line search alpha, max atom move = 1 8.20186e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23639 | 0.23639 | 0.23639 | 0.0 | 80.94 Neigh | 0.0045998 | 0.0045998 | 0.0045998 | 0.0 | 1.57 Comm | 0.012424 | 0.012424 | 0.012424 | 0.0 | 4.25 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.18 Other | | 0.03802 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 94277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94277 -407.88846 -407.88846 -116.0922 -41.084119 -190.28982 -116.90265 -407.88846 0 94300 -407.88854 -407.88854 -0.46738412 -12.434931 -4.954318 15.987097 -407.88854 0 94400 -407.88854 -407.88854 -0.88746477 -0.95821158 -1.0003363 -0.70384645 -407.88854 0 94500 -407.88854 -407.88854 -0.62699536 -0.12772752 -1.3153141 -0.43794445 -407.88854 0 94600 -407.88854 -407.88854 -0.48576339 -0.63063737 -0.21197542 -0.61467738 -407.88854 0 94700 -407.88854 -407.88854 -0.022716747 -0.021532671 -0.01424713 -0.032370439 -407.88854 0 94800 -407.88854 -407.88854 -0.012003436 -0.024295776 -0.0050142928 -0.006700239 -407.88854 0 94900 -407.88854 -407.88854 -0.0010678588 0.00016844135 -0.0015884878 -0.0017835299 -407.88854 0 Loop time of 0.259175 on 1 procs for 623 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.888464876 -407.888541853 -407.888541853 Force two-norm initial, final = 0.197869 2.12751e-06 Force max component initial, final = 0.163238 1.52989e-06 Final line search alpha, max atom move = 1 1.52989e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21058 | 0.21058 | 0.21058 | 0.0 | 81.25 Neigh | 0.0030677 | 0.0030677 | 0.0030677 | 0.0 | 1.18 Comm | 0.010752 | 0.010752 | 0.010752 | 0.0 | 4.15 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.18 Other | | 0.03423 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 94900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94900 -407.90025 -407.90025 -111.86115 -36.383947 -185.99365 -113.20587 -407.90025 0 95000 -407.90032 -407.90032 0.36375157 -0.018665674 0.98669709 0.12322329 -407.90032 0 95100 -407.90032 -407.90032 0.29303293 -0.52815324 0.41303704 0.99421499 -407.90032 0 95200 -407.90032 -407.90032 0.068883162 0.057049997 0.12201184 0.027587652 -407.90032 0 95300 -407.90032 -407.90032 -0.001280051 0.0017435632 -0.00080977791 -0.0047739382 -407.90032 0 95400 -407.90032 -407.90032 -1.7929988e-05 -0.00012465202 2.3278741e-05 4.7583314e-05 -407.90032 0 95424 -407.90032 -407.90032 -0.00058056977 -0.00041734082 -0.00061896191 -0.00070540657 -407.90032 0 Loop time of 0.222709 on 1 procs for 524 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.900245968 -407.900318217 -407.900318217 Force two-norm initial, final = 0.192339 8.82651e-07 Force max component initial, final = 0.15954 6.05044e-07 Final line search alpha, max atom move = 1 6.05044e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1779 | 0.1779 | 0.1779 | 0.0 | 79.88 Neigh | 0.0045846 | 0.0045846 | 0.0045846 | 0.0 | 2.06 Comm | 0.0095379 | 0.0095379 | 0.0095379 | 0.0 | 4.28 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.17 Other | | 0.03021 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 95424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95424 -407.91174 -407.91174 -107.61687 -31.792302 -181.61985 -109.43845 -407.91174 0 95500 -407.91181 -407.91181 2.4249701 -1.592411 5.4170967 3.4502245 -407.91181 0 95600 -407.91181 -407.91181 -0.2158487 -0.32036443 -0.10310419 -0.22407749 -407.91181 0 95700 -407.91181 -407.91181 -0.41062769 -0.14619077 -0.39129991 -0.6943924 -407.91181 0 95800 -407.91181 -407.91181 -0.11934378 -0.097726088 -0.10430294 -0.15600233 -407.91181 0 95900 -407.91181 -407.91181 -0.0043327945 -0.0039995071 -0.0050163967 -0.0039824798 -407.91181 0 95943 -407.91181 -407.91181 5.362555e-05 0.0016389219 -0.0023589305 0.00088088521 -407.91181 0 Loop time of 0.217596 on 1 procs for 519 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.911743059 -407.911810759 -407.911810759 Force two-norm initial, final = 0.186791 2.77162e-06 Force max component initial, final = 0.155777 2.0233e-06 Final line search alpha, max atom move = 1 2.0233e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17541 | 0.17541 | 0.17541 | 0.0 | 80.61 Neigh | 0.0041187 | 0.0041187 | 0.0041187 | 0.0 | 1.89 Comm | 0.0091255 | 0.0091255 | 0.0091255 | 0.0 | 4.19 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.18 Other | | 0.02847 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 95943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95943 -407.92293 -407.92293 -103.35361 -27.299278 -177.17057 -105.59098 -407.92293 0 96000 -407.92299 -407.92299 -2.7060705 -1.7264888 -3.9837255 -2.4079971 -407.92299 0 96100 -407.92299 -407.92299 0.47459923 0.26662465 0.87515695 0.28201608 -407.92299 0 96200 -407.92299 -407.92299 0.028820912 0.063243106 -0.021076033 0.044295663 -407.92299 0 96300 -407.92299 -407.92299 0.019335138 -0.018842803 -0.043151431 0.11999965 -407.92299 0 96400 -407.92299 -407.92299 -0.00031317761 -2.8286614e-05 -0.0003427638 -0.00056848242 -407.92299 0 96500 -407.92299 -407.92299 -2.5116481e-07 -4.3284153e-06 -1.343442e-06 4.9183629e-06 -407.92299 0 96600 -407.92299 -407.92299 -1.8889571e-08 -2.4900149e-08 -5.8782863e-08 2.70143e-08 -407.92299 0 96642 -407.92299 -407.92299 2.265815e-09 1.1064042e-09 1.1776833e-09 4.5133576e-09 -407.92299 0 Loop time of 0.280966 on 1 procs for 699 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.922929259 -407.922992561 -407.922992561 Force two-norm initial, final = 0.18122 8.1305e-12 Force max component initial, final = 0.15195 3.87067e-12 Final line search alpha, max atom move = 1 3.87067e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22953 | 0.22953 | 0.22953 | 0.0 | 81.69 Neigh | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.54 Comm | 0.011886 | 0.011886 | 0.011886 | 0.0 | 4.23 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.04 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.19 Other | | 0.03739 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 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 : 96642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96642 -407.93378 -407.93378 -99.064926 -22.904538 -172.63558 -101.65466 -407.93378 0 96700 -407.93384 -407.93384 -0.46336543 -0.91931046 -0.19285024 -0.2779356 -407.93384 0 96800 -407.93384 -407.93384 -0.14367136 -0.19483695 -0.066175876 -0.17000127 -407.93384 0 96900 -407.93384 -407.93384 -0.087717739 -0.062080644 -0.12666291 -0.074409659 -407.93384 0 97000 -407.93384 -407.93384 -0.00075738209 -0.0062576587 0.0023378066 0.0016477058 -407.93384 0 97100 -407.93384 -407.93384 -3.3270289e-05 -0.001020352 -0.00052585462 0.0014463958 -407.93384 0 97102 -407.93384 -407.93384 0.00029840222 0.00027662971 0.0003219038 0.00029667313 -407.93384 0 Loop time of 0.183647 on 1 procs for 460 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.9337789 -407.93383794 -407.93383794 Force two-norm initial, final = 0.175616 5.13903e-07 Force max component initial, final = 0.148051 2.76066e-07 Final line search alpha, max atom move = 1 2.76066e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14943 | 0.14943 | 0.14943 | 0.0 | 81.37 Neigh | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.83 Comm | 0.0081596 | 0.0081596 | 0.0081596 | 0.0 | 4.44 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.20 Other | | 0.02411 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 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 : 97102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97102 -407.94427 -407.94427 -94.742516 -18.595663 -168.01754 -97.614345 -407.94427 0 97200 -407.94432 -407.94432 -0.25385837 -0.17366411 -0.74856759 0.16065657 -407.94432 0 97300 -407.94432 -407.94432 0.18522424 0.072395087 0.19688658 0.28639106 -407.94432 0 97400 -407.94432 -407.94432 -0.072134589 -0.018801792 -0.052597243 -0.14500473 -407.94432 0 97483 -407.94432 -407.94432 0.091819603 0.092766432 0.062867419 0.11982496 -407.94432 0 Loop time of 0.154633 on 1 procs for 381 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.944267547 -407.944322445 -407.944322445 Force two-norm initial, final = 0.169972 0.000142589 Force max component initial, final = 0.144081 0.000102749 Final line search alpha, max atom move = 1 0.000102749 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12616 | 0.12616 | 0.12616 | 0.0 | 81.58 Neigh | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.99 Comm | 0.0064929 | 0.0064929 | 0.0064929 | 0.0 | 4.20 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.03 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.18 Other | | 0.02013 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 97483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97483 -407.95437 -407.95437 -90.288495 -14.275204 -163.24906 -93.341221 -407.95437 0 97500 -407.95442 -407.95442 9.3198715 12.623689 6.5200124 8.8159128 -407.95442 0 97600 -407.95442 -407.95442 -0.57790134 -0.040468005 -0.35936619 -1.3338698 -407.95442 0 97700 -407.95442 -407.95442 0.0053364658 0.0068264738 0.0082537341 0.00092918966 -407.95442 0 97800 -407.95442 -407.95442 -6.4018792e-06 -1.1216398e-05 1.0640818e-05 -1.8630057e-05 -407.95442 0 97817 -407.95442 -407.95442 0.00037937868 -0.00031589056 0.00052217748 0.00093184912 -407.95442 0 Loop time of 0.133421 on 1 procs for 334 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.954372066 -407.954422872 -407.954422872 Force two-norm initial, final = 0.164182 9.56856e-07 Force max component initial, final = 0.139983 7.99005e-07 Final line search alpha, max atom move = 1 7.99005e-07 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10923 | 0.10923 | 0.10923 | 0.0 | 81.86 Neigh | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.76 Comm | 0.0055187 | 0.0055187 | 0.0055187 | 0.0 | 4.14 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.04 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.16 Other | | 0.01738 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 97817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97817 -407.96407 -407.96407 -85.97315 -10.215117 -158.51179 -89.192537 -407.96407 0 97900 -407.96412 -407.96412 -0.63674191 -1.0511614 0.34785567 -1.20692 -407.96412 0 98000 -407.96412 -407.96412 0.049367657 0.11306669 -0.083625087 0.11866137 -407.96412 0 98100 -407.96412 -407.96412 0.028134304 -0.059559282 -0.011720208 0.1556824 -407.96412 0 98200 -407.96412 -407.96412 -0.007331435 -0.013646399 0.0082188411 -0.016566747 -407.96412 0 98234 -407.96412 -407.96412 -0.0010036979 -0.0054460362 0.0012513039 0.0011836386 -407.96412 0 Loop time of 0.169984 on 1 procs for 417 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.964070336 -407.964117275 -407.964117275 Force two-norm initial, final = 0.15855 5.35505e-06 Force max component initial, final = 0.135913 4.66917e-06 Final line search alpha, max atom move = 1 4.66917e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13918 | 0.13918 | 0.13918 | 0.0 | 81.88 Neigh | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.90 Comm | 0.0069861 | 0.0069861 | 0.0069861 | 0.0 | 4.11 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.03 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.21 Other | | 0.02188 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 98234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98234 -407.97334 -407.97334 -81.58275 -6.1518198 -153.61535 -84.981075 -407.97334 0 98300 -407.97338 -407.97338 -2.6674593 -5.0273511 -3.7167431 0.74171633 -407.97338 0 98400 -407.97339 -407.97339 -0.12275552 -0.20421191 0.50062525 -0.66467989 -407.97339 0 98500 -407.97339 -407.97339 0.271349 0.12754167 0.4691166 0.21738873 -407.97339 0 98600 -407.97339 -407.97339 -0.046096791 -0.12390653 0.00042428498 -0.014808123 -407.97339 0 98685 -407.97339 -407.97339 -0.0017103272 -0.0020444192 -0.0015438925 -0.0015426698 -407.97339 0 Loop time of 0.193126 on 1 procs for 451 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.97334184 -407.97338504 -407.97338504 Force two-norm initial, final = 0.152843 2.67296e-06 Force max component initial, final = 0.131707 1.75269e-06 Final line search alpha, max atom move = 1 1.75269e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15954 | 0.15954 | 0.15954 | 0.0 | 82.61 Neigh | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 0.78 Comm | 0.0075381 | 0.0075381 | 0.0075381 | 0.0 | 3.90 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.18 Other | | 0.02413 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 98685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98685 -407.98217 -407.98217 -77.204206 -2.1595544 -148.62189 -80.83117 -407.98217 0 98700 -407.9822 -407.9822 -0.52162256 9.9291515 -27.986918 16.492899 -407.9822 0 98800 -407.98221 -407.98221 -0.93887975 -0.21701933 -1.7149851 -0.88463485 -407.98221 0 98900 -407.98221 -407.98221 -0.098946278 0.093390669 -0.039537655 -0.35069185 -407.98221 0 99000 -407.98221 -407.98221 -0.064771105 -0.10380484 0.099435284 -0.18994376 -407.98221 0 99100 -407.98221 -407.98221 5.1215297e-05 0.0012933049 -0.00069187153 -0.00044778747 -407.98221 0 99200 -407.98221 -407.98221 3.9466971e-07 -2.625817e-06 3.0295058e-06 7.803203e-07 -407.98221 0 99300 -407.98221 -407.98221 5.3716489e-09 -1.8731595e-08 3.6839505e-08 -1.9929635e-09 -407.98221 0 99400 -407.98221 -407.98221 -7.1126571e-09 -1.6635877e-09 -2.0172714e-08 4.9832992e-10 -407.98221 0 99436 -407.98221 -407.98221 3.7561789e-09 5.9650722e-09 1.9366618e-09 3.3668027e-09 -407.98221 0 Loop time of 0.35848 on 1 procs for 751 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.982167072 -407.982206597 -407.982206597 Force two-norm initial, final = 0.147167 6.37844e-12 Force max component initial, final = 0.127419 5.11362e-12 Final line search alpha, max atom move = 1 5.11362e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29612 | 0.29612 | 0.29612 | 0.0 | 82.60 Neigh | 0.0035651 | 0.0035651 | 0.0035651 | 0.0 | 0.99 Comm | 0.01293 | 0.01293 | 0.01293 | 0.0 | 3.61 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.18 Other | | 0.04509 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9374 Ave neighs/atom = 80.8103 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 : 99436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99436 -407.99053 -407.99053 -72.766229 1.7757607 -143.52071 -76.553741 -407.99053 0 99500 -407.99056 -407.99056 -0.50131225 0.014709723 -1.1715099 -0.34713656 -407.99056 0 99600 -407.99056 -407.99056 0.058721399 0.072186904 -0.21763032 0.32160761 -407.99056 0 99700 -407.99056 -407.99056 0.035019458 0.10904114 0.040515314 -0.044498074 -407.99056 0 99800 -407.99056 -407.99056 0.0083649975 0.011812236 0.0096612899 0.003621467 -407.99056 0 99900 -407.99056 -407.99056 0.00014256545 0.00012667814 -4.7104942e-05 0.00034812314 -407.99056 0 99901 -407.99056 -407.99056 -1.5932434e-05 -7.7485654e-05 0.00020580945 -0.0001761211 -407.99056 0 Loop time of 0.222606 on 1 procs for 465 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.990527882 -407.990563877 -407.990563877 Force two-norm initial, final = 0.141439 3.42625e-07 Force max component initial, final = 0.123039 1.76443e-07 Final line search alpha, max atom move = 1 1.76443e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18151 | 0.18151 | 0.18151 | 0.0 | 81.54 Neigh | 0.0023861 | 0.0023861 | 0.0023861 | 0.0 | 1.07 Comm | 0.0094626 | 0.0094626 | 0.0094626 | 0.0 | 4.25 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.04 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.19 Other | | 0.02875 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 80.8448 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 : 99901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99901 -407.99841 -407.99841 -68.262818 5.6624417 -138.3131 -72.137799 -407.99841 0 100000 -407.99844 -407.99844 -0.57151323 0.050944028 -0.54950098 -1.2159827 -407.99844 0 100100 -407.99844 -407.99844 -0.044220044 -0.026854665 -0.043249622 -0.062555846 -407.99844 0 100200 -407.99844 -407.99844 0.00049832733 0.011106711 0.0010995841 -0.010711314 -407.99844 0 100300 -407.99844 -407.99844 -0.00060414361 -0.00028676725 -0.00052567726 -0.00099998632 -407.99844 0 100392 -407.99844 -407.99844 -4.7714208e-09 -1.370651e-08 -3.3575017e-09 2.749749e-09 -407.99844 0 Loop time of 0.210302 on 1 procs for 491 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.998407548 -407.998440103 -407.998440103 Force two-norm initial, final = 0.135665 2.40166e-11 Force max component initial, final = 0.118569 1.17489e-11 Final line search alpha, max atom move = 1 1.17489e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17486 | 0.17486 | 0.17486 | 0.0 | 83.15 Neigh | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.25 Comm | 0.0088041 | 0.0088041 | 0.0088041 | 0.0 | 4.19 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.17 Other | | 0.0257 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 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 : 100392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100392 -408.00579 -408.00579 -63.684123 9.5117314 -132.99355 -67.570554 -408.00579 0 100400 -408.00582 -408.00582 2.2394749 3.1959259 4.7358538 -1.213355 -408.00582 0 100500 -408.00582 -408.00582 0.07818102 0.172232 -0.21040811 0.27271918 -408.00582 0 100600 -408.00582 -408.00582 0.32640044 -0.065104127 0.40310634 0.6411991 -408.00582 0 100700 -408.00582 -408.00582 0.021727987 0.063895839 0.041230686 -0.039942563 -408.00582 0 100800 -408.00582 -408.00582 -0.0072978168 -0.0082810768 -0.0063972419 -0.0072151318 -408.00582 0 100900 -408.00582 -408.00582 0.00010555403 8.9652843e-05 0.00011045475 0.00011655451 -408.00582 0 101000 -408.00582 -408.00582 1.1735157e-07 1.1367815e-07 7.6589923e-08 1.6178663e-07 -408.00582 0 101094 -408.00582 -408.00582 3.0036151e-09 1.1714753e-09 3.9210612e-09 3.9183089e-09 -408.00582 0 Loop time of 0.29769 on 1 procs for 702 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.0057907 -408.005819909 -408.005819909 Force two-norm initial, final = 0.129847 5.40032e-12 Force max component initial, final = 0.114004 3.36128e-12 Final line search alpha, max atom move = 1 3.36128e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24755 | 0.24755 | 0.24755 | 0.0 | 83.16 Neigh | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.27 Comm | 0.01164 | 0.01164 | 0.01164 | 0.0 | 3.91 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.04 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.18 Other | | 0.03703 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3166 ave 3166 max 3166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 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 : 101094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101094 -408.01266 -408.01266 -59.022012 13.33272 -127.55685 -62.841904 -408.01266 0 101100 -408.01268 -408.01268 -49.750801 -48.026919 -70.944563 -30.280921 -408.01268 0 101200 -408.01269 -408.01269 -0.69152283 -0.78467063 -0.079971717 -1.2099262 -408.01269 0 101300 -408.01269 -408.01269 -0.018850646 -0.027020178 -0.017227077 -0.012304682 -408.01269 0 101400 -408.01269 -408.01269 -0.016789558 -0.017749707 -0.0095701901 -0.023048777 -408.01269 0 101500 -408.01269 -408.01269 -0.0072704929 -0.0085660668 -0.004670553 -0.0085748588 -408.01269 0 101600 -408.01269 -408.01269 -1.4035299e-07 -1.0721205e-06 -5.520207e-07 1.2030822e-06 -408.01269 0 101686 -408.01269 -408.01269 5.6627619e-09 1.7318792e-09 6.4971064e-09 8.7593002e-09 -408.01269 0 Loop time of 0.249689 on 1 procs for 592 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.012663478 -408.01268948 -408.01268948 Force two-norm initial, final = 0.123994 1.87076e-11 Force max component initial, final = 0.109338 7.50802e-12 Final line search alpha, max atom move = 1 7.50802e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20683 | 0.20683 | 0.20683 | 0.0 | 82.84 Neigh | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.61 Comm | 0.010003 | 0.010003 | 0.010003 | 0.0 | 4.01 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.17 Other | | 0.03083 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 101686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101686 -408.01901 -408.01901 -54.268151 17.135229 -121.99864 -57.941037 -408.01901 0 101700 -408.01903 -408.01903 -2.3914632 6.4659843 11.202148 -24.842522 -408.01903 0 101800 -408.01904 -408.01904 0.18681046 -0.33033093 -0.48921 1.3799723 -408.01904 0 101900 -408.01904 -408.01904 0.33345601 0.94588998 0.32123813 -0.26676007 -408.01904 0 102000 -408.01904 -408.01904 0.20165549 0.2005078 0.0089928067 0.39546588 -408.01904 0 102100 -408.01904 -408.01904 -0.075564098 -0.10076039 -0.081854834 -0.044077072 -408.01904 0 102200 -408.01904 -408.01904 0.0020128503 0.0068486406 -0.0076314646 0.006821375 -408.01904 0 102300 -408.01904 -408.01904 -2.177679e-05 0.00048666627 -0.00081299861 0.00026100197 -408.01904 0 102400 -408.01904 -408.01904 4.5195428e-05 -6.7345166e-05 4.6467472e-05 0.00015646398 -408.01904 0 102500 -408.01904 -408.01904 -6.4972374e-09 1.197565e-07 5.4204437e-07 -6.8129258e-07 -408.01904 0 102503 -408.01904 -408.01904 1.2167716e-08 -2.4925987e-08 -4.5145416e-07 5.128833e-07 -408.01904 0 Loop time of 0.342651 on 1 procs for 817 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.019013674 -408.019036584 -408.019036584 Force two-norm initial, final = 0.118119 5.87399e-10 Force max component initial, final = 0.10457 4.39601e-10 Final line search alpha, max atom move = 1 4.39601e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28486 | 0.28486 | 0.28486 | 0.0 | 83.13 Neigh | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.30 Comm | 0.01342 | 0.01342 | 0.01342 | 0.0 | 3.92 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.04 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.18 Other | | 0.04262 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 102503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102503 -408.02483 -408.02483 -49.413608 20.929814 -116.31385 -52.856792 -408.02483 0 102600 -408.02485 -408.02485 0.29761224 -0.52053183 -0.58643693 1.9998055 -408.02485 0 102700 -408.02485 -408.02485 -0.4964265 -1.3319226 -0.1069523 -0.050404567 -408.02485 0 102800 -408.02485 -408.02485 0.041057858 0.31346824 0.0010595114 -0.19135418 -408.02485 0 102900 -408.02485 -408.02485 0.030353246 0.019284497 0.12515172 -0.053376483 -408.02485 0 103000 -408.02485 -408.02485 0.0016689081 0.002446653 -0.0049326829 0.0074927542 -408.02485 0 103100 -408.02485 -408.02485 -2.6936885e-06 -4.9486832e-06 -2.0708397e-06 -1.0615426e-06 -408.02485 0 103200 -408.02485 -408.02485 -1.6298819e-07 -2.1321035e-07 -1.229502e-07 -1.5280404e-07 -408.02485 0 103300 -408.02485 -408.02485 -6.4955388e-10 1.6130919e-09 -7.872513e-10 -2.7745022e-09 -408.02485 0 103325 -408.02485 -408.02485 1.6390152e-09 -1.0314783e-09 4.369941e-09 1.578583e-09 -408.02485 0 Loop time of 0.370457 on 1 procs for 822 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.024830718 -408.024850686 -408.024850686 Force two-norm initial, final = 0.112243 4.51668e-12 Force max component initial, final = 0.0996937 3.74564e-12 Final line search alpha, max atom move = 1 3.74564e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30744 | 0.30744 | 0.30744 | 0.0 | 82.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014494 | 0.014494 | 0.014494 | 0.0 | 3.91 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.04 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.17 Other | | 0.04774 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103325 -408.03011 -408.03011 -44.449215 24.727572 -110.49733 -47.577887 -408.03011 0 103400 -408.03012 -408.03012 -0.56839172 -0.83829839 0.16405581 -1.0309326 -408.03012 0 103500 -408.03012 -408.03012 -8.4832933e-05 0.005142614 -0.00542878 3.16672e-05 -408.03012 0 103502 -408.03012 -408.03012 -0.0045461694 -0.013583931 -0.0081247696 0.0080701928 -408.03012 0 Loop time of 0.0764329 on 1 procs for 177 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.030105853 -408.030123044 -408.030123044 Force two-norm initial, final = 0.106396 1.82899e-05 Force max component initial, final = 0.0947052 1.16417e-05 Final line search alpha, max atom move = 1 1.16417e-05 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062476 | 0.062476 | 0.062476 | 0.0 | 81.74 Neigh | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 2.01 Comm | 0.0030372 | 0.0030372 | 0.0030372 | 0.0 | 3.97 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.19 Other | | 0.009216 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9369 ave 9369 max 9369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9369 Ave neighs/atom = 80.7672 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 : 103502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103502 -408.03483 -408.03483 -39.36976 28.526802 -104.55175 -42.084336 -408.03483 0 103600 -408.03485 -408.03485 0.55345622 1.0241691 0.91729049 -0.28109091 -408.03485 0 103700 -408.03485 -408.03485 -0.08799616 -0.30877503 -0.54736309 0.59214964 -408.03485 0 103800 -408.03485 -408.03485 0.0125161 -0.042642404 -0.075832193 0.1560229 -408.03485 0 103900 -408.03485 -408.03485 0.036757718 0.08090647 0.021843903 0.0075227808 -408.03485 0 104000 -408.03485 -408.03485 0.0028569922 0.0044363984 0.0011864887 0.0029480896 -408.03485 0 104100 -408.03485 -408.03485 2.2290622e-06 3.0788004e-05 -2.8688286e-05 4.5874693e-06 -408.03485 0 104200 -408.03485 -408.03485 3.0945572e-07 3.0939239e-07 6.0195669e-07 1.701807e-08 -408.03485 0 104300 -408.03485 -408.03485 -1.2428414e-08 -1.915495e-08 -1.7485557e-08 -6.4473451e-10 -408.03485 0 104350 -408.03485 -408.03485 1.0035282e-08 1.990767e-08 7.9105958e-09 2.2875801e-09 -408.03485 0 Loop time of 0.354443 on 1 procs for 848 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.034832214 -408.034846826 -408.034846826 Force two-norm initial, final = 0.100619 1.85565e-11 Force max component initial, final = 0.0896066 1.70608e-11 Final line search alpha, max atom move = 1 1.70608e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2958 | 0.2958 | 0.2958 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013847 | 0.013847 | 0.013847 | 0.0 | 3.91 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.17 Other | | 0.04408 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104350 -408.039 -408.039 -34.286646 32.35178 -98.548681 -36.663037 -408.039 0 104400 -408.03902 -408.03902 0.56607457 0.42209709 0.40193226 0.87419435 -408.03902 0 104500 -408.03902 -408.03902 0.070601323 0.19065803 -0.40234109 0.42348703 -408.03902 0 104600 -408.03902 -408.03902 -0.062946731 -0.10564198 -0.028487072 -0.054711143 -408.03902 0 104700 -408.03902 -408.03902 0.063676542 0.066242519 0.079292065 0.045495041 -408.03902 0 104800 -408.03902 -408.03902 -0.00083506634 -0.00099341446 -0.0011383972 -0.00037338734 -408.03902 0 104900 -408.03902 -408.03902 -2.8778978e-07 -1.9449946e-08 -5.201351e-07 -3.237843e-07 -408.03902 0 105000 -408.03902 -408.03902 3.9755038e-09 3.1344436e-09 2.8544785e-09 5.9375893e-09 -408.03902 0 105006 -408.03902 -408.03902 -4.3743963e-08 -3.6178835e-08 -5.0352602e-08 -4.4700451e-08 -408.03902 0 Loop time of 0.276025 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.039004878 -408.039017174 -408.039017174 Force two-norm initial, final = 0.0951203 6.55844e-11 Force max component initial, final = 0.0844594 4.31554e-11 Final line search alpha, max atom move = 1 4.31554e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22944 | 0.22944 | 0.22944 | 0.0 | 83.12 Neigh | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.37 Comm | 0.010927 | 0.010927 | 0.010927 | 0.0 | 3.96 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.18 Other | | 0.03406 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9373 ave 9373 max 9373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9373 Ave neighs/atom = 80.8017 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 : 105006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105006 -408.04262 -408.04262 -29.483545 36.115838 -92.798812 -31.767662 -408.04262 0 105100 -408.04263 -408.04263 0.27960282 0.59117151 0.29800135 -0.050364414 -408.04263 0 105200 -408.04263 -408.04263 0.16538084 0.3230465 -0.080981411 0.25407743 -408.04263 0 105300 -408.04263 -408.04263 0.1224918 0.10634533 -0.079006457 0.34013652 -408.04263 0 105400 -408.04263 -408.04263 0.0019504252 -0.00075203092 0.013221015 -0.0066177085 -408.04263 0 105500 -408.04263 -408.04263 0.00066303438 -0.0022182874 0.0070851844 -0.0028777939 -408.04263 0 105600 -408.04263 -408.04263 -0.00013102753 -0.00020160934 -0.00049832079 0.00030684754 -408.04263 0 105700 -408.04263 -408.04263 2.1305662e-05 2.8935619e-05 3.3822869e-05 1.1584987e-06 -408.04263 0 105752 -408.04263 -408.04263 9.5850706e-08 9.1704249e-08 1.0417323e-07 9.1674642e-08 -408.04263 0 Loop time of 0.315127 on 1 procs for 746 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.042620039 -408.042630364 -408.042630364 Force two-norm initial, final = 0.0902807 4.62155e-10 Force max component initial, final = 0.0795296 1.14673e-10 Final line search alpha, max atom move = 1 1.14673e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2625 | 0.2625 | 0.2625 | 0.0 | 83.30 Neigh | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.16 Comm | 0.012298 | 0.012298 | 0.012298 | 0.0 | 3.90 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.19 Other | | 0.03913 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 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 : 105752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105752 -408.04568 -408.04568 -24.663756 39.897384 -87.070994 -26.817656 -408.04568 0 105800 -408.04568 -408.04568 -0.44641121 -0.63654384 -0.42483764 -0.27785214 -408.04568 0 105900 -408.04568 -408.04568 -0.22080033 0.079312729 -0.40244123 -0.33927249 -408.04568 0 106000 -408.04568 -408.04568 -0.10772234 -0.010783909 -0.1725373 -0.1398458 -408.04568 0 106100 -408.04568 -408.04568 -0.14012086 -0.16771461 -0.027449668 -0.22519829 -408.04568 0 106200 -408.04568 -408.04568 0.00067448833 -0.0019786331 0.0047786365 -0.00077653846 -408.04568 0 106211 -408.04568 -408.04568 -0.00071680959 -0.00053152537 -0.00073170182 -0.0008872016 -408.04568 0 Loop time of 0.193857 on 1 procs for 459 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 = -408.045675293 -408.045683864 -408.045683864 Force two-norm initial, final = 0.0858101 1.10683e-06 Force max component initial, final = 0.0746193 7.60317e-07 Final line search alpha, max atom move = 1 7.60317e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16128 | 0.16128 | 0.16128 | 0.0 | 83.20 Neigh | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.26 Comm | 0.0076029 | 0.0076029 | 0.0076029 | 0.0 | 3.92 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.03 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.18 Other | | 0.02404 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 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 : 106211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106211 -408.04817 -408.04817 -19.811882 43.738948 -81.45715 -21.717443 -408.04817 0 106300 -408.04818 -408.04818 0.75482159 0.91531368 0.16690786 1.1822432 -408.04818 0 106400 -408.04818 -408.04818 0.88315428 0.21048792 1.0000168 1.4389581 -408.04818 0 106500 -408.04818 -408.04818 0.14015825 0.18994359 -0.15896195 0.38949312 -408.04818 0 106600 -408.04818 -408.04818 5.8743677e-06 0.030850022 -0.0031446192 -0.02768778 -408.04818 0 106700 -408.04818 -408.04818 -5.647136e-05 -0.00099089711 -0.00017260403 0.00099408706 -408.04818 0 106800 -408.04818 -408.04818 0.0003366512 -0.00043987645 0.00059012114 0.00085970892 -408.04818 0 106889 -408.04818 -408.04818 6.7194254e-05 0.00011751486 4.3593763e-05 4.0474143e-05 -408.04818 0 Loop time of 0.285611 on 1 procs for 678 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.048169976 -408.048177014 -408.048177014 Force two-norm initial, final = 0.0818399 1.13475e-07 Force max component initial, final = 0.0698071 1.00702e-07 Final line search alpha, max atom move = 1 1.00702e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23812 | 0.23812 | 0.23812 | 0.0 | 83.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011186 | 0.011186 | 0.011186 | 0.0 | 3.92 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.17 Other | | 0.03575 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106889 -408.0501 -408.0501 -15.719464 47.027876 -77.41649 -16.769777 -408.0501 0 106900 -408.05011 -408.05011 4.142524 5.9526241 5.1141994 1.3607485 -408.05011 0 107000 -408.05011 -408.05011 -0.059503343 -0.0076945343 0.053883933 -0.22469943 -408.05011 0 107100 -408.05011 -408.05011 -0.0091540096 -0.0096097908 -0.011613117 -0.0062391211 -408.05011 0 107200 -408.05011 -408.05011 -9.9283437e-06 -4.0021656e-05 6.8009205e-05 -5.777258e-05 -408.05011 0 107300 -408.05011 -408.05011 -8.9903161e-09 3.0280299e-07 -1.156286e-06 8.2651205e-07 -408.05011 0 107400 -408.05011 -408.05011 4.4494396e-09 -1.1707218e-08 2.8353322e-08 -3.2977856e-09 -408.05011 0 107409 -408.05011 -408.05011 -3.1065584e-10 1.0526744e-08 -1.0479962e-08 -9.7874948e-10 -408.05011 0 Loop time of 0.247582 on 1 procs for 520 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.05010446 -408.050110241 -408.050110241 Force two-norm initial, final = 0.0792773 1.29926e-11 Force max component initial, final = 0.0663433 9.02055e-12 Final line search alpha, max atom move = 1 9.02055e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20484 | 0.20484 | 0.20484 | 0.0 | 82.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098116 | 0.0098116 | 0.0098116 | 0.0 | 3.96 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.18 Other | | 0.03238 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3166 ave 3166 max 3166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107409 -408.05148 -408.05148 -10.563256 52.640868 -73.378387 -10.95225 -408.05148 0 107500 -408.05148 -408.05148 0.10603983 0.15674408 0.10904634 0.052329063 -408.05148 0 107600 -408.05148 -408.05148 0.0052617902 0.0061810683 0.0056353855 0.0039689168 -408.05148 0 107696 -408.05148 -408.05148 0.00048944833 0.0011147725 -5.7071338e-05 0.00041064386 -408.05148 0 Loop time of 0.119695 on 1 procs for 287 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.05147621 -408.051481045 -408.051481045 Force two-norm initial, final = 0.0781909 1.04151e-06 Force max component initial, final = 0.0628821 9.55258e-07 Final line search alpha, max atom move = 1 9.55258e-07 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099425 | 0.099425 | 0.099425 | 0.0 | 83.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047636 | 0.0047636 | 0.0047636 | 0.0 | 3.98 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.03 Modify | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.18 Other | | 0.01525 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3166 ave 3166 max 3166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107696 -408.05227 -408.05227 -3.1808995 62.855614 -69.008686 -3.3896266 -408.05227 0 107700 -408.05227 -408.05227 7.7066234 8.2507993 6.6379621 8.2311088 -408.05227 0 107800 -408.05227 -408.05227 0.40530274 0.51648901 0.39404591 0.30537328 -408.05227 0 107900 -408.05227 -408.05227 0.14754141 0.16867142 0.077105194 0.19684762 -408.05227 0 108000 -408.05227 -408.05227 0.21017642 0.16551658 0.19040909 0.2746036 -408.05227 0 108100 -408.05227 -408.05227 -0.13537846 -0.27625561 0.081371695 -0.21125148 -408.05227 0 108148 -408.05227 -408.05227 -0.024855405 -0.029873213 -0.018859691 -0.025833313 -408.05227 0 Loop time of 0.185684 on 1 procs for 452 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.052268562 -408.052273274 -408.052273274 Force two-norm initial, final = 0.0802303 4.61299e-05 Force max component initial, final = 0.0591369 2.55984e-05 Final line search alpha, max atom move = 1 2.55984e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15458 | 0.15458 | 0.15458 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073054 | 0.0073054 | 0.0073054 | 0.0 | 3.93 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.17 Other | | 0.02343 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108148 -408.05246 -408.05246 4.5050144 73.55169 -65.134959 5.0983122 -408.05246 0 108200 -408.05246 -408.05246 0.63685313 0.84892884 0.13303062 0.92859992 -408.05246 0 108300 -408.05246 -408.05246 0.0055143427 -0.0078135589 0.058246098 -0.033889511 -408.05246 0 108400 -408.05246 -408.05246 0.024068772 0.04645423 0.018713815 0.0070382711 -408.05246 0 108500 -408.05246 -408.05246 0.00013938492 0.00025115702 -0.00057181858 0.00073881632 -408.05246 0 108600 -408.05246 -408.05246 9.3997319e-08 9.2432367e-07 -1.0300558e-06 3.877241e-07 -408.05246 0 108650 -408.05246 -408.05246 1.1414485e-08 5.2746418e-09 6.3598851e-09 2.2608928e-08 -408.05246 0 Loop time of 0.20406 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.052457785 -408.052463437 -408.052463437 Force two-norm initial, final = 0.0845476 2.77707e-11 Force max component initial, final = 0.0630298 1.93747e-11 Final line search alpha, max atom move = 1 1.93747e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16947 | 0.16947 | 0.16947 | 0.0 | 83.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081594 | 0.0081594 | 0.0081594 | 0.0 | 4.00 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.19 Other | | 0.02597 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9371 Ave neighs/atom = 80.7845 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:00:45 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26136 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 2 1 38 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) = 4.347 | 4.347 | 4.347 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -407.21829 -407.21829 1109.3303 -1946.8987 -1946.8987 7221.7884 -407.21829 0 100 -407.55308 -407.55308 -108.14673 78.387943 42.158114 -444.98624 -407.55308 0 200 -407.55523 -407.55523 -2.1045078 10.121279 14.522201 -30.957003 -407.55523 0 300 -407.55621 -407.55621 5.7112454 4.1866337 4.8785931 8.0685094 -407.55621 0 400 -407.55626 -407.55626 2.4254969 6.5704972 -2.4298603 3.1358538 -407.55626 0 500 -408.08086 -408.08086 -153.96559 348.85561 -216.95908 -593.79329 -408.08086 0 600 -408.13706 -408.13706 -251.65773 -614.29481 300.73707 -441.41545 -408.13706 0 700 -408.15736 -408.15736 -368.3661 -173.725 -484.92491 -446.44839 -408.15736 0 800 -408.17016 -408.17016 -281.73331 -525.18621 -180.48056 -139.53316 -408.17016 0 900 -408.17849 -408.17849 -40.476384 -4.8528544 -114.43689 -2.139413 -408.17849 0 1000 -408.19374 -408.19374 -284.96919 187.61231 -429.00638 -613.51349 -408.19374 0 1100 -408.1966 -408.1966 -16.059266 221.69976 -155.04856 -114.829 -408.1966 0 1200 -408.19801 -408.19801 -20.961443 -17.036971 74.970331 -120.81769 -408.19801 0 1300 -408.1983 -408.1983 5.3530254 -6.2775693 10.268687 12.067959 -408.1983 0 1400 -408.19858 -408.19858 -21.701372 -14.199805 -51.059611 0.15530005 -408.19858 0 1500 -408.19925 -408.19925 -3.4955044 -1.0178591 -3.9927711 -5.4758831 -408.19925 0 1600 -408.19932 -408.19932 -6.5120129 -6.2285304 -7.7394657 -5.5680426 -408.19932 0 1700 -408.19933 -408.19933 -1.3535672 -6.6281434 -1.7332775 4.3007191 -408.19933 0 1800 -408.19938 -408.19938 -0.03336768 -1.8973907 0.25416265 1.543125 -408.19938 0 1900 -408.19939 -408.19939 0.76055947 -0.8038382 2.3662171 0.71929947 -408.19939 0 2000 -408.1994 -408.1994 -0.23494517 -0.017961954 -0.32328369 -0.36358988 -408.1994 0 2100 -408.19941 -408.19941 4.0716722 5.5247671 3.2115077 3.478742 -408.19941 0 2200 -408.19941 -408.19941 1.5587156 1.3443864 1.5211354 1.810625 -408.19941 0 2300 -408.19941 -408.19941 -0.62287056 -0.020153093 -1.9560596 0.10760101 -408.19941 0 2400 -408.19941 -408.19941 -2.4185301 -1.443696 -4.7234032 -1.0884913 -408.19941 0 2500 -408.19942 -408.19942 -3.4406815 -1.4190493 -5.8242978 -3.0786973 -408.19942 0 2600 -408.19942 -408.19942 0.38903642 0.37330864 0.080674562 0.71312606 -408.19942 0 2700 -408.19942 -408.19942 0.20194451 -0.037693104 0.21737522 0.42615142 -408.19942 0 2737 -408.19942 -408.19942 -0.048618821 -0.056736139 -0.056174879 -0.032945444 -408.19942 0 Loop time of 1.31785 on 1 procs for 2737 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.218287114 -408.199415459 -408.199415459 Force two-norm initial, final = 7.23547 9.14317e-05 Force max component initial, final = 6.17529 4.86709e-05 Final line search alpha, max atom move = 1 4.86709e-05 Iterations, force evaluations = 2737 5475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86803 | 0.86803 | 0.86803 | 0.0 | 65.87 Neigh | 0.22828 | 0.22828 | 0.22828 | 0.0 | 17.32 Comm | 0.068481 | 0.068481 | 0.068481 | 0.0 | 5.20 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1527 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9393 Ave neighs/atom = 80.9741 Neighbor list builds = 940 Dangerous builds = 551 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2737 -407.26686 -407.26686 1223.6896 2073.0989 -4971.6932 6569.6633 -407.26686 0 2800 -407.52191 -407.52191 -1344.8488 -2277.6199 -736.02049 -1020.9061 -407.52191 0 2900 -408.00352 -408.00352 -362.97115 271.23923 -296.3567 -1063.796 -408.00352 0 3000 -408.06092 -408.06092 195.77608 398.36027 -172.54533 361.5133 -408.06092 0 3100 -408.08537 -408.08537 -168.73261 -184.48692 -132.82198 -188.88893 -408.08537 0 3200 -408.0944 -408.0944 -39.267563 -63.882763 1.2385193 -55.158446 -408.0944 0 3300 -408.10273 -408.10273 460.9622 331.427 644.56629 406.89332 -408.10273 0 3400 -408.10405 -408.10405 9.2347567 15.535996 18.123239 -5.9549655 -408.10405 0 3500 -408.10494 -408.10494 -25.258368 -33.96618 -16.444642 -25.364281 -408.10494 0 3600 -408.1053 -408.1053 -15.040986 -61.146333 -1.8069257 17.8303 -408.1053 0 3700 -408.10641 -408.10641 -2.5258977 -3.8024361 -1.956331 -1.818926 -408.10641 0 3800 -408.10645 -408.10645 -2.8438836 -1.9289058 -3.455665 -3.1470802 -408.10645 0 3900 -408.10647 -408.10647 -13.411519 -15.131301 -14.074188 -11.029067 -408.10647 0 4000 -408.10648 -408.10648 3.0636904 1.0452911 4.3017804 3.8439996 -408.10648 0 4100 -408.10648 -408.10648 -0.058647306 3.1154351 -7.6929863 4.4016092 -408.10648 0 4200 -408.10648 -408.10648 -0.10496687 -0.38149929 0.1933601 -0.12676143 -408.10648 0 4300 -408.10649 -408.10649 -1.1019795 -3.6089285 1.5396824 -1.2366924 -408.10649 0 4400 -408.10649 -408.10649 -0.017873267 -0.10036585 0.029972922 0.01677313 -408.10649 0 4500 -408.10649 -408.10649 0.016318142 0.01798113 -0.076170208 0.10714351 -408.10649 0 4600 -408.10649 -408.10649 0.0515052 0.07065568 0.093339969 -0.0094800503 -408.10649 0 4699 -408.10649 -408.10649 0.020085889 0.020667574 0.021912973 0.017677119 -408.10649 0 Loop time of 1.03601 on 1 procs for 1962 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.266860188 -408.106489411 -408.106489411 Force two-norm initial, final = 7.68979 3.0473e-05 Force max component initial, final = 5.62123 1.88195e-05 Final line search alpha, max atom move = 1 1.88195e-05 Iterations, force evaluations = 1962 3924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70495 | 0.70495 | 0.70495 | 0.0 | 68.04 Neigh | 0.16497 | 0.16497 | 0.16497 | 0.0 | 15.92 Comm | 0.049871 | 0.049871 | 0.049871 | 0.0 | 4.81 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1159 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 581 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4699 -407.59202 -407.59202 2951.0467 -1514.9676 5324.8335 5043.2743 -407.59202 0 4700 -407.60107 -407.60107 -2083.6976 -4111.3022 -437.40789 -1702.3827 -407.60107 0 4800 -407.67974 -407.67974 -40.521706 -58.441639 25.207107 -88.330586 -407.67974 0 4900 -407.68037 -407.68037 -3.2749596 -5.0412978 1.8142054 -6.5977865 -407.68037 0 5000 -407.68039 -407.68039 0.63927249 1.4199477 1.4135533 -0.91568352 -407.68039 0 5100 -407.6804 -407.6804 0.1668166 0.041872481 -0.100828 0.55940532 -407.6804 0 5200 -407.6804 -407.6804 -0.028539437 -0.020556597 -0.0165903 -0.048471414 -407.6804 0 5300 -407.6804 -407.6804 -0.012703386 0.019286247 -0.050503951 -0.0068924525 -407.6804 0 5400 -407.6804 -407.6804 -0.005122179 -0.0085790601 0.021466975 -0.028254452 -407.6804 0 5421 -407.6804 -407.6804 -0.00056783855 0.012512273 -0.022193638 0.0079778488 -407.6804 0 Loop time of 0.331356 on 1 procs for 722 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.592019633 -407.68039628 -407.68039628 Force two-norm initial, final = 6.49199 2.30576e-05 Force max component initial, final = 4.55992 1.90038e-05 Final line search alpha, max atom move = 1 1.90038e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23905 | 0.23905 | 0.23905 | 0.0 | 72.14 Neigh | 0.035954 | 0.035954 | 0.035954 | 0.0 | 10.85 Comm | 0.015639 | 0.015639 | 0.015639 | 0.0 | 4.72 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.04 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.16 Other | | 0.04006 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 141 Dangerous builds = 86 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5421 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5421 -407.67988 -407.67988 4.1337222 -1.8975224 1.6803542 12.618335 -407.67988 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 5421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5421 -407.67988 -407.67988 4.1337222 -1.8975224 1.6803542 12.618335 -407.67988 0 5500 -407.67989 -407.67989 -1.4288554 -1.2061984 -1.3133837 -1.7669841 -407.67989 0 5600 -407.67989 -407.67989 -0.049597208 -0.58515393 0.46258697 -0.026224658 -407.67989 0 5700 -407.67989 -407.67989 -0.053656294 -0.097579916 0.077096063 -0.14048503 -407.67989 0 5800 -407.67989 -407.67989 0.28603537 0.10935543 0.34251231 0.40623837 -407.67989 0 5900 -407.67989 -407.67989 -0.00043119489 0.015647899 -0.025932384 0.0089909005 -407.67989 0 6000 -407.67989 -407.67989 0.0017316922 0.0035337298 -0.00044883834 0.002110185 -407.67989 0 6096 -407.67989 -407.67989 8.9247288e-05 -0.00012399617 0.00021942744 0.0001723106 -407.67989 0 Loop time of 0.261461 on 1 procs for 675 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679883011 -407.679885429 -407.679885429 Force two-norm initial, final = 0.0118224 2.93839e-07 Force max component initial, final = 0.0108372 1.88455e-07 Final line search alpha, max atom move = 1 1.88455e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21248 | 0.21248 | 0.21248 | 0.0 | 81.27 Neigh | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.40 Comm | 0.011393 | 0.011393 | 0.011393 | 0.0 | 4.36 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.19 Other | | 0.03596 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6096 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6096 -407.67966 -407.67966 2.4191676 -2.1252412 -1.2156206 10.598365 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 6096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6096 -407.67966 -407.67966 2.4191676 -2.1252412 -1.2156206 10.598365 -407.67966 0 6100 -407.67966 -407.67966 -12.566691 -22.126747 -18.408631 2.8353042 -407.67966 0 6200 -407.67967 -407.67967 0.1494865 0.25414082 0.04138253 0.15293615 -407.67967 0 6300 -407.67967 -407.67967 0.0038534353 0.013954239 0.0023918534 -0.0047857861 -407.67967 0 6356 -407.67967 -407.67967 0.0090698559 0.010633328 0.020414808 -0.0038385688 -407.67967 0 Loop time of 0.101398 on 1 procs for 260 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 = -407.679663341 -407.679665629 -407.679665629 Force two-norm initial, final = 0.0102091 2.04698e-05 Force max component initial, final = 0.0091024 1.75333e-05 Final line search alpha, max atom move = 1 1.75333e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081552 | 0.081552 | 0.081552 | 0.0 | 80.43 Neigh | 0.0015032 | 0.0015032 | 0.0015032 | 0.0 | 1.48 Comm | 0.0044427 | 0.0044427 | 0.0044427 | 0.0 | 4.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.04 Modify | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.18 Other | | 0.01368 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6356 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6356 -407.67973 -407.67973 0.72212898 -2.3240767 -4.105734 8.5961975 -407.67973 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 6356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6356 -407.67973 -407.67973 0.72212898 -2.3240767 -4.105734 8.5961975 -407.67973 0 6400 -407.67974 -407.67974 2.7984385 1.8141852 2.6663311 3.9147991 -407.67974 0 6500 -407.67974 -407.67974 0.39419016 0.46234518 -0.05409963 0.77432493 -407.67974 0 6502 -407.67974 -407.67974 -0.063403748 -0.1073336 -0.072885376 -0.0099922641 -407.67974 0 Loop time of 0.0586162 on 1 procs for 146 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679734325 -407.679736523 -407.679736523 Force two-norm initial, final = 0.00937111 0.000135041 Force max component initial, final = 0.00738287 9.21839e-05 Final line search alpha, max atom move = 1 9.21839e-05 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047463 | 0.047463 | 0.047463 | 0.0 | 80.97 Neigh | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.83 Comm | 0.002543 | 0.002543 | 0.002543 | 0.0 | 4.34 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.04 Modify | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.20 Other | | 0.007979 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6502 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6502 -407.67966 -407.67966 -0.34137187 0.94157946 2.21118 -4.1768751 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 6502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6502 -407.67966 -407.67966 -0.34137187 0.94157946 2.21118 -4.1768751 -407.67966 0 6600 -407.67966 -407.67966 -0.30504665 -0.173724 -0.1606286 -0.58078736 -407.67966 0 6700 -407.67966 -407.67966 -0.036462069 0.20535226 -0.050349015 -0.26438945 -407.67966 0 6800 -407.67966 -407.67966 -0.0119227 -0.02511955 -0.0018148661 -0.0088336824 -407.67966 0 6900 -407.67966 -407.67966 -0.0041499339 -0.004154155 -0.003649564 -0.0046460827 -407.67966 0 7000 -407.67966 -407.67966 5.717243e-06 1.0011982e-05 -2.9039282e-06 1.0043675e-05 -407.67966 0 7100 -407.67966 -407.67966 2.7635806e-09 5.4826775e-09 5.4591507e-09 -2.6510864e-09 -407.67966 0 7168 -407.67966 -407.67966 1.4280129e-09 2.7217708e-09 6.6738178e-09 -5.1115499e-09 -407.67966 0 Loop time of 0.253039 on 1 procs for 666 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679664234 -407.679664761 -407.679664761 Force two-norm initial, final = 0.00461938 7.80373e-12 Force max component initial, final = 0.00358733 5.73182e-12 Final line search alpha, max atom move = 1 5.73182e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20654 | 0.20654 | 0.20654 | 0.0 | 81.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011106 | 0.011106 | 0.011106 | 0.0 | 4.39 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.21 Other | | 0.0348 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7168 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7168 -407.67967 -407.67967 -0.70549927 0.99436747 1.5545286 -4.6653939 -407.67967 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 7168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7168 -407.67967 -407.67967 -0.70549927 0.99436747 1.5545286 -4.6653939 -407.67967 0 7200 -407.67967 -407.67967 0.025971126 0.18506197 -0.33295983 0.22581123 -407.67967 0 7300 -407.67967 -407.67967 0.37651288 0.36397371 0.51238447 0.25318045 -407.67967 0 7400 -407.67967 -407.67967 0.092180725 0.056056102 0.19984631 0.020639765 -407.67967 0 7500 -407.67967 -407.67967 0.22386231 0.049687935 0.37882958 0.2430694 -407.67967 0 7600 -407.67967 -407.67967 0.010733862 0.0067286749 0.013182266 0.012290645 -407.67967 0 7700 -407.67967 -407.67967 -2.1885614e-05 5.5445685e-06 -1.5442306e-05 -5.5759104e-05 -407.67967 0 7800 -407.67967 -407.67967 7.2247125e-09 6.5029978e-09 5.8349721e-09 9.3361677e-09 -407.67967 0 7890 -407.67967 -407.67967 7.7227913e-10 -2.519437e-10 -1.0987796e-11 2.5797689e-09 -407.67967 0 Loop time of 0.283063 on 1 procs for 722 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679665071 -407.679665629 -407.679665629 Force two-norm initial, final = 0.00477518 3.26648e-12 Force max component initial, final = 0.00400689 2.21565e-12 Final line search alpha, max atom move = 1 2.21565e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23002 | 0.23002 | 0.23002 | 0.0 | 81.26 Neigh | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.18 Comm | 0.012417 | 0.012417 | 0.012417 | 0.0 | 4.39 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.19 Other | | 0.03951 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7890 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7890 -407.67966 -407.67966 0.37181666 -0.52750311 -0.72270139 2.3656545 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 7890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7890 -407.67966 -407.67966 0.37181666 -0.52750311 -0.72270139 2.3656545 -407.67966 0 7900 -407.67966 -407.67966 0.20884077 0.32833819 0.11859927 0.17958485 -407.67966 0 8000 -407.67966 -407.67966 0.047491821 0.084125095 -0.00061542755 0.058965795 -407.67966 0 8100 -407.67966 -407.67966 0.013477813 0.021309539 0.039723758 -0.020599858 -407.67966 0 8200 -407.67966 -407.67966 -0.00017270233 0.00044634528 -0.0015108964 0.00054644418 -407.67966 0 8249 -407.67966 -407.67966 2.1116903e-06 2.2964059e-06 1.8086009e-06 2.2300642e-06 -407.67966 0 Loop time of 0.135763 on 1 procs for 359 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679655973 -407.679656113 -407.679656113 Force two-norm initial, final = 0.00240314 7.02153e-09 Force max component initial, final = 0.00203175 1.97228e-09 Final line search alpha, max atom move = 1 1.97228e-09 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11065 | 0.11065 | 0.11065 | 0.0 | 81.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059254 | 0.0059254 | 0.0059254 | 0.0 | 4.36 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.04 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.19 Other | | 0.01888 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8249 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8249 -407.67966 -407.67966 0.26549464 -0.54048066 -0.90441031 2.2413749 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 8249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8249 -407.67966 -407.67966 0.26549464 -0.54048066 -0.90441031 2.2413749 -407.67966 0 8300 -407.67966 -407.67966 -0.02705971 0.0029134388 -0.058805082 -0.025287488 -407.67966 0 8400 -407.67966 -407.67966 -0.0021544244 -0.0014975152 -0.0032895841 -0.0016761738 -407.67966 0 8428 -407.67966 -407.67966 -0.019029784 -0.024815359 -0.0079369681 -0.024337026 -407.67966 0 Loop time of 0.0681038 on 1 procs for 179 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679664622 -407.679664761 -407.679664761 Force two-norm initial, final = 0.00236251 3.1473e-05 Force max component initial, final = 0.00192501 2.13128e-05 Final line search alpha, max atom move = 1 2.13128e-05 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055677 | 0.055677 | 0.055677 | 0.0 | 81.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029297 | 0.0029297 | 0.0029297 | 0.0 | 4.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.15 Other | | 0.009377 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8428 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8428 -407.67966 -407.67966 -0.14709264 0.23776792 0.45783154 -1.1368774 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 8428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8428 -407.67966 -407.67966 -0.14709264 0.23776792 0.45783154 -1.1368774 -407.67966 0 8500 -407.67966 -407.67966 -0.04238082 -0.086218201 -0.026751464 -0.014172793 -407.67966 0 8600 -407.67966 -407.67966 0.00063707174 0.00048866143 5.3718283e-05 0.0013688355 -407.67966 0 8700 -407.67966 -407.67966 -2.2258805e-05 0.00068937986 -0.00040586184 -0.00035029443 -407.67966 0 8800 -407.67966 -407.67966 -2.5203205e-06 -2.8363198e-06 -2.0693164e-06 -2.6553253e-06 -407.67966 0 8900 -407.67966 -407.67966 4.4793187e-08 4.0486726e-08 6.5402144e-08 2.8490689e-08 -407.67966 0 9000 -407.67966 -407.67966 3.4900022e-11 -7.0515731e-10 -1.0985847e-09 1.908442e-09 -407.67966 0 9032 -407.67966 -407.67966 1.2023024e-09 1.3477812e-09 -3.5270792e-10 2.611834e-09 -407.67966 0 Loop time of 0.227023 on 1 procs for 604 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679658131 -407.679658167 -407.679658167 Force two-norm initial, final = 0.00118932 2.81235e-12 Force max component initial, final = 0.000976411 2.24318e-12 Final line search alpha, max atom move = 1 2.24318e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18496 | 0.18496 | 0.18496 | 0.0 | 81.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010036 | 0.010036 | 0.010036 | 0.0 | 4.42 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.20 Other | | 0.0315 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9032 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9032 -407.67966 -407.67966 -0.15457251 0.25941715 0.42040989 -1.1435446 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 9032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9032 -407.67966 -407.67966 -0.15457251 0.25941715 0.42040989 -1.1435446 -407.67966 0 9100 -407.67966 -407.67966 -0.058310941 -0.056976436 -0.00087750171 -0.11707889 -407.67966 0 9200 -407.67966 -407.67966 -0.0080817427 -0.011025733 -0.0075589349 -0.0056605605 -407.67966 0 9300 -407.67966 -407.67966 -5.2104259e-05 0.00013955012 -0.00076870174 0.00047283884 -407.67966 0 9400 -407.67966 -407.67966 1.5932574e-06 -3.5521073e-05 3.4457404e-05 5.8434414e-06 -407.67966 0 9500 -407.67966 -407.67966 9.5212129e-09 3.4402767e-09 6.0119363e-09 1.9111426e-08 -407.67966 0 9531 -407.67966 -407.67966 -9.9334021e-10 -2.332449e-09 -2.76191e-09 2.1143384e-09 -407.67966 0 Loop time of 0.187835 on 1 procs for 499 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679656078 -407.679656113 -407.679656113 Force two-norm initial, final = 0.00118703 5.34354e-12 Force max component initial, final = 0.000982137 2.37207e-12 Final line search alpha, max atom move = 1 2.37207e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15314 | 0.15314 | 0.15314 | 0.0 | 81.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082169 | 0.0082169 | 0.0082169 | 0.0 | 4.37 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.20 Other | | 0.02605 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9531 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9531 -407.67966 -407.67966 -0.18115899 0.25617524 0.37496954 -1.1746218 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 9531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9531 -407.67966 -407.67966 -0.18115899 0.25617524 0.37496954 -1.1746218 -407.67966 0 9600 -407.67966 -407.67966 -0.11841004 -0.23516709 -0.1279226 0.0078595676 -407.67966 0 9677 -407.67966 -407.67966 0.03829591 0.050215129 0.029438019 0.035234581 -407.67966 0 Loop time of 0.055654 on 1 procs for 146 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679658566 -407.6796586 -407.6796586 Force two-norm initial, final = 0.00119762 6.20821e-05 Force max component initial, final = 0.00100883 4.31274e-05 Final line search alpha, max atom move = 1 4.31274e-05 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045494 | 0.045494 | 0.045494 | 0.0 | 81.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024116 | 0.0024116 | 0.0024116 | 0.0 | 4.33 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.02 Modify | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.19 Other | | 0.007633 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9677 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9677 -407.67966 -407.67966 0.1300844 -0.079744182 -0.15462694 0.62462432 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 9677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9677 -407.67966 -407.67966 0.1300844 -0.079744182 -0.15462694 0.62462432 -407.67966 0 9700 -407.67966 -407.67966 0.0020753535 0.0040790481 -0.0010922145 0.0032392269 -407.67966 0 9800 -407.67966 -407.67966 -0.0004173616 0.0019705803 -0.0051424888 0.0019198238 -407.67966 0 9877 -407.67966 -407.67966 -2.9520225e-05 -2.1600011e-05 -5.0631992e-05 -1.6328672e-05 -407.67966 0 Loop time of 0.075331 on 1 procs for 200 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.67965678 -407.679656789 -407.679656789 Force two-norm initial, final = 0.000609654 5.0954e-08 Force max component initial, final = 0.00053646 4.34854e-08 Final line search alpha, max atom move = 1 4.34854e-08 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061421 | 0.061421 | 0.061421 | 0.0 | 81.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033028 | 0.0033028 | 0.0033028 | 0.0 | 4.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.23 Other | | 0.01042 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9877 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9877 -407.67966 -407.67966 0.085086146 -0.13081589 -0.1954899 0.58156423 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 9877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9877 -407.67966 -407.67966 0.085086146 -0.13081589 -0.1954899 0.58156423 -407.67966 0 9900 -407.67966 -407.67966 -0.21960657 -0.23001527 -0.32664635 -0.10215809 -407.67966 0 9957 -407.67966 -407.67966 0.0017818917 0.024158566 -0.010587546 -0.0082253446 -407.67966 0 Loop time of 0.030443 on 1 procs for 80 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679656105 -407.679656113 -407.679656113 Force two-norm initial, final = 0.00059696 2.64413e-05 Force max component initial, final = 0.000499478 2.07487e-05 Final line search alpha, max atom move = 1 2.07487e-05 Iterations, force evaluations = 80 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024833 | 0.024833 | 0.024833 | 0.0 | 81.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 4.41 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.03 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.17 Other | | 0.004205 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9957 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9957 -407.67966 -407.67966 0.080238596 -0.10746398 -0.21739623 0.56557599 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 9957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9957 -407.67966 -407.67966 0.080238596 -0.10746398 -0.21739623 0.56557599 -407.67966 0 10000 -407.67966 -407.67966 0.12063669 0.097724537 0.21829461 0.045890912 -407.67966 0 10065 -407.67966 -407.67966 -0.033213728 0.028757525 -0.065757044 -0.062641666 -407.67966 0 Loop time of 0.0421481 on 1 procs for 108 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 = -407.679656564 -407.679656572 -407.679656572 Force two-norm initial, final = 0.000586334 8.26696e-05 Force max component initial, final = 0.000485747 5.64757e-05 Final line search alpha, max atom move = 1 5.64757e-05 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03417 | 0.03417 | 0.03417 | 0.0 | 81.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020678 | 0.0020678 | 0.0020678 | 0.0 | 4.91 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.22 Other | | 0.005802 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10065 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10065 -407.67966 -407.67966 -0.072144689 0.094096585 0.038500682 -0.34903133 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 10065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10065 -407.67966 -407.67966 -0.072144689 0.094096585 0.038500682 -0.34903133 -407.67966 0 10100 -407.67966 -407.67966 0.0022065927 0.015036499 -0.0055185035 -0.0028982178 -407.67966 0 10200 -407.67966 -407.67966 0.00019693485 0.00012839874 0.00017967768 0.00028272812 -407.67966 0 10300 -407.67966 -407.67966 6.9173419e-06 2.431481e-05 -6.3478925e-06 2.7851083e-06 -407.67966 0 10400 -407.67966 -407.67966 1.0097187e-07 1.0238275e-07 1.2046785e-07 8.0065007e-08 -407.67966 0 10500 -407.67966 -407.67966 -6.4320303e-11 -5.5298629e-09 9.7895051e-09 -4.4526031e-09 -407.67966 0 10513 -407.67966 -407.67966 1.0961394e-08 6.173618e-09 8.2457209e-09 1.8464842e-08 -407.67966 0 Loop time of 0.174 on 1 procs for 448 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679656199 -407.679656201 -407.679656201 Force two-norm initial, final = 0.00033804 1.924e-11 Force max component initial, final = 0.000299767 1.58586e-11 Final line search alpha, max atom move = 1 1.58586e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14217 | 0.14217 | 0.14217 | 0.0 | 81.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075212 | 0.0075212 | 0.0075212 | 0.0 | 4.32 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.20 Other | | 0.0239 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10513 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10513 -407.67966 -407.67966 -0.040603184 0.065127764 0.10140696 -0.28834427 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 10513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10513 -407.67966 -407.67966 -0.040603184 0.065127764 0.10140696 -0.28834427 -407.67966 0 10600 -407.67966 -407.67966 -0.0028315525 -0.018749904 0.030894179 -0.020638933 -407.67966 0 10700 -407.67966 -407.67966 0.00018621891 0.00017922111 9.6828434e-05 0.00028260718 -407.67966 0 10800 -407.67966 -407.67966 -1.5565187e-07 -2.722383e-07 -3.0684263e-07 1.1212532e-07 -407.67966 0 10900 -407.67966 -407.67966 9.4211577e-09 1.0869832e-09 -3.8102808e-08 6.5279298e-08 -407.67966 0 10939 -407.67966 -407.67966 1.1017622e-08 2.4392342e-08 1.3549139e-08 -4.8886147e-09 -407.67966 0 Loop time of 0.165456 on 1 procs for 426 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679656111 -407.679656113 -407.679656113 Force two-norm initial, final = 0.000297597 3.26523e-11 Force max component initial, final = 0.000247645 2.09494e-11 Final line search alpha, max atom move = 1 2.09494e-11 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13426 | 0.13426 | 0.13426 | 0.0 | 81.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072596 | 0.0072596 | 0.0072596 | 0.0 | 4.39 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.04 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.19 Other | | 0.02355 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10939 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10939 -407.67966 -407.67966 -0.042265785 0.06492388 0.098567182 -0.29028842 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 10939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10939 -407.67966 -407.67966 -0.042265785 0.06492388 0.098567182 -0.29028842 -407.67966 0 11000 -407.67966 -407.67966 -0.004044836 -0.0061135074 -0.0027633249 -0.0032576757 -407.67966 0 11100 -407.67966 -407.67966 0.00022816454 0.00042062277 0.00026345221 4.1862741e-07 -407.67966 0 11109 -407.67966 -407.67966 0.00051550207 0.0003592661 0.00079213892 0.00039510118 -407.67966 0 Loop time of 0.0732968 on 1 procs for 170 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679656307 -407.679656309 -407.679656309 Force two-norm initial, final = 0.000298253 8.22463e-07 Force max component initial, final = 0.000249315 6.80331e-07 Final line search alpha, max atom move = 1 6.80331e-07 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059242 | 0.059242 | 0.059242 | 0.0 | 80.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003247 | 0.003247 | 0.003247 | 0.0 | 4.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.04 Modify | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.19 Other | | 0.01064 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11109 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11109 -407.67966 -407.67966 0.021720083 -0.032221026 -0.048280542 0.14566182 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 11109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11109 -407.67966 -407.67966 0.021720083 -0.032221026 -0.048280542 0.14566182 -407.67966 0 11185 -407.67966 -407.67966 0.0010298147 0.00070976932 0.0064202007 -0.004040526 -407.67966 0 Loop time of 0.0294209 on 1 procs for 76 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679656175 -407.679656176 -407.679656176 Force two-norm initial, final = 0.000149215 7.09915e-06 Force max component initial, final = 0.000125102 5.51401e-06 Final line search alpha, max atom move = 1 5.51401e-06 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02406 | 0.02406 | 0.02406 | 0.0 | 81.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 4.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.20 Other | | 0.004018 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11185 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11185 -407.67966 -407.67966 0.021817352 -0.031923095 -0.043363474 0.14073863 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 11185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11185 -407.67966 -407.67966 0.021817352 -0.031923095 -0.043363474 0.14073863 -407.67966 0 11200 -407.67966 -407.67966 -0.035105917 -0.025577931 -0.050368052 -0.029371767 -407.67966 0 11300 -407.67966 -407.67966 -0.0021919755 -0.0018010039 -0.0023961463 -0.0023787764 -407.67966 0 11385 -407.67966 -407.67966 1.8482996e-06 -1.3265959e-05 2.6029828e-05 -7.2189697e-06 -407.67966 0 Loop time of 0.076139 on 1 procs for 200 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679656113 -407.679656113 -407.679656113 Force two-norm initial, final = 0.000144559 2.70046e-08 Force max component initial, final = 0.000120874 2.23558e-08 Final line search alpha, max atom move = 1 2.23558e-08 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062024 | 0.062024 | 0.062024 | 0.0 | 81.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034537 | 0.0034537 | 0.0034537 | 0.0 | 4.54 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.03 Modify | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.18 Other | | 0.0105 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11385 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11385 -407.67966 -407.67966 0.02037855 -0.032695445 -0.050463818 0.14429491 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 11385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11385 -407.67966 -407.67966 0.02037855 -0.032695445 -0.050463818 0.14429491 -407.67966 0 11400 -407.67966 -407.67966 -0.017376168 0.0064791102 -0.081006448 0.022398834 -407.67966 0 11500 -407.67966 -407.67966 -1.3928723e-05 -0.00011877099 4.9510873e-05 2.7473947e-05 -407.67966 0 11600 -407.67966 -407.67966 -2.3240249e-06 -2.2088579e-06 -2.4594899e-06 -2.303727e-06 -407.67966 0 11700 -407.67966 -407.67966 -6.4968732e-08 -9.4801863e-08 7.1326582e-09 -1.0723699e-07 -407.67966 0 11766 -407.67966 -407.67966 2.4278629e-08 7.0768144e-09 4.9447956e-08 1.6311117e-08 -407.67966 0 Loop time of 0.148194 on 1 procs for 381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679656121 -407.679656122 -407.679656122 Force two-norm initial, final = 0.000148846 4.54223e-11 Force max component initial, final = 0.000123928 4.24685e-11 Final line search alpha, max atom move = 1 4.24685e-11 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12037 | 0.12037 | 0.12037 | 0.0 | 81.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063467 | 0.0063467 | 0.0063467 | 0.0 | 4.28 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.04 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.72 Other | | 0.02035 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11766 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11766 -407.67966 -407.67966 -0.010169559 0.016311526 0.025298332 -0.072118534 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 11766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11766 -407.67966 -407.67966 -0.010169559 0.016311526 0.025298332 -0.072118534 -407.67966 0 11800 -407.67966 -407.67966 -0.010311035 -0.022540362 0.0090130462 -0.017405789 -407.67966 0 11845 -407.67966 -407.67966 0.0019270396 0.0060224068 -0.0049033739 0.004662086 -407.67966 0 Loop time of 0.0299549 on 1 procs for 79 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679656108 -407.679656109 -407.679656109 Force two-norm initial, final = 7.44132e-05 7.81576e-06 Force max component initial, final = 6.19392e-05 5.17236e-06 Final line search alpha, max atom move = 1 5.17236e-06 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024429 | 0.024429 | 0.024429 | 0.0 | 81.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001323 | 0.001323 | 0.001323 | 0.0 | 4.42 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.04 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.20 Other | | 0.004133 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11845 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11845 -407.67966 -407.67966 -0.0083466198 0.022321054 0.020217302 -0.067578215 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 11845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11845 -407.67966 -407.67966 -0.0083466198 0.022321054 0.020217302 -0.067578215 -407.67966 0 11900 -407.67966 -407.67966 -0.024305115 -0.021978568 -0.026465963 -0.024470815 -407.67966 0 12000 -407.67966 -407.67966 -2.4323714e-06 -2.8714657e-06 -2.1948749e-06 -2.2307736e-06 -407.67966 0 12039 -407.67966 -407.67966 1.7775601e-08 -2.0776325e-08 3.3828623e-08 4.0274506e-08 -407.67966 0 Loop time of 0.073137 on 1 procs for 194 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679656113 -407.679656113 -407.679656113 Force two-norm initial, final = 7.12093e-05 3.248e-10 Force max component initial, final = 5.80398e-05 6.92867e-11 Final line search alpha, max atom move = 1 6.92867e-11 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059661 | 0.059661 | 0.059661 | 0.0 | 81.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032191 | 0.0032191 | 0.0032191 | 0.0 | 4.40 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.03 Modify | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.19 Other | | 0.01009 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12039 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12039 -407.67966 -407.67966 0.0051414439 -0.0081568234 -0.012547028 0.036128183 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 12039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12039 -407.67966 -407.67966 0.0051414439 -0.0081568234 -0.012547028 0.036128183 -407.67966 0 12100 -407.67966 -407.67966 -0.00025861785 0.0003948524 -0.0043605584 0.0031898524 -407.67966 0 12190 -407.67966 -407.67966 3.2029694e-08 6.4978916e-07 7.955689e-08 -6.3325697e-07 -407.67966 0 Loop time of 0.0568051 on 1 procs for 151 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.679656109 -407.679656109 -407.679656109 Force two-norm initial, final = 3.72304e-05 7.84023e-10 Force max component initial, final = 3.10288e-05 5.58073e-10 Final line search alpha, max atom move = 1 5.58073e-10 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046337 | 0.046337 | 0.046337 | 0.0 | 81.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024886 | 0.0024886 | 0.0024886 | 0.0 | 4.38 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.22 Other | | 0.007844 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12190 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12190 -407.67966 -407.67966 0.0051154997 -0.008159307 -0.012591355 0.036097161 -407.67966 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: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 12190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12190 -407.67966 -407.67966 0.0051154997 -0.008159307 -0.012591355 0.036097161 -407.67966 0 12200 -407.67966 -407.67966 0.00010655431 0.00081513817 0.00095090343 -0.0014463787 -407.67966 0 12300 -407.67966 -407.67966 5.7578156e-07 -2.175377e-06 1.9539827e-06 1.948739e-06 -407.67966 0 12400 -407.67966 -407.67966 1.1557016e-09 3.2335123e-09 6.0200155e-09 -5.786423e-09 -407.67966 0 12411 -407.67966 -407.67966 -4.0640248e-09 -1.1211713e-08 -9.3266935e-10 -4.769185e-11 -407.67966 0 Loop time of 0.0830829 on 1 procs for 221 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 = -407.679656109 -407.679656109 -407.679656109 Force two-norm initial, final = 3.72197e-05 1.56821e-11 Force max component initial, final = 3.10022e-05 9.62921e-12 Final line search alpha, max atom move = 1 9.62921e-12 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067669 | 0.067669 | 0.067669 | 0.0 | 81.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003691 | 0.003691 | 0.003691 | 0.0 | 4.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Modify | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.20 Other | | 0.01153 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:05 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26136 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 2 1 38 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) = 4.347 | 4.347 | 4.347 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -407.21829 -407.21829 1109.3303 -1946.8987 -1946.8987 7221.7884 -407.21829 0 100 -407.55308 -407.55308 -108.14673 78.387943 42.158114 -444.98624 -407.55308 0 200 -407.55523 -407.55523 -2.1045078 10.121279 14.522201 -30.957003 -407.55523 0 300 -407.55621 -407.55621 5.7112454 4.1866337 4.8785931 8.0685094 -407.55621 0 400 -407.55626 -407.55626 2.4254969 6.5704972 -2.4298603 3.1358538 -407.55626 0 500 -408.08086 -408.08086 -153.96559 348.85561 -216.95908 -593.79329 -408.08086 0 600 -408.13706 -408.13706 -251.65773 -614.29481 300.73707 -441.41545 -408.13706 0 700 -408.15736 -408.15736 -368.3661 -173.725 -484.92491 -446.44839 -408.15736 0 800 -408.17016 -408.17016 -281.73331 -525.18621 -180.48056 -139.53316 -408.17016 0 900 -408.17849 -408.17849 -40.476384 -4.8528544 -114.43689 -2.139413 -408.17849 0 1000 -408.19374 -408.19374 -284.96919 187.61231 -429.00638 -613.51349 -408.19374 0 1100 -408.1966 -408.1966 -16.059266 221.69976 -155.04856 -114.829 -408.1966 0 1200 -408.19801 -408.19801 -20.961443 -17.036971 74.970331 -120.81769 -408.19801 0 1300 -408.1983 -408.1983 5.3530254 -6.2775693 10.268687 12.067959 -408.1983 0 1400 -408.19858 -408.19858 -21.701372 -14.199805 -51.059611 0.15530005 -408.19858 0 1500 -408.19925 -408.19925 -3.4955044 -1.0178591 -3.9927711 -5.4758831 -408.19925 0 1600 -408.19932 -408.19932 -6.5120129 -6.2285304 -7.7394657 -5.5680426 -408.19932 0 1700 -408.19933 -408.19933 -1.3535672 -6.6281434 -1.7332775 4.3007191 -408.19933 0 1800 -408.19938 -408.19938 -0.03336768 -1.8973907 0.25416265 1.543125 -408.19938 0 1900 -408.19939 -408.19939 0.76055947 -0.8038382 2.3662171 0.71929947 -408.19939 0 2000 -408.1994 -408.1994 -0.23494517 -0.017961954 -0.32328369 -0.36358988 -408.1994 0 2100 -408.19941 -408.19941 4.0716722 5.5247671 3.2115077 3.478742 -408.19941 0 2200 -408.19941 -408.19941 1.5587156 1.3443864 1.5211354 1.810625 -408.19941 0 2300 -408.19941 -408.19941 -0.62287056 -0.020153093 -1.9560596 0.10760101 -408.19941 0 2400 -408.19941 -408.19941 -2.4185301 -1.443696 -4.7234032 -1.0884913 -408.19941 0 2500 -408.19942 -408.19942 -3.4406815 -1.4190493 -5.8242978 -3.0786973 -408.19942 0 2600 -408.19942 -408.19942 0.38903642 0.37330864 0.080674562 0.71312606 -408.19942 0 2700 -408.19942 -408.19942 0.20194451 -0.037693104 0.21737522 0.42615142 -408.19942 0 2737 -408.19942 -408.19942 -0.048618821 -0.056736139 -0.056174879 -0.032945444 -408.19942 0 Loop time of 1.30918 on 1 procs for 2737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.218287114 -408.199415459 -408.199415459 Force two-norm initial, final = 7.23547 9.14317e-05 Force max component initial, final = 6.17529 4.86709e-05 Final line search alpha, max atom move = 1 4.86709e-05 Iterations, force evaluations = 2737 5475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86393 | 0.86393 | 0.86393 | 0.0 | 65.99 Neigh | 0.22763 | 0.22763 | 0.22763 | 0.0 | 17.39 Comm | 0.067223 | 0.067223 | 0.067223 | 0.0 | 5.13 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.15 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9393 ave 9393 max 9393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9393 Ave neighs/atom = 80.9741 Neighbor list builds = 940 Dangerous builds = 551 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2737 -407.26686 -407.26686 1223.6896 2073.0989 -4971.6932 6569.6633 -407.26686 0 2800 -407.52191 -407.52191 -1344.8488 -2277.6199 -736.02049 -1020.9061 -407.52191 0 2900 -408.00352 -408.00352 -362.97115 271.23923 -296.3567 -1063.796 -408.00352 0 3000 -408.06092 -408.06092 195.77608 398.36027 -172.54533 361.5133 -408.06092 0 3100 -408.08537 -408.08537 -168.73261 -184.48692 -132.82198 -188.88893 -408.08537 0 3200 -408.0944 -408.0944 -39.267563 -63.882763 1.2385193 -55.158446 -408.0944 0 3300 -408.10273 -408.10273 460.9622 331.427 644.56629 406.89332 -408.10273 0 3400 -408.10405 -408.10405 9.2347567 15.535996 18.123239 -5.9549655 -408.10405 0 3500 -408.10494 -408.10494 -25.258368 -33.96618 -16.444642 -25.364281 -408.10494 0 3600 -408.1053 -408.1053 -15.040986 -61.146333 -1.8069257 17.8303 -408.1053 0 3700 -408.10641 -408.10641 -2.5258977 -3.8024361 -1.956331 -1.818926 -408.10641 0 3800 -408.10645 -408.10645 -2.8438836 -1.9289058 -3.455665 -3.1470802 -408.10645 0 3900 -408.10647 -408.10647 -13.411519 -15.131301 -14.074188 -11.029067 -408.10647 0 4000 -408.10648 -408.10648 3.0636904 1.0452911 4.3017804 3.8439996 -408.10648 0 4100 -408.10648 -408.10648 -0.058647306 3.1154351 -7.6929863 4.4016092 -408.10648 0 4200 -408.10648 -408.10648 -0.10496687 -0.38149929 0.1933601 -0.12676143 -408.10648 0 4300 -408.10649 -408.10649 -1.1019795 -3.6089285 1.5396824 -1.2366924 -408.10649 0 4400 -408.10649 -408.10649 -0.017873267 -0.10036585 0.029972922 0.01677313 -408.10649 0 4500 -408.10649 -408.10649 0.016318142 0.01798113 -0.076170208 0.10714351 -408.10649 0 4600 -408.10649 -408.10649 0.0515052 0.07065568 0.093339969 -0.0094800503 -408.10649 0 4699 -408.10649 -408.10649 0.020085889 0.020667574 0.021912973 0.017677119 -408.10649 0 Loop time of 0.966204 on 1 procs for 1962 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.266860188 -408.106489411 -408.106489411 Force two-norm initial, final = 7.68979 3.0473e-05 Force max component initial, final = 5.62123 1.88195e-05 Final line search alpha, max atom move = 1 1.88195e-05 Iterations, force evaluations = 1962 3924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66814 | 0.66814 | 0.66814 | 0.0 | 69.15 Neigh | 0.1437 | 0.1437 | 0.1437 | 0.0 | 14.87 Comm | 0.046255 | 0.046255 | 0.046255 | 0.0 | 4.79 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1078 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9370 Ave neighs/atom = 80.7759 Neighbor list builds = 581 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4699 -408.03669 -408.03669 1366.1447 14.712089 -3.9426939 4087.6647 -408.03669 0 4700 -408.03929 -408.03929 -1089.7585 -1498.6836 -1435.1086 -335.4833 -408.03929 0 4800 -408.05758 -408.05758 -28.54608 -28.901356 -15.513768 -41.223116 -408.05758 0 4900 -408.05774 -408.05774 0.098805522 5.5295094 -4.7985924 -0.43450044 -408.05774 0 5000 -408.05776 -408.05776 -1.189963 -1.2169455 -1.1411556 -1.2117877 -408.05776 0 5100 -408.05776 -408.05776 0.52335868 0.56365605 0.43734797 0.56907202 -408.05776 0 5200 -408.05776 -408.05776 -0.017822994 -0.063601578 -0.06776467 0.077897266 -408.05776 0 5300 -408.05776 -408.05776 -9.862145e-05 0.0013427172 0.00022649999 -0.0018650815 -408.05776 0 5369 -408.05776 -408.05776 -0.0072035802 -0.005518665 -0.0046890683 -0.011403007 -408.05776 0 Loop time of 0.314007 on 1 procs for 670 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.036686951 -408.057763479 -408.057763479 Force two-norm initial, final = 3.52544 1.16543e-05 Force max component initial, final = 3.50047 9.75841e-06 Final line search alpha, max atom move = 1 9.75841e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23241 | 0.23241 | 0.23241 | 0.0 | 74.01 Neigh | 0.031758 | 0.031758 | 0.031758 | 0.0 | 10.11 Comm | 0.013813 | 0.013813 | 0.013813 | 0.0 | 4.40 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.16 Other | | 0.0354 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5369 -407.59004 -407.59004 2409.8265 -1230.4695 5331.9069 3128.0421 -407.59004 0 5400 -407.64694 -407.64694 -81.665405 -39.49413 29.741326 -235.24341 -407.64694 0 5500 -407.65116 -407.65116 -129.27638 -77.943346 -194.97269 -114.91311 -407.65116 0 5600 -407.65132 -407.65132 5.3046984 11.007239 0.38630019 4.520556 -407.65132 0 5700 -407.65133 -407.65133 8.3520991 0.61126796 15.583527 8.8615027 -407.65133 0 5800 -407.65133 -407.65133 -0.010017072 -0.018173584 -0.0048805581 -0.0069970732 -407.65133 0 5900 -407.65133 -407.65133 -7.3961287e-05 -0.0012245991 0.00076887424 0.00023384097 -407.65133 0 6000 -407.65133 -407.65133 6.61712e-07 -5.0650635e-06 4.1839569e-06 2.8662427e-06 -407.65133 0 6100 -407.65133 -407.65133 4.2089257e-08 -9.7153216e-08 2.9011379e-07 -6.66928e-08 -407.65133 0 6200 -407.65133 -407.65133 -5.7651027e-10 2.5406322e-09 -5.8614446e-09 1.5912815e-09 -407.65133 0 6292 -407.65133 -407.65133 -1.9298288e-09 -3.1553192e-09 -8.6656488e-10 -1.7676024e-09 -407.65133 0 Loop time of 0.402789 on 1 procs for 923 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.590042715 -407.651334595 -407.651334595 Force two-norm initial, final = 5.47065 4.01974e-12 Force max component initial, final = 4.56884 2.71428e-12 Final line search alpha, max atom move = 1 2.71428e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29851 | 0.29851 | 0.29851 | 0.0 | 74.11 Neigh | 0.03652 | 0.03652 | 0.03652 | 0.0 | 9.07 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 4.58 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.17 Other | | 0.04849 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 80.7931 Neighbor list builds = 140 Dangerous builds = 76 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6292 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6292 -407.65092 -407.65092 2.5198686 -0.039763778 3.6238259 3.9755436 -407.65092 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 6292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6292 -407.65092 -407.65092 2.5198686 -0.039763778 3.6238259 3.9755436 -407.65092 0 6300 -407.65092 -407.65092 0.65845352 1.3377978 -0.0035953251 0.64115806 -407.65092 0 6400 -407.65092 -407.65092 -0.24287187 -0.5089879 -0.14434892 -0.075278788 -407.65092 0 6500 -407.65092 -407.65092 -0.039405096 -0.065261532 -0.26368613 0.21073237 -407.65092 0 6600 -407.65092 -407.65092 -0.13028714 -0.1852174 -0.16653351 -0.039110508 -407.65092 0 6700 -407.65092 -407.65092 -0.010635775 -0.0024445785 -0.0087747871 -0.020687961 -407.65092 0 6800 -407.65092 -407.65092 -1.5264047e-05 0.00062348673 -1.7500726e-05 -0.00065177815 -407.65092 0 6848 -407.65092 -407.65092 -1.1272778e-05 0.00020857636 -0.00012704126 -0.00011535343 -407.65092 0 Loop time of 0.217842 on 1 procs for 556 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650916453 -407.650917906 -407.650917906 Force two-norm initial, final = 0.00582544 3.75966e-07 Force max component initial, final = 0.00341536 1.79187e-07 Final line search alpha, max atom move = 1 1.79187e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17813 | 0.17813 | 0.17813 | 0.0 | 81.77 Neigh | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.38 Comm | 0.0091944 | 0.0091944 | 0.0091944 | 0.0 | 4.22 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.04 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.18 Other | | 0.0292 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6848 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6848 -407.65079 -407.65079 0.74861226 -0.31107295 0.62314556 1.9337642 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 6848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6848 -407.65079 -407.65079 0.74861226 -0.31107295 0.62314556 1.9337642 -407.65079 0 6900 -407.65079 -407.65079 0.13342887 0.11851295 0.13591567 0.145858 -407.65079 0 7000 -407.65079 -407.65079 0.00075121404 0.0085432222 -0.003068767 -0.0032208131 -407.65079 0 7100 -407.65079 -407.65079 -3.4068177e-05 0.00018336017 -0.00014089336 -0.00014467134 -407.65079 0 7200 -407.65079 -407.65079 -3.4150576e-05 -4.7416905e-05 -3.0638289e-05 -2.4396533e-05 -407.65079 0 7300 -407.65079 -407.65079 1.2776196e-08 2.5953323e-08 -1.7476802e-08 2.9852066e-08 -407.65079 0 7317 -407.65079 -407.65079 6.9296391e-08 9.171772e-08 3.9946848e-08 7.6224606e-08 -407.65079 0 Loop time of 0.182365 on 1 procs for 469 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650793585 -407.650794985 -407.650794985 Force two-norm initial, final = 0.00389827 1.08464e-10 Force max component initial, final = 0.00166129 7.87944e-11 Final line search alpha, max atom move = 1 7.87944e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1494 | 0.1494 | 0.1494 | 0.0 | 81.92 Neigh | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.28 Comm | 0.0076842 | 0.0076842 | 0.0076842 | 0.0 | 4.21 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.04 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.19 Other | | 0.02436 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7317 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7317 -407.65096 -407.65096 -1.0185323 -0.57932964 -2.3728059 -0.10346147 -407.65096 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 7317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7317 -407.65096 -407.65096 -1.0185323 -0.57932964 -2.3728059 -0.10346147 -407.65096 0 7400 -407.65097 -407.65097 -0.19051098 -0.33618514 -0.1030701 -0.1322777 -407.65097 0 7500 -407.65097 -407.65097 -0.055137558 -0.023320571 0.095201783 -0.23729389 -407.65097 0 7600 -407.65097 -407.65097 -0.10860356 0.013519243 -0.28338902 -0.055940886 -407.65097 0 7700 -407.65097 -407.65097 -0.10996398 -0.10062432 -0.033779647 -0.19548798 -407.65097 0 7800 -407.65097 -407.65097 -0.0023093188 0.0084701756 -0.0033042453 -0.012093887 -407.65097 0 7900 -407.65097 -407.65097 -0.0056036711 0.025419062 -0.0027178997 -0.039512175 -407.65097 0 7963 -407.65097 -407.65097 0.0045030726 -0.061072663 0.011338394 0.063243487 -407.65097 0 Loop time of 0.252036 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650964363 -407.650965766 -407.650965766 Force two-norm initial, final = 0.00407647 7.87976e-05 Force max component initial, final = 0.00203847 5.43322e-05 Final line search alpha, max atom move = 1 5.43322e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20707 | 0.20707 | 0.20707 | 0.0 | 82.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010563 | 0.010563 | 0.010563 | 0.0 | 4.19 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.04 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.19 Other | | 0.03383 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7963 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7963 -407.65084 -407.65084 0.62455911 0.14527735 1.456892 0.27150799 -407.65084 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 7963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7963 -407.65084 -407.65084 0.62455911 0.14527735 1.456892 0.27150799 -407.65084 0 8000 -407.65084 -407.65084 -0.16515293 -0.0032008703 -0.17424055 -0.31801737 -407.65084 0 8100 -407.65084 -407.65084 0.004365098 -0.00026420668 0.0044835011 0.0088759996 -407.65084 0 8200 -407.65084 -407.65084 -1.7214154e-05 0.00019132594 0.00020854867 -0.00045151708 -407.65084 0 8281 -407.65084 -407.65084 -4.2134444e-05 -6.3940943e-05 -5.8056081e-05 -4.4063088e-06 -407.65084 0 Loop time of 0.12515 on 1 procs for 318 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650843311 -407.650843662 -407.650843662 Force two-norm initial, final = 0.0021667 7.96426e-08 Force max component initial, final = 0.00125161 5.49315e-08 Final line search alpha, max atom move = 1 5.49315e-08 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10268 | 0.10268 | 0.10268 | 0.0 | 82.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052779 | 0.0052779 | 0.0052779 | 0.0 | 4.22 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.03 Modify | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.19 Other | | 0.01692 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8281 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8281 -407.65079 -407.65079 0.17811504 0.13920085 0.69636502 -0.30122074 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 8281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8281 -407.65079 -407.65079 0.17811504 0.13920085 0.69636502 -0.30122074 -407.65079 0 8300 -407.65079 -407.65079 -0.064933519 -0.11778632 -0.024630011 -0.052384225 -407.65079 0 8400 -407.65079 -407.65079 -0.08484153 -0.13998271 -0.015981243 -0.098560632 -407.65079 0 8500 -407.65079 -407.65079 -0.015344204 -0.012225426 -0.017327176 -0.016480011 -407.65079 0 8600 -407.65079 -407.65079 -0.010329089 0.0029168923 -0.014407901 -0.019496259 -407.65079 0 8700 -407.65079 -407.65079 -1.8655079e-05 -0.00020913118 0.00012252929 3.063665e-05 -407.65079 0 8780 -407.65079 -407.65079 2.6759481e-07 4.3199862e-07 2.0306246e-07 1.6772333e-07 -407.65079 0 Loop time of 0.192827 on 1 procs for 499 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794636 -407.650794985 -407.650794985 Force two-norm initial, final = 0.00186053 4.37524e-10 Force max component initial, final = 0.000744056 3.71129e-10 Final line search alpha, max atom move = 1 3.71129e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15842 | 0.15842 | 0.15842 | 0.0 | 82.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081744 | 0.0081744 | 0.0081744 | 0.0 | 4.24 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.18 Other | | 0.02582 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8780 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8780 -407.65082 -407.65082 -0.26348202 0.072405916 -0.052435719 -0.81041625 -407.65082 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 8780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8780 -407.65082 -407.65082 -0.26348202 0.072405916 -0.052435719 -0.81041625 -407.65082 0 8800 -407.65082 -407.65082 0.43081386 -0.15210017 0.77331043 0.67123132 -407.65082 0 8900 -407.65082 -407.65082 0.041419646 -0.26830325 0.0018882257 0.39067397 -407.65082 0 9000 -407.65082 -407.65082 0.077089024 0.21043876 -0.14201037 0.16283868 -407.65082 0 9100 -407.65082 -407.65082 0.0094694474 0.047018432 0.004207865 -0.022817955 -407.65082 0 9149 -407.65082 -407.65082 0.00052211117 0.00063580817 0.017015604 -0.016085079 -407.65082 0 Loop time of 0.148914 on 1 procs for 369 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650819381 -407.650819731 -407.650819731 Force two-norm initial, final = 0.001874 2.05542e-05 Force max component initial, final = 0.000743764 1.4618e-05 Final line search alpha, max atom move = 1 1.4618e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12209 | 0.12209 | 0.12209 | 0.0 | 81.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062265 | 0.0062265 | 0.0062265 | 0.0 | 4.18 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.04 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.20 Other | | 0.02024 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9149 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9149 -407.6508 -407.6508 0.15975786 -0.056593991 0.10781005 0.42805752 -407.6508 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 9149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9149 -407.6508 -407.6508 0.15975786 -0.056593991 0.10781005 0.42805752 -407.6508 0 9200 -407.6508 -407.6508 -0.073328327 0.035354017 -0.10345135 -0.15188765 -407.6508 0 9300 -407.6508 -407.6508 -0.023062775 -0.041656469 -0.017920847 -0.0096110081 -407.6508 0 9400 -407.6508 -407.6508 -0.010090828 -0.0069807055 -0.018605586 -0.004686192 -407.6508 0 9500 -407.6508 -407.6508 -0.00023167967 -0.00028119958 -0.00026172875 -0.00015211069 -407.6508 0 9600 -407.6508 -407.6508 1.2242897e-07 4.95082e-08 1.8687702e-07 1.309017e-07 -407.6508 0 9664 -407.6508 -407.6508 1.1177335e-09 -1.7530718e-09 1.073913e-10 4.998881e-09 -407.6508 0 Loop time of 0.198909 on 1 procs for 515 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650798091 -407.65079818 -407.65079818 Force two-norm initial, final = 0.000951187 1.0323e-11 Force max component initial, final = 0.000376406 4.29452e-12 Final line search alpha, max atom move = 1 4.29452e-12 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16316 | 0.16316 | 0.16316 | 0.0 | 82.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00846 | 0.00846 | 0.00846 | 0.0 | 4.25 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.18 Other | | 0.02687 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9664 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9664 -407.65079 -407.65079 0.048961646 -0.073800514 -0.096279581 0.31696503 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 9664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9664 -407.65079 -407.65079 0.048961646 -0.073800514 -0.096279581 0.31696503 -407.65079 0 9700 -407.65079 -407.65079 -0.018105845 0.14740948 -0.075709146 -0.12601787 -407.65079 0 9800 -407.65079 -407.65079 0.013590368 0.033328221 -0.00040983306 0.0078527144 -407.65079 0 9900 -407.65079 -407.65079 0.00015768236 0.010621482 -0.0040568125 -0.0060916223 -407.65079 0 10000 -407.65079 -407.65079 -0.0018526405 -0.00066101828 -0.0021507005 -0.0027462028 -407.65079 0 10024 -407.65079 -407.65079 0.00085734051 0.00091512324 0.0007304176 0.0009264807 -407.65079 0 Loop time of 0.139715 on 1 procs for 360 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794897 -407.650794985 -407.650794985 Force two-norm initial, final = 0.00091606 1.29718e-06 Force max component initial, final = 0.000363084 7.95937e-07 Final line search alpha, max atom move = 1 7.95937e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11474 | 0.11474 | 0.11474 | 0.0 | 82.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058746 | 0.0058746 | 0.0058746 | 0.0 | 4.20 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.04 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.21 Other | | 0.01875 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10024 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10024 -407.65081 -407.65081 -0.060586587 -0.08959647 -0.28276192 0.19059863 -407.65081 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 10024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10024 -407.65081 -407.65081 -0.060586587 -0.08959647 -0.28276192 0.19059863 -407.65081 0 10100 -407.65081 -407.65081 0.21994598 -0.12164759 0.64288279 0.13860273 -407.65081 0 10200 -407.65081 -407.65081 0.00013353091 0.00016172232 3.800516e-05 0.00020086525 -407.65081 0 10296 -407.65081 -407.65081 3.9635378e-06 1.8558369e-06 2.1710055e-06 7.8637709e-06 -407.65081 0 Loop time of 0.120591 on 1 procs for 272 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650810058 -407.650810146 -407.650810146 Force two-norm initial, final = 0.000920312 8.24242e-09 Force max component initial, final = 0.000368018 6.75574e-09 Final line search alpha, max atom move = 1 6.75574e-09 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098088 | 0.098088 | 0.098088 | 0.0 | 81.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051689 | 0.0051689 | 0.0051689 | 0.0 | 4.29 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.03 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.20 Other | | 0.01706 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10296 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10296 -407.6508 -407.6508 0.037626662 0.040028154 0.1579246 -0.085072767 -407.6508 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 10296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10296 -407.6508 -407.6508 0.037626662 0.040028154 0.1579246 -0.085072767 -407.6508 0 10300 -407.6508 -407.6508 0.19196706 0.25499778 0.1667019 0.15420151 -407.6508 0 10400 -407.6508 -407.6508 0.017393638 -0.010146252 0.022938591 0.039388575 -407.6508 0 10458 -407.6508 -407.6508 0.00027112369 0.00017557251 -0.0016154886 0.0022532871 -407.6508 0 Loop time of 0.0634851 on 1 procs for 162 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650800249 -407.650800271 -407.650800271 Force two-norm initial, final = 0.000462396 2.75951e-06 Force max component initial, final = 0.00018502 1.93579e-06 Final line search alpha, max atom move = 1 1.93579e-06 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052102 | 0.052102 | 0.052102 | 0.0 | 82.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026956 | 0.0026956 | 0.0026956 | 0.0 | 4.25 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Modify | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.18 Other | | 0.008549 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10458 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10458 -407.65079 -407.65079 0.010314695 0.036052028 0.1095175 -0.11462544 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 10458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10458 -407.65079 -407.65079 0.010314695 0.036052028 0.1095175 -0.11462544 -407.65079 0 10500 -407.65079 -407.65079 -0.035039694 -0.041840962 -0.047144562 -0.016133559 -407.65079 0 10600 -407.65079 -407.65079 -0.0054649484 0.014717941 -0.018151579 -0.012961207 -407.65079 0 10700 -407.65079 -407.65079 -0.0010908233 -1.7756301e-05 -0.0021413701 -0.0011133435 -407.65079 0 10800 -407.65079 -407.65079 -2.0606205e-05 -9.5068464e-06 3.1800248e-05 -8.4112016e-05 -407.65079 0 10900 -407.65079 -407.65079 4.8168759e-09 4.1612064e-08 -5.3574752e-08 2.6413315e-08 -407.65079 0 10986 -407.65079 -407.65079 9.4287961e-09 1.103629e-08 2.6349637e-09 1.4615135e-08 -407.65079 0 Loop time of 0.207012 on 1 procs for 528 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794963 -407.650794985 -407.650794985 Force two-norm initial, final = 0.000456462 1.61918e-11 Force max component initial, final = 0.000181972 1.25558e-11 Final line search alpha, max atom move = 1 1.25558e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16998 | 0.16998 | 0.16998 | 0.0 | 82.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087421 | 0.0087421 | 0.0087421 | 0.0 | 4.22 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.04 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.19 Other | | 0.02782 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10986 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10986 -407.65079 -407.65079 -0.017575105 0.031677304 0.064319001 -0.14872162 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 10986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10986 -407.65079 -407.65079 -0.017575105 0.031677304 0.064319001 -0.14872162 -407.65079 0 11000 -407.65079 -407.65079 -0.00041551735 -0.015617954 0.044397232 -0.030025831 -407.65079 0 11100 -407.65079 -407.65079 -0.0066334055 -0.02212615 0.020348139 -0.018122205 -407.65079 0 11200 -407.65079 -407.65079 0.00042801451 0.00012252747 0.0007399653 0.00042155076 -407.65079 0 11300 -407.65079 -407.65079 1.0189744e-08 -1.7703451e-07 1.389094e-06 -1.1814902e-06 -407.65079 0 11400 -407.65079 -407.65079 1.3908702e-08 5.2865178e-09 3.4768934e-08 1.6706551e-09 -407.65079 0 11403 -407.65079 -407.65079 -5.2048147e-08 -6.2737613e-08 -5.5741317e-08 -3.7665511e-08 -407.65079 0 Loop time of 0.164115 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794266 -407.650794288 -407.650794288 Force two-norm initial, final = 0.00045683 8.82551e-11 Force max component initial, final = 0.00018053 5.38977e-11 Final line search alpha, max atom move = 1 5.38977e-11 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13439 | 0.13439 | 0.13439 | 0.0 | 81.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072012 | 0.0072012 | 0.0072012 | 0.0 | 4.39 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.05 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.19 Other | | 0.02213 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11403 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11403 -407.6508 -407.6508 -0.045173124 0.027505002 0.017515185 -0.18053956 -407.6508 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 11403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11403 -407.6508 -407.6508 -0.045173124 0.027505002 0.017515185 -0.18053956 -407.6508 0 11500 -407.6508 -407.6508 0.011558978 0.035819418 -0.015395272 0.014252787 -407.6508 0 11557 -407.6508 -407.6508 -0.0012076331 -0.0020497374 -0.0025579498 0.00098478788 -407.6508 0 Loop time of 0.060869 on 1 procs for 154 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650798158 -407.65079818 -407.65079818 Force two-norm initial, final = 0.000462051 3.38808e-06 Force max component initial, final = 0.000183744 2.19753e-06 Final line search alpha, max atom move = 1 2.19753e-06 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049972 | 0.049972 | 0.049972 | 0.0 | 82.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002547 | 0.002547 | 0.002547 | 0.0 | 4.18 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.02 Modify | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.19 Other | | 0.00822 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11557 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11557 -407.6508 -407.6508 0.023102827 -0.017109955 -0.0072749053 0.093693342 -407.6508 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 11557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11557 -407.6508 -407.6508 0.023102827 -0.017109955 -0.0072749053 0.093693342 -407.6508 0 11600 -407.6508 -407.6508 -0.014783422 -0.013065407 -0.00099561565 -0.030289243 -407.6508 0 11700 -407.6508 -407.6508 -0.039795593 -0.046348014 -0.024093617 -0.048945147 -407.6508 0 11752 -407.6508 -407.6508 -0.0063150593 0.012622609 -0.0042161061 -0.027351681 -407.6508 0 Loop time of 0.0759809 on 1 procs for 195 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650795654 -407.65079566 -407.65079566 Force two-norm initial, final = 0.000232286 3.06465e-05 Force max component initial, final = 9.19562e-05 2.34977e-05 Final line search alpha, max atom move = 1 2.34977e-05 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062342 | 0.062342 | 0.062342 | 0.0 | 82.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032349 | 0.0032349 | 0.0032349 | 0.0 | 4.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.04 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.20 Other | | 0.01023 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11752 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11752 -407.65079 -407.65079 0.011073842 -0.0035054071 -0.020653468 0.0573804 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 11752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11752 -407.65079 -407.65079 0.011073842 -0.0035054071 -0.020653468 0.0573804 -407.65079 0 11800 -407.65079 -407.65079 -0.080673088 -0.16278452 -0.090196767 0.010962023 -407.65079 0 11830 -407.65079 -407.65079 0.0037392325 0.0081444831 -0.0031071244 0.0061803388 -407.65079 0 Loop time of 0.030427 on 1 procs for 78 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794282 -407.650794288 -407.650794288 Force two-norm initial, final = 0.000223933 9.39536e-06 Force max component initial, final = 9.12441e-05 6.9969e-06 Final line search alpha, max atom move = 1 6.9969e-06 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024984 | 0.024984 | 0.024984 | 0.0 | 82.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 4.25 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.04 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.19 Other | | 0.004081 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11830 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11830 -407.65079 -407.65079 0.014244738 -0.0090091123 -0.031229907 0.082973235 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 11830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11830 -407.65079 -407.65079 0.014244738 -0.0090091123 -0.031229907 0.082973235 -407.65079 0 11900 -407.65079 -407.65079 0.0009154011 0.0063720039 -0.0038323105 0.00020650987 -407.65079 0 12000 -407.65079 -407.65079 -3.1107616e-05 -0.00015592186 0.0001062866 -4.3687593e-05 -407.65079 0 12100 -407.65079 -407.65079 2.4777837e-05 3.1833958e-05 2.5195059e-05 1.7304494e-05 -407.65079 0 12200 -407.65079 -407.65079 -2.5293053e-07 -2.4514361e-07 -2.3466736e-07 -2.789806e-07 -407.65079 0 12299 -407.65079 -407.65079 1.5684927e-09 5.8008872e-10 5.2982937e-09 -1.1729042e-09 -407.65079 0 Loop time of 0.186176 on 1 procs for 469 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 = -407.650794057 -407.650794062 -407.650794062 Force two-norm initial, final = 0.000230222 5.18343e-12 Force max component initial, final = 9.04441e-05 4.55175e-12 Final line search alpha, max atom move = 1 4.55175e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15281 | 0.15281 | 0.15281 | 0.0 | 82.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078304 | 0.0078304 | 0.0078304 | 0.0 | 4.21 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.18 Other | | 0.02513 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12299 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12299 -407.65079 -407.65079 0.0036162612 -0.01818486 -0.03981548 0.068849123 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 12299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12299 -407.65079 -407.65079 0.0036162612 -0.01818486 -0.03981548 0.068849123 -407.65079 0 12300 -407.65079 -407.65079 -0.1289054 0.1159206 0.22224047 -0.72487727 -407.65079 0 12400 -407.65079 -407.65079 -0.0012308315 -0.0010151517 -0.0032700649 0.00059272212 -407.65079 0 12500 -407.65079 -407.65079 8.5543497e-06 7.3166359e-06 -1.3597656e-05 3.1944069e-05 -407.65079 0 12543 -407.65079 -407.65079 3.4831525e-06 -1.9614088e-05 2.3353401e-06 2.7728205e-05 -407.65079 0 Loop time of 0.0955489 on 1 procs for 244 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794979 -407.650794985 -407.650794985 Force two-norm initial, final = 0.000228161 2.93149e-08 Force max component initial, final = 8.98503e-05 2.38212e-08 Final line search alpha, max atom move = 1 2.38212e-08 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078302 | 0.078302 | 0.078302 | 0.0 | 81.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040705 | 0.0040705 | 0.0040705 | 0.0 | 4.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.04 Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.19 Other | | 0.01295 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12543 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12543 -407.65079 -407.65079 -0.0013736958 0.0087454087 0.020921263 -0.03378776 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 12543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12543 -407.65079 -407.65079 -0.0013736958 0.0087454087 0.020921263 -0.03378776 -407.65079 0 12600 -407.65079 -407.65079 0.0077366473 -0.0031002252 0.0025225762 0.023787591 -407.65079 0 12614 -407.65079 -407.65079 0.00081814291 -0.0024645235 0.0046711452 0.00024780703 -407.65079 0 Loop time of 0.0276299 on 1 procs for 71 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794379 -407.65079438 -407.65079438 Force two-norm initial, final = 0.000114056 4.6143e-06 Force max component initial, final = 4.49898e-05 4.01297e-06 Final line search alpha, max atom move = 1 4.01297e-06 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022638 | 0.022638 | 0.022638 | 0.0 | 81.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 4.30 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.05 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.21 Other | | 0.00373 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12614 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12614 -407.65079 -407.65079 -0.0022841496 0.0060398864 0.022663618 -0.035555953 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 12614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12614 -407.65079 -407.65079 -0.0022841496 0.0060398864 0.022663618 -0.035555953 -407.65079 0 12700 -407.65079 -407.65079 0.0031022926 0.0007812787 0.0051465405 0.0033790586 -407.65079 0 12800 -407.65079 -407.65079 6.3055953e-06 -5.3447002e-05 8.7078483e-05 -1.4714695e-05 -407.65079 0 12808 -407.65079 -407.65079 4.960191e-07 4.5547491e-05 -3.3974639e-05 -1.0084795e-05 -407.65079 0 Loop time of 0.0751209 on 1 procs for 194 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794061 -407.650794062 -407.650794062 Force two-norm initial, final = 0.000114569 5.63211e-08 Force max component initial, final = 4.4961e-05 3.91297e-08 Final line search alpha, max atom move = 1 3.91297e-08 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061666 | 0.061666 | 0.061666 | 0.0 | 82.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00318 | 0.00318 | 0.00318 | 0.0 | 4.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.04 Modify | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.20 Other | | 0.0101 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12808 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12808 -407.65079 -407.65079 -0.0048241459 0.0082922997 0.015034814 -0.037799552 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 12808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12808 -407.65079 -407.65079 -0.0048241459 0.0082922997 0.015034814 -0.037799552 -407.65079 0 12897 -407.65079 -407.65079 0.008171171 0.010758183 0.0060030545 0.007752276 -407.65079 0 Loop time of 0.0346441 on 1 procs for 89 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.65079403 -407.650794032 -407.650794032 Force two-norm initial, final = 0.000114266 1.2598e-05 Force max component initial, final = 4.51951e-05 9.24232e-06 Final line search alpha, max atom move = 1 9.24232e-06 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028458 | 0.028458 | 0.028458 | 0.0 | 82.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 4.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.19 Other | | 0.004653 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12897 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12897 -407.65079 -407.65079 0.0016259123 0.018748796 0.018150825 -0.032021884 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 12897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12897 -407.65079 -407.65079 0.0016259123 0.018748796 0.018150825 -0.032021884 -407.65079 0 12900 -407.65079 -407.65079 -0.024255329 0.051891365 -0.099991329 -0.024666023 -407.65079 0 13000 -407.65079 -407.65079 0.00017845725 0.000533086 0.00014261688 -0.00014033112 -407.65079 0 13100 -407.65079 -407.65079 5.1043095e-07 -1.6259006e-07 7.2577016e-07 9.6811274e-07 -407.65079 0 13200 -407.65079 -407.65079 6.1521294e-09 -7.3687798e-09 1.9118365e-08 6.706803e-09 -407.65079 0 13214 -407.65079 -407.65079 1.1084485e-09 8.5734865e-10 2.4185011e-09 4.9495628e-11 -407.65079 0 Loop time of 0.124047 on 1 procs for 317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794286 -407.650794288 -407.650794288 Force two-norm initial, final = 0.000113963 3.44985e-12 Force max component initial, final = 4.5287e-05 2.07773e-12 Final line search alpha, max atom move = 1 2.07773e-12 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10162 | 0.10162 | 0.10162 | 0.0 | 81.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052748 | 0.0052748 | 0.0052748 | 0.0 | 4.25 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.05 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.20 Other | | 0.01685 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13214 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13214 -407.65079 -407.65079 0.0033823614 -0.004074933 -0.0058192961 0.020041313 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 13214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13214 -407.65079 -407.65079 0.0033823614 -0.004074933 -0.0058192961 0.020041313 -407.65079 0 13300 -407.65079 -407.65079 0.00019564499 -0.00062013073 0.0014718113 -0.00026474563 -407.65079 0 13400 -407.65079 -407.65079 -2.3356449e-07 -2.779693e-07 -1.9081217e-07 -2.3191201e-07 -407.65079 0 13500 -407.65079 -407.65079 -2.5526994e-09 -3.7741085e-10 -5.8285302e-09 -1.4521571e-09 -407.65079 0 13522 -407.65079 -407.65079 7.1888544e-09 3.903554e-09 1.4498794e-08 3.1642148e-09 -407.65079 0 Loop time of 0.119661 on 1 procs for 308 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794123 -407.650794124 -407.650794124 Force two-norm initial, final = 5.72727e-05 1.33063e-11 Force max component initial, final = 2.27144e-05 1.24559e-11 Final line search alpha, max atom move = 1 1.24559e-11 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098189 | 0.098189 | 0.098189 | 0.0 | 82.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050924 | 0.0050924 | 0.0050924 | 0.0 | 4.26 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.04 Modify | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.18 Other | | 0.01612 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13522 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13522 -407.65079 -407.65079 0.0029511362 -0.004140183 -0.0065504822 0.019544074 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 13522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13522 -407.65079 -407.65079 0.0029511362 -0.004140183 -0.0065504822 0.019544074 -407.65079 0 13600 -407.65079 -407.65079 -0.0033188237 -0.002659779 -0.0020201676 -0.0052765246 -407.65079 0 13700 -407.65079 -407.65079 -8.4880728e-09 1.3237405e-08 -1.3078024e-08 -2.5623599e-08 -407.65079 0 13800 -407.65079 -407.65079 3.056699e-08 2.2992559e-08 2.053907e-08 4.8169342e-08 -407.65079 0 13895 -407.65079 -407.65079 8.5811509e-09 -2.227233e-08 1.1348262e-08 3.6667521e-08 -407.65079 0 Loop time of 0.144054 on 1 procs for 373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794031 -407.650794032 -407.650794032 Force two-norm initial, final = 5.72069e-05 3.83641e-11 Force max component initial, final = 2.26642e-05 3.1501e-11 Final line search alpha, max atom move = 1 3.1501e-11 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11823 | 0.11823 | 0.11823 | 0.0 | 82.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060697 | 0.0060697 | 0.0060697 | 0.0 | 4.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.19 Other | | 0.01944 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13895 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13895 -407.65079 -407.65079 0.0025201673 -0.00420506 -0.0072816886 0.019047251 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 13895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13895 -407.65079 -407.65079 0.0025201673 -0.00420506 -0.0072816886 0.019047251 -407.65079 0 13900 -407.65079 -407.65079 -0.13953371 -0.13096805 -0.13131742 -0.15631566 -407.65079 0 14000 -407.65079 -407.65079 -2.4047179e-05 0.00012549386 9.4135195e-05 -0.00029177059 -407.65079 0 14078 -407.65079 -407.65079 -1.030923e-08 -1.709551e-07 -2.3218528e-07 3.7221269e-07 -407.65079 0 Loop time of 0.0721819 on 1 procs for 183 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794011 -407.650794011 -407.650794011 Force two-norm initial, final = 5.71517e-05 4.54893e-10 Force max component initial, final = 2.26141e-05 3.19767e-10 Final line search alpha, max atom move = 1 3.19767e-10 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059318 | 0.059318 | 0.059318 | 0.0 | 82.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030293 | 0.0030293 | 0.0030293 | 0.0 | 4.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.04 Modify | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.20 Other | | 0.009663 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14078 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14078 -407.65079 -407.65079 0.0020891692 -0.0042701068 -0.0080130676 0.018550682 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 14078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14078 -407.65079 -407.65079 0.0020891692 -0.0042701068 -0.0080130676 0.018550682 -407.65079 0 14100 -407.65079 -407.65079 -0.045391327 -0.034062658 -0.058883657 -0.043227668 -407.65079 0 14200 -407.65079 -407.65079 -6.3838559e-06 -5.6657075e-05 -3.0762429e-05 6.8267937e-05 -407.65079 0 14216 -407.65079 -407.65079 -6.2877718e-08 2.8173602e-06 1.4088536e-07 -3.1468787e-06 -407.65079 0 Loop time of 0.057045 on 1 procs for 138 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794062 -407.650794062 -407.650794062 Force two-norm initial, final = 5.7107e-05 8.49513e-09 Force max component initial, final = 2.25639e-05 2.70347e-09 Final line search alpha, max atom move = 1 2.70347e-09 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046658 | 0.046658 | 0.046658 | 0.0 | 81.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024223 | 0.0024223 | 0.0024223 | 0.0 | 4.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.06 Modify | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.19 Other | | 0.007823 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14216 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14216 -407.65079 -407.65079 -0.0010177292 0.0021173119 0.0040697424 -0.0092402419 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 14216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14216 -407.65079 -407.65079 -0.0010177292 0.0021173119 0.0040697424 -0.0092402419 -407.65079 0 14280 -407.65079 -407.65079 -8.191726e-05 -0.00076408423 -0.0007081556 0.001226488 -407.65079 0 Loop time of 0.0248659 on 1 procs for 64 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794028 -407.650794028 -407.650794028 Force two-norm initial, final = 2.85501e-05 1.4071e-06 Force max component initial, final = 1.1277e-05 1.05367e-06 Final line search alpha, max atom move = 1 1.05367e-06 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020438 | 0.020438 | 0.020438 | 0.0 | 82.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 4.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.19 Other | | 0.003344 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14280 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14280 -407.65079 -407.65079 -0.0012072018 0.0013343482 0.0031787233 -0.0081346768 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 14280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14280 -407.65079 -407.65079 -0.0012072018 0.0013343482 0.0031787233 -0.0081346768 -407.65079 0 14300 -407.65079 -407.65079 -0.0021170455 -0.002791887 -0.0014299431 -0.0021293063 -407.65079 0 14400 -407.65079 -407.65079 -1.5764382e-06 -6.8405692e-06 1.2079059e-07 1.9904639e-06 -407.65079 0 14441 -407.65079 -407.65079 5.2550968e-07 7.2802264e-07 1.5408286e-07 6.9442352e-07 -407.65079 0 Loop time of 0.062449 on 1 procs for 161 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794011 -407.650794011 -407.650794011 Force two-norm initial, final = 2.81617e-05 1.02134e-09 Force max component initial, final = 1.12788e-05 6.25442e-10 Final line search alpha, max atom move = 1 6.25442e-10 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051294 | 0.051294 | 0.051294 | 0.0 | 82.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026536 | 0.0026536 | 0.0026536 | 0.0 | 4.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.04 Modify | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.22 Other | | 0.008341 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14441 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14441 -407.65079 -407.65079 -0.0012325981 0.0020828247 0.0037041797 -0.0094847987 -407.65079 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: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 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 : 14441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14441 -407.65079 -407.65079 -0.0012325981 0.0020828247 0.0037041797 -0.0094847987 -407.65079 0 14500 -407.65079 -407.65079 0.00021346696 -0.00085060754 0.0014151544 7.5854002e-05 -407.65079 0 14600 -407.65079 -407.65079 1.6112362e-06 1.142869e-06 1.1435143e-06 2.5473253e-06 -407.65079 0 14700 -407.65079 -407.65079 5.4172324e-10 6.6046657e-09 -1.8883293e-09 -3.0911667e-09 -407.65079 0 14707 -407.65079 -407.65079 -1.1533094e-09 8.0386137e-09 -1.0122696e-09 -1.0486272e-08 -407.65079 0 Loop time of 0.102847 on 1 procs for 266 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -407.650794012 -407.650794012 -407.650794012 Force two-norm initial, final = 2.85714e-05 1.14891e-11 Force max component initial, final = 1.1303e-05 9.00872e-12 Final line search alpha, max atom move = 1 9.00872e-12 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084449 | 0.084449 | 0.084449 | 0.0 | 82.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044098 | 0.0044098 | 0.0044098 | 0.0 | 4.29 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.03 Modify | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.18 Other | | 0.01376 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06 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 ***********************************************************