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): LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52152 3.52152 3.52152 Created orthogonal box = (0 0 0) to (4.31297 2.49009 117.923) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75062 4.98018 6.09945 Created 116 atoms create_atoms CPU = 0.000696182 secs 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 (src/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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 2 1 39 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d 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) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 0 -669.1457 3805.5965 3805.5965 -1188.2944 -1188.2944 13793.378 0 0 100 -669.74066 -345.75481 -345.75481 -338.84908 -338.85577 -359.55957 0 0 200 -669.7463 33.801388 33.801388 34.469615 29.482134 37.452414 0 0 300 -669.74726 -4.0711294 -4.0711294 5.5677454 0.13152438 -17.912658 0 0 400 -669.74727 0.054344232 0.054344232 -0.3679853 0.26204808 0.26896992 0 0 500 -670.29982 2898.0843 2898.0843 2982.3265 4654.2794 1057.647 0 0 600 -670.39029 -781.10442 -781.10442 -727.45019 -637.32191 -978.54117 0 0 700 -670.42704 -974.45263 -974.45263 -1081.9186 -894.6329 -946.80643 0 0 800 -670.4632 -1108.339 -1108.339 -932.04761 -1301.3392 -1091.6303 0 0 900 -670.48033 434.15796 434.15796 436.31459 566.13779 300.0215 0 0 1000 -670.48389 -44.798531 -44.798531 52.210467 -115.29002 -71.316038 0 0 1100 -670.48745 -33.316186 -33.316186 -91.583628 -46.015232 37.6503 0 0 1200 -670.48801 -116.42967 -116.42967 -16.803828 -147.54557 -184.9396 0 0 1300 -670.48818 -6.1285847 -6.1285847 -10.486082 -8.7805143 0.88084216 0 0 1400 -670.48833 31.394489 31.394489 11.967103 108.36527 -26.148906 0 0 1500 -670.48834 0.31977211 0.31977211 0.76627332 -0.74052121 0.93356422 0 0 1600 -670.48834 -0.50844258 -0.50844258 0.036362244 -0.67978969 -0.88190029 0 0 1700 -670.48834 0.073841111 0.073841111 0.20988278 0.2639437 -0.25230315 0 0 1800 -670.48834 -0.030788307 -0.030788307 -0.030168033 -0.028117089 -0.034079799 0 0 1900 -670.48834 0.10819776 0.10819776 0.099815485 0.055636649 0.16914114 0 0 1912 -670.48834 0.0099544419 0.0099544419 0.029456502 0.00064109167 -0.00023426811 0 0 Loop time of 248.514 on 1 procs for 1912 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.145701305 -670.488344661 -670.488344661 Force two-norm initial, final = 12.4321 2.87048e-05 Force max component initial, final = 10.9031 2.334e-05 Final line search alpha, max atom move = 1 2.334e-05 Iterations, force evaluations = 1912 3820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.82 | 247.82 | 247.82 | 0.0 | 99.72 Neigh | 0.32874 | 0.32874 | 0.32874 | 0.0 | 0.13 Comm | 0.16673 | 0.16673 | 0.16673 | 0.0 | 0.07 Output | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1974 | | | 0.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2552 ave 2552 max 2552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9524 ave 9524 max 9524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9524 Ave neighs/atom = 82.1034 Neighbor list builds = 953 Dangerous builds = 577 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 1912 -669.2049 3079.3038 3079.3038 2852.5489 -5703.8579 12089.22 0 0 2000 -669.67721 39.793599 39.793599 38.141607 42.317339 38.92185 0 0 2100 -670.23208 2044.4458 2044.4458 2370.2843 2434.4284 1328.6245 0 0 2200 -670.38567 346.39572 346.39572 2082.522 -1046.5369 3.2020358 0 0 2300 -670.45866 -252.28486 -252.28486 -1209.4443 -116.98763 569.5773 0 0 2400 -670.50509 222.77156 222.77156 232.65049 560.63909 -124.97489 0 0 2500 -670.51448 -255.29872 -255.29872 -37.294653 -387.49658 -341.10493 0 0 2600 -670.52515 0.44801629 0.44801629 -9.7156589 3.7909768 7.2687309 0 0 2700 -670.52626 91.877111 91.877111 143.69485 -6.1028271 138.03932 0 0 2800 -670.5266 -3.5885337 -3.5885337 2.8757785 11.51293 -25.15431 0 0 2900 -670.52681 11.919697 11.919697 15.23582 13.068668 7.4546015 0 0 3000 -670.52693 0.49809858 0.49809858 53.054244 -2.0609595 -49.498988 0 0 3100 -670.5271 -0.66096039 -0.66096039 -2.5060471 3.2835723 -2.7604063 0 0 3200 -670.52711 -2.648605 -2.648605 -16.920943 -7.7614276 16.736555 0 0 3300 -670.52711 -0.23207903 -0.23207903 3.007793 -0.83742895 -2.8666012 0 0 3400 -670.52711 0.087334468 0.087334468 1.3209287 0.27162894 -1.3305543 0 0 3500 -670.52711 0.067577375 0.067577375 -0.14302918 0.43634286 -0.090581554 0 0 3600 -670.52711 -0.0097877315 -0.0097877315 0.020611307 0.0016737642 -0.051648266 0 0 3657 -670.52711 0.002310598 0.002310598 0.029791199 -0.015084153 -0.0077752515 0 0 Loop time of 232.467 on 1 procs for 1745 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.204895394 -670.527111115 -670.527111115 Force two-norm initial, final = 11.9418 4.0469e-05 Force max component initial, final = 9.56085 2.35144e-05 Final line search alpha, max atom move = 1 2.35144e-05 Iterations, force evaluations = 1745 3488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.94 | 231.94 | 231.94 | 0.0 | 99.77 Neigh | 0.24093 | 0.24093 | 0.24093 | 0.0 | 0.10 Comm | 0.086352 | 0.086352 | 0.086352 | 0.0 | 0.04 Output | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1983 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2546 ave 2546 max 2546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9904 ave 9904 max 9904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9904 Ave neighs/atom = 85.3793 Neighbor list builds = 650 Dangerous builds = 366 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 3657 -670.52711 0.002310598 0.002310598 0.029791199 -0.015084153 -0.0077752514 0 0 3667 -670.52711 0.0020932638 0.0020932638 0.0066863656 -0.0028751289 0.0024685546 0 0 Loop time of 1.06966 on 1 procs for 10 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.527111115 -670.527111115 -670.527111115 Force two-norm initial, final = 3.74485e-05 1.2941e-05 Force max component initial, final = 2.35596e-05 5.28773e-06 Final line search alpha, max atom move = 1 5.28773e-06 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0685 | 1.0685 | 1.0685 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.00 Other | | 0.0008633 | | | 0.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2546 ave 2546 max 2546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9904 ave 9904 max 9904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9904 Ave neighs/atom = 85.3793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 3667 -670.50885 49.409104 49.409104 -526.12493 494.85537 179.49686 0 0 3700 -670.50904 -2.2467779 -2.2467779 -6.7594093 15.83399 -15.814914 0 0 3800 -670.50905 -0.0035652121 -0.0035652121 0.028851605 -0.070099718 0.030552477 0 0 3871 -670.50905 -0.012908087 -0.012908087 -0.006080011 -0.01572398 -0.01692027 0 0 Loop time of 27.4151 on 1 procs for 204 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.508845409 -670.509047913 -670.509047913 Force two-norm initial, final = 0.590441 2.01978e-05 Force max component initial, final = 0.416072 1.33805e-05 Final line search alpha, max atom move = 1 1.33805e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.383 | 27.383 | 27.383 | 0.0 | 99.88 Neigh | 0.0056579 | 0.0056579 | 0.0056579 | 0.0 | 0.02 Comm | 0.0075569 | 0.0075569 | 0.0075569 | 0.0 | 0.03 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.00 Other | | 0.01809 | | | 0.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2546 ave 2546 max 2546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9488 ave 9488 max 9488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9488 Ave neighs/atom = 81.7931 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 3871 -670.46065 116.96811 116.96811 -555.10799 450.61977 455.39254 0 0 3900 -670.46137 -7.6906466 -7.6906466 8.3794487 -35.426401 3.9750123 0 0 4000 -670.4614 2.6642285 2.6642285 2.8290432 3.9193693 1.244273 0 0 4100 -670.4614 -0.063463729 -0.063463729 0.50805444 0.76937789 -1.4678235 0 0 4200 -670.4614 -0.15261301 -0.15261301 -0.15812922 0.11756295 -0.41727276 0 0 4273 -670.4614 -0.011656338 -0.011656338 -0.01094864 -0.012263592 -0.01175678 0 0 Loop time of 48.6555 on 1 procs for 402 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.460648908 -670.461400095 -670.461400095 Force two-norm initial, final = 0.680676 2.10456e-05 Force max component initial, final = 0.439003 9.69737e-06 Final line search alpha, max atom move = 1 9.69737e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.597 | 48.597 | 48.597 | 0.0 | 99.88 Neigh | 0.007062 | 0.007062 | 0.007062 | 0.0 | 0.01 Comm | 0.014223 | 0.014223 | 0.014223 | 0.0 | 0.03 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.00 Other | | 0.03557 | | | 0.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2546 ave 2546 max 2546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 81.3793 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 4273 -670.39443 136.86589 136.86589 -566.02752 377.47444 599.15075 0 0 4300 -670.39551 58.146716 58.146716 77.501067 4.6977698 92.241311 0 0 4400 -670.39561 -0.034804435 -0.034804435 1.350995 -1.1125954 -0.34281293 0 0 4500 -670.39561 0.022580881 0.022580881 1.3803789 -1.6089801 0.29634381 0 0 4600 -670.39561 0.5222186 0.5222186 0.60808482 0.83968895 0.11888204 0 0 4700 -670.39561 0.27460728 0.27460728 0.28427032 0.24105313 0.2984984 0 0 4800 -670.39561 -8.9859837e-05 -8.9859837e-05 0.0061251032 -0.0085165207 0.002121838 0 0 4808 -670.39561 0.0034710105 0.0034710105 0.0056674765 0.0016703822 0.0030751729 0 0 Loop time of 65.0505 on 1 procs for 535 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.3944325 -670.395611644 -670.395611644 Force two-norm initial, final = 0.73295 8.21925e-06 Force max component initial, final = 0.473861 4.4838e-06 Final line search alpha, max atom move = 1 4.4838e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.935 | 64.935 | 64.935 | 0.0 | 99.82 Neigh | 0.014192 | 0.014192 | 0.014192 | 0.0 | 0.02 Comm | 0.039447 | 0.039447 | 0.039447 | 0.0 | 0.06 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.001838 | 0.001838 | 0.001838 | 0.0 | 0.00 Other | | 0.06029 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2546 ave 2546 max 2546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 81.3793 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 4808 -670.32213 122.17838 122.17838 -551.44831 291.01897 626.96449 0 0 4900 -670.32334 -6.0977084 -6.0977084 -6.6436259 -7.8469511 -3.8025483 0 0 5000 -670.32334 -0.62605507 -0.62605507 -0.65598542 -0.87678045 -0.34539932 0 0 5100 -670.32334 -0.070381329 -0.070381329 0.28793195 -0.47932303 -0.0197529 0 0 5200 -670.32334 -0.0046674813 -0.0046674813 0.015145525 0.062581249 -0.091729218 0 0 5300 -670.32334 -0.0092124059 -0.0092124059 -0.020452243 -0.0032842734 -0.0039007015 0 0 5359 -670.32334 -0.0058190167 -0.0058190167 -0.0032984412 -0.011171848 -0.0029867608 0 0 Loop time of 51.5579 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.322126778 -670.323343045 -670.323343045 Force two-norm initial, final = 0.716361 1.70703e-05 Force max component initial, final = 0.495892 8.836e-06 Final line search alpha, max atom move = 1 8.836e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.484 | 51.484 | 51.484 | 0.0 | 99.86 Neigh | 0.007761 | 0.007761 | 0.007761 | 0.0 | 0.02 Comm | 0.018137 | 0.018137 | 0.018137 | 0.0 | 0.04 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0017564 | 0.0017564 | 0.0017564 | 0.0 | 0.00 Other | | 0.04616 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 5359 -670.25335 143.26547 143.26547 -447.35295 262.10411 615.04525 0 0 5400 -670.25438 -5.4275796 -5.4275796 -10.458095 -7.5951463 1.7705031 0 0 5500 -670.25443 0.10022669 0.10022669 0.24142479 0.1907906 -0.13153532 0 0 5600 -670.25443 -0.075829437 -0.075829437 -0.10540478 -0.14709639 0.025012855 0 0 5700 -670.25443 -0.0086031134 -0.0086031134 -0.0169908 -0.0061307678 -0.0026877721 0 0 5782 -670.25443 4.521405e-05 4.521405e-05 0.00036173079 4.2483444e-05 -0.00026857208 0 0 Loop time of 40.3102 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.25335197 -670.254430598 -670.254430598 Force two-norm initial, final = 0.652547 3.15175e-06 Force max component initial, final = 0.486495 6.27787e-07 Final line search alpha, max atom move = 1 6.27787e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.253 | 40.253 | 40.253 | 0.0 | 99.86 Neigh | 0.0062611 | 0.0062611 | 0.0062611 | 0.0 | 0.02 Comm | 0.013957 | 0.013957 | 0.013957 | 0.0 | 0.03 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.00 Other | | 0.03523 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 5782 -670.19609 127.0629 127.0629 -346.11878 199.10957 528.19791 0 0 5800 -670.1967 16.459609 16.459609 29.547674 -1.8782466 21.709401 0 0 5900 -670.19679 -0.74969717 -0.74969717 -0.85501406 -0.13208125 -1.2619962 0 0 6000 -670.19679 0.0014270184 0.0014270184 0.0032023334 0.00019751766 0.00088120415 0 0 6008 -670.19679 0.0014441799 0.0014441799 -0.00037165771 0.0031267397 0.0015774577 0 0 Loop time of 20.9646 on 1 procs for 226 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.196091051 -670.1967936 -670.1967936 Force two-norm initial, final = 0.535778 8.78668e-06 Force max component initial, final = 0.417831 2.47345e-06 Final line search alpha, max atom move = 1 2.47345e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.924 | 20.924 | 20.924 | 0.0 | 99.81 Neigh | 0.012112 | 0.012112 | 0.012112 | 0.0 | 0.06 Comm | 0.0089133 | 0.0089133 | 0.0089133 | 0.0 | 0.04 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.00 Other | | 0.01875 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9328 ave 9328 max 9328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9328 Ave neighs/atom = 80.4138 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 6008 -670.15638 110.22989 110.22989 -213.60659 134.43616 409.86011 0 0 6100 -670.15673 -17.416436 -17.416436 -4.4109696 -31.489112 -16.349226 0 0 6200 -670.15673 -0.26496427 -0.26496427 -0.013502991 0.26658548 -1.0479753 0 0 6257 -670.15673 -0.023118294 -0.023118294 -0.022046426 -0.023404761 -0.023903697 0 0 Loop time of 24.0749 on 1 procs for 249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.156381982 -670.156731119 -670.156731119 Force two-norm initial, final = 0.387986 3.84776e-05 Force max component initial, final = 0.324241 1.89089e-05 Final line search alpha, max atom move = 1 1.89089e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.037 | 24.037 | 24.037 | 0.0 | 99.84 Neigh | 0.0074375 | 0.0074375 | 0.0074375 | 0.0 | 0.03 Comm | 0.0088527 | 0.0088527 | 0.0088527 | 0.0 | 0.04 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.00 Other | | 0.02074 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9324 Ave neighs/atom = 80.3793 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 6257 -670.13797 102.19821 102.19821 -51.146174 74.923817 282.81699 0 0 6300 -670.13808 3.103294 3.103294 2.1467016 -3.5758368 10.739017 0 0 6400 -670.13808 -2.5872223 -2.5872223 -4.0961926 -2.0184884 -1.6469857 0 0 6500 -670.13808 0.86467949 0.86467949 -1.1934655 1.851655 1.935849 0 0 6600 -670.13809 0.74211707 0.74211707 1.9694469 0.57861269 -0.3217084 0 0 6700 -670.13809 -0.098507471 -0.098507471 -0.015499635 -0.1259289 -0.15409388 0 0 6800 -670.13809 -0.038026404 -0.038026404 -0.026868572 -0.049754739 -0.037455902 0 0 6844 -670.13809 -0.0044942673 -0.0044942673 -0.0094351317 -0.00052838398 -0.0035192863 0 0 Loop time of 54.7658 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.137969415 -670.138085465 -670.138085465 Force two-norm initial, final = 0.237756 1.43246e-05 Force max component initial, final = 0.22375 7.46519e-06 Final line search alpha, max atom move = 1 7.46519e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.687 | 54.687 | 54.687 | 0.0 | 99.86 Neigh | 0.0098329 | 0.0098329 | 0.0098329 | 0.0 | 0.02 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 0.04 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 0.00 Other | | 0.04802 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9324 Ave neighs/atom = 80.3793 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 6844 -670.14218 105.71401 105.71401 131.08492 24.972665 161.08443 0 0 6900 -670.14221 2.371214 2.371214 3.0656132 4.410945 -0.36291607 0 0 7000 -670.14221 0.10632955 0.10632955 0.00054304717 0.16722161 0.15122398 0 0 7087 -670.14221 -0.0079652678 -0.0079652678 -0.011790301 0.00080137978 -0.012906882 0 0 Loop time of 22.3273 on 1 procs for 243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.142180965 -670.142210112 -670.142210112 Force two-norm initial, final = 0.166392 1.72782e-05 Force max component initial, final = 0.127448 1.02119e-05 Final line search alpha, max atom move = 1 1.02119e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.295 | 22.295 | 22.295 | 0.0 | 99.85 Neigh | 0.004245 | 0.004245 | 0.004245 | 0.0 | 0.02 Comm | 0.007931 | 0.007931 | 0.007931 | 0.0 | 0.04 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.00 Other | | 0.01967 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9312 Ave neighs/atom = 80.2759 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 7087 -670.16793 118.7005 118.7005 316.46584 -12.825521 52.461179 0 0 7100 -670.16801 -1.551516 -1.551516 -3.5451719 1.6606594 -2.7700355 0 0 7200 -670.16801 -0.43255191 -0.43255191 -0.39759114 -0.30344837 -0.59661623 0 0 7300 -670.16801 0.14938222 0.14938222 0.09771466 0.23383961 0.1165924 0 0 7400 -670.16801 -0.050911619 -0.050911619 -0.033032653 -0.12799395 0.0082917452 0 0 7471 -670.16801 0.004530139 0.004530139 0.0046925227 0.0046786071 0.0042192871 0 0 Loop time of 37.2106 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.16793432 -670.168006814 -670.168006814 Force two-norm initial, final = 0.257913 7.8409e-06 Force max component initial, final = 0.250396 3.71267e-06 Final line search alpha, max atom move = 1 3.71267e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.162 | 37.162 | 37.162 | 0.0 | 99.87 Neigh | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.00 Comm | 0.012397 | 0.012397 | 0.012397 | 0.0 | 0.03 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.00 Other | | 0.03266 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9280 ave 9280 max 9280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9280 Ave neighs/atom = 80 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 7471 -670.21181 135.72866 135.72866 484.40646 -38.575213 -38.645277 0 0 7500 -670.21202 0.4115062 0.4115062 0.78636501 -4.2843102 4.7324638 0 0 7600 -670.21202 -0.1996577 -0.1996577 -0.31354857 -0.0962651 -0.18915941 0 0 7629 -670.21202 0.0098964145 0.0098964145 -0.00030410291 0.02189891 0.0080944362 0 0 Loop time of 15.4594 on 1 procs for 158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.211811702 -670.212020103 -670.212020103 Force two-norm initial, final = 0.392917 1.95694e-05 Force max component initial, final = 0.383296 1.73301e-05 Final line search alpha, max atom move = 1 1.73301e-05 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.437 | 15.437 | 15.437 | 0.0 | 99.86 Neigh | 0.0023451 | 0.0023451 | 0.0023451 | 0.0 | 0.02 Comm | 0.0053682 | 0.0053682 | 0.0053682 | 0.0 | 0.03 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Other | | 0.01366 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9280 ave 9280 max 9280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9280 Ave neighs/atom = 80 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 7629 -670.26823 150.04511 150.04511 614.21134 -55.705687 -108.37031 0 0 7700 -670.26862 8.6093944 8.6093944 1.8751167 12.447791 11.505276 0 0 7777 -670.26862 0.0078201045 0.0078201045 0.0014983388 0.0097880583 0.012173916 0 0 Loop time of 13.4814 on 1 procs for 148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.268233509 -670.268617149 -670.268617149 Force two-norm initial, final = 0.50546 2.20484e-05 Force max component initial, final = 0.486037 9.63478e-06 Final line search alpha, max atom move = 1 9.63478e-06 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.462 | 13.462 | 13.462 | 0.0 | 99.86 Neigh | 0.0024004 | 0.0024004 | 0.0024004 | 0.0 | 0.02 Comm | 0.0047481 | 0.0047481 | 0.0047481 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Other | | 0.01173 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2491 ave 2491 max 2491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 7777 -670.3301 165.12672 165.12672 702.74829 -61.041042 -146.3271 0 0 7800 -670.3306 2.5734005 2.5734005 3.3191256 2.2255445 2.1755312 0 0 7900 -670.3306 -0.0010896663 -0.0010896663 0.12964789 -0.83755662 0.70463973 0 0 8000 -670.3306 0.030490597 0.030490597 -0.0011833185 0.014385712 0.078269396 0 0 8100 -670.3306 -0.0044700165 -0.0044700165 -0.00011240016 -0.025815337 0.012517687 0 0 8134 -670.3306 0.00083439647 0.00083439647 -0.0077344042 0.0093212036 0.00091639 0 0 Loop time of 33.2391 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.330104537 -670.330600742 -670.330600742 Force two-norm initial, final = 0.580896 1.5194e-05 Force max component initial, final = 0.556137 7.37779e-06 Final line search alpha, max atom move = 1 7.37779e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.194 | 33.194 | 33.194 | 0.0 | 99.86 Neigh | 0.0039468 | 0.0039468 | 0.0039468 | 0.0 | 0.01 Comm | 0.011337 | 0.011337 | 0.011337 | 0.0 | 0.03 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.00 Other | | 0.02916 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 81.3793 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 8134 -670.38897 121.84448 121.84448 679.64552 -125.5008 -188.61127 0 0 8200 -670.38951 0.26717841 0.26717841 -2.7392621 -1.3467774 4.8875748 0 0 8300 -670.38951 1.0959269 1.0959269 2.6569339 0.24507082 0.38577604 0 0 8400 -670.38951 0.18866361 0.18866361 -0.95357915 0.38220563 1.1373643 0 0 8500 -670.38952 -0.25418419 -0.25418419 -0.30175159 -0.30794335 -0.15285763 0 0 8563 -670.38952 0.016999749 0.016999749 0.018421636 0.010192343 0.022385267 0 0 Loop time of 40.4812 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.388970394 -670.389515061 -670.389515061 Force two-norm initial, final = 0.57848 3.16396e-05 Force max component initial, final = 0.537897 1.77193e-05 Final line search alpha, max atom move = 1 1.77193e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.425 | 40.425 | 40.425 | 0.0 | 99.86 Neigh | 0.0055084 | 0.0055084 | 0.0055084 | 0.0 | 0.01 Comm | 0.013966 | 0.013966 | 0.013966 | 0.0 | 0.03 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.00 Other | | 0.03514 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9424 ave 9424 max 9424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9424 Ave neighs/atom = 81.2414 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 8563 -670.43524 69.71471 69.71471 595.63195 -203.05967 -183.42815 0 0 8600 -670.43566 5.8421645 5.8421645 2.6832892 6.8006998 8.0425044 0 0 8700 -670.43566 0.013856881 0.013856881 -0.048762261 -0.024283611 0.11461651 0 0 8785 -670.43566 -0.0024192717 -0.0024192717 -0.0017178235 -0.0025928013 -0.0029471905 0 0 Loop time of 20.9542 on 1 procs for 222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.435239614 -670.435663129 -670.435663129 Force two-norm initial, final = 0.528002 1.04807e-05 Force max component initial, final = 0.471435 2.33294e-06 Final line search alpha, max atom move = 1 2.33294e-06 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.923 | 20.923 | 20.923 | 0.0 | 99.85 Neigh | 0.0044291 | 0.0044291 | 0.0044291 | 0.0 | 0.02 Comm | 0.0075853 | 0.0075853 | 0.0075853 | 0.0 | 0.04 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.00 Other | | 0.01857 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9472 ave 9472 max 9472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9472 Ave neighs/atom = 81.6552 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 8785 -670.45943 24.455674 24.455674 470.33382 -285.07186 -111.89494 0 0 8800 -670.4596 -9.3408903 -9.3408903 -4.0439145 -5.8882201 -18.090536 0 0 8900 -670.4596 -0.038854999 -0.038854999 -0.031409882 0.0088511389 -0.094006255 0 0 8977 -670.4596 0.022039579 0.022039579 0.019364071 0.044521413 0.0022332533 0 0 Loop time of 18.5613 on 1 procs for 192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.45943353 -670.459604697 -670.459604697 Force two-norm initial, final = 0.447649 3.86162e-05 Force max component initial, final = 0.372278 3.52454e-05 Final line search alpha, max atom move = 1 3.52454e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.533 | 18.533 | 18.533 | 0.0 | 99.84 Neigh | 0.0043693 | 0.0043693 | 0.0043693 | 0.0 | 0.02 Comm | 0.0069795 | 0.0069795 | 0.0069795 | 0.0 | 0.04 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.00 Other | | 0.01668 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9792 ave 9792 max 9792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9792 Ave neighs/atom = 84.4138 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 8977 -670.45343 -1.5311222 -1.5311222 322.04962 -362.71382 36.070831 0 0 9000 -670.45348 -1.3502331 -1.3502331 -8.0450042 4.1018156 -0.10751075 0 0 9100 -670.45348 -0.27920421 -0.27920421 0.023285206 -0.48741793 -0.37347991 0 0 9200 -670.45348 -0.26908758 -0.26908758 0.045878477 -0.41920274 -0.43393847 0 0 9300 -670.45348 -0.17474551 -0.17474551 -0.059330349 -0.22196751 -0.24293867 0 0 9387 -670.45348 -0.039533919 -0.039533919 -0.058441358 -0.031166027 -0.028994373 0 0 Loop time of 38.624 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.453428646 -670.453482785 -670.453482785 Force two-norm initial, final = 0.385324 6.08833e-05 Force max component initial, final = 0.287099 4.62508e-05 Final line search alpha, max atom move = 1 4.62508e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.574 | 38.574 | 38.574 | 0.0 | 99.87 Neigh | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.00 Comm | 0.012848 | 0.012848 | 0.012848 | 0.0 | 0.03 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.00 Other | | 0.03419 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9624 ave 9624 max 9624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9624 Ave neighs/atom = 82.9655 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 9387 -670.41214 -0.47588246 -0.47588246 167.44577 -424.3564 255.48299 0 0 9400 -670.41261 -25.325218 -25.325218 41.161125 -111.95042 -5.186356 0 0 9500 -670.41263 3.0278192 3.0278192 -0.80987155 3.9066147 5.9867144 0 0 9600 -670.41263 -0.13824167 -0.13824167 0.26595363 0.037822139 -0.71850079 0 0 9700 -670.41263 -0.27762619 -0.27762619 -0.50693764 0.39963118 -0.7255721 0 0 9794 -670.41263 -0.029173232 -0.029173232 -0.035767073 -0.027256499 -0.024496123 0 0 Loop time of 39.0551 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.412139346 -670.412629583 -670.412629583 Force two-norm initial, final = 0.42809 4.15053e-05 Force max component initial, final = 0.33589 2.8308e-05 Final line search alpha, max atom move = 1 2.8308e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39 | 39 | 39 | 0.0 | 99.86 Neigh | 0.0052557 | 0.0052557 | 0.0052557 | 0.0 | 0.01 Comm | 0.013594 | 0.013594 | 0.013594 | 0.0 | 0.03 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.00 Other | | 0.03493 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9624 ave 9624 max 9624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9624 Ave neighs/atom = 82.9655 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 9794 -670.33502 26.61003 26.61003 18.558946 -459.51756 520.7887 0 0 9800 -670.3365 -17.242817 -17.242817 -10.472845 1.427239 -42.682845 0 0 9900 -670.33671 2.3977094 2.3977094 2.1377716 4.6216426 0.43371413 0 0 10000 -670.33671 -0.17760891 -0.17760891 0.68421709 0.5948344 -1.8118782 0 0 10100 -670.33671 1.151385 1.151385 1.0917832 0.80950486 1.5528668 0 0 10200 -670.33671 -0.076183566 -0.076183566 -0.11324802 -0.087760812 -0.02754187 0 0 10244 -670.33671 -0.0025218144 -0.0025218144 -0.0099878986 0.0015712311 0.00085122418 0 0 Loop time of 41.762 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.335019096 -670.336712946 -670.336712946 Force two-norm initial, final = 0.5892 1.4052e-05 Force max component initial, final = 0.412216 7.90557e-06 Final line search alpha, max atom move = 1 7.90557e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.695 | 41.695 | 41.695 | 0.0 | 99.84 Neigh | 0.012369 | 0.012369 | 0.012369 | 0.0 | 0.03 Comm | 0.015834 | 0.015834 | 0.015834 | 0.0 | 0.04 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.00 Other | | 0.0374 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9608 ave 9608 max 9608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9608 Ave neighs/atom = 82.8276 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 10244 -670.22595 90.850774 90.850774 -83.159732 -453.64634 809.35839 0 0 10300 -670.22938 2.5682366 2.5682366 3.2509253 -5.5015464 9.9553311 0 0 10400 -670.22941 1.1950515 1.1950515 2.2948808 1.6239688 -0.33369521 0 0 10500 -670.22941 -0.16461839 -0.16461839 -0.54956282 0.15431177 -0.098604116 0 0 10600 -670.22941 -0.10401062 -0.10401062 1.0287985 -0.10464365 -1.2361867 0 0 10700 -670.22941 0.0072690294 0.0072690294 0.0052261982 0.0083476512 0.0082332387 0 0 10708 -670.22941 0.0010173753 0.0010173753 -2.75821e-05 0.0012668279 0.00181288 0 0 Loop time of 44.4095 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.225954697 -670.229408804 -670.229408804 Force two-norm initial, final = 0.799025 2.05414e-06 Force max component initial, final = 0.640625 1.43462e-06 Final line search alpha, max atom move = 1 1.43462e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.343 | 44.343 | 44.343 | 0.0 | 99.85 Neigh | 0.01035 | 0.01035 | 0.01035 | 0.0 | 0.02 Comm | 0.016117 | 0.016117 | 0.016117 | 0.0 | 0.04 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.0014408 | 0.0014408 | 0.0014408 | 0.0 | 0.00 Other | | 0.03887 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9528 ave 9528 max 9528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9528 Ave neighs/atom = 82.1379 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 10708 -670.09118 193.37495 193.37495 -139.50267 -377.77052 1097.398 0 0 10800 -670.09639 -11.834148 -11.834148 10.753211 -4.5579232 -41.697731 0 0 10900 -670.09641 -0.16843799 -0.16843799 -1.7874514 1.02316 0.25897745 0 0 11000 -670.09642 -1.4549216 -1.4549216 -2.7626155 -0.68225227 -0.91989689 0 0 11100 -670.09642 -0.94372735 -0.94372735 -0.30896523 -1.4992713 -1.0229455 0 0 11185 -670.09642 0.0021128417 0.0021128417 0.00095322544 0.0014884029 0.0038968966 0 0 Loop time of 43.9488 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.091176775 -670.096415388 -670.096415388 Force two-norm initial, final = 1.0013 7.95157e-06 Force max component initial, final = 0.868636 3.08382e-06 Final line search alpha, max atom move = 1 3.08382e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.863 | 43.863 | 43.863 | 0.0 | 99.80 Neigh | 0.025901 | 0.025901 | 0.025901 | 0.0 | 0.06 Comm | 0.018732 | 0.018732 | 0.018732 | 0.0 | 0.04 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.00 Other | | 0.03964 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9480 ave 9480 max 9480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9480 Ave neighs/atom = 81.7241 Neighbor list builds = 97 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/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) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 11185 -669.93907 259.31387 259.31387 -237.85231 -284.11447 1299.9084 0 0 11200 -669.94511 -34.116728 -34.116728 -36.944074 -119.70174 54.295634 0 0 11300 -669.9454 1.466597 1.466597 1.2327606 1.6884838 1.4785465 0 0 11400 -669.9454 1.6504617 1.6504617 0.30233306 2.8358152 1.813237 0 0 11500 -669.9454 0.34301504 0.34301504 0.4019355 0.50845886 0.11865075 0 0 11600 -669.9454 -0.046607886 -0.046607886 -0.10298902 -0.11622409 0.079389454 0 0 11685 -669.9454 -0.024995759 -0.024995759 -0.036693636 -0.017292935 -0.021000706 0 0 Loop time of 47.4339 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.939070471 -669.945404706 -669.945404706 Force two-norm initial, final = 1.1503 3.64939e-05 Force max component initial, final = 1.029 2.90542e-05 Final line search alpha, max atom move = 1 2.90542e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.356 | 47.356 | 47.356 | 0.0 | 99.84 Neigh | 0.016829 | 0.016829 | 0.016829 | 0.0 | 0.04 Comm | 0.017801 | 0.017801 | 0.017801 | 0.0 | 0.04 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.00 Other | | 0.04148 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9680 ave 9680 max 9680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9680 Ave neighs/atom = 83.4483 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 11685 -669.77782 304.48835 304.48835 -313.7588 -193.50605 1420.7299 0 0 11700 -669.78404 -80.852976 -80.852976 115.08162 -151.36023 -206.28031 0 0 11800 -669.78456 -0.84002344 -0.84002344 0.18775647 -0.17915112 -2.5286757 0 0 11900 -669.78458 -0.51742123 -0.51742123 -0.5050343 -0.21604837 -0.83118101 0 0 12000 -669.78458 -0.60546214 -0.60546214 -0.96628953 -1.1088567 0.25875979 0 0 12100 -669.78458 -0.032641689 -0.032641689 -0.16156847 0.22512178 -0.16147838 0 0 12171 -669.78458 -0.0039579055 -0.0039579055 -0.006837862 0.001777561 -0.0068134154 0 0 Loop time of 46.7262 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.777817051 -669.784577262 -669.784577262 Force two-norm initial, final = 1.24071 1.38776e-05 Force max component initial, final = 1.12476 5.41514e-06 Final line search alpha, max atom move = 1 5.41514e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.646 | 46.646 | 46.646 | 0.0 | 99.83 Neigh | 0.017291 | 0.017291 | 0.017291 | 0.0 | 0.04 Comm | 0.01828 | 0.01828 | 0.01828 | 0.0 | 0.04 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.00 Other | | 0.04294 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9656 ave 9656 max 9656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9656 Ave neighs/atom = 83.2414 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 12171 -669.6159 353.71733 353.71733 -292.54062 -127.61125 1481.3039 0 0 12200 -669.62236 -1.3264366 -1.3264366 -6.3899518 -15.219106 17.629748 0 0 12300 -669.6227 -9.992024 -9.992024 -10.521471 -17.623683 -1.8309174 0 0 12400 -669.62271 0.79245088 0.79245088 -3.7345431 4.0317768 2.080119 0 0 12500 -669.62271 -1.4819634 -1.4819634 0.65049204 -2.5721961 -2.5241862 0 0 12600 -669.62271 -0.0089249493 -0.0089249493 -0.0072858793 -0.021140232 0.0016512633 0 0 12691 -669.62271 0.00031554882 0.00031554882 0.00023761622 5.8822387e-05 0.00065020786 0 0 Loop time of 50.725 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.61590375 -669.622710532 -669.622710532 Force two-norm initial, final = 1.27546 1.65883e-06 Force max component initial, final = 1.17288 5.14718e-07 Final line search alpha, max atom move = 1 5.14718e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.636 | 50.636 | 50.636 | 0.0 | 99.82 Neigh | 0.022078 | 0.022078 | 0.022078 | 0.0 | 0.04 Comm | 0.020261 | 0.020261 | 0.020261 | 0.0 | 0.04 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0017438 | 0.0017438 | 0.0017438 | 0.0 | 0.00 Other | | 0.04492 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9704 ave 9704 max 9704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9704 Ave neighs/atom = 83.6552 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 12691 -669.46271 340.87034 340.87034 -306.51192 -103.34515 1432.4681 0 0 12700 -669.46796 -346.43853 -346.43853 -647.52341 164.96397 -556.75615 0 0 12800 -669.46885 -63.093371 -63.093371 -29.420144 -98.296267 -61.563703 0 0 12900 -669.46886 1.1317541 1.1317541 1.7810042 0.78664115 0.82761681 0 0 13000 -669.46886 1.4428977 1.4428977 0.93100393 0.98427496 2.4134141 0 0 13100 -669.46886 -0.3806325 -0.3806325 -0.32041014 -0.40324482 -0.41824253 0 0 13200 -669.46886 0.0074050152 0.0074050152 -0.053459291 -0.16659312 0.24226746 0 0 13273 -669.46886 0.0044548227 0.0044548227 0.0045533882 -0.011450079 0.020261159 0 0 Loop time of 56.3916 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.462708265 -669.468857162 -669.468857162 Force two-norm initial, final = 1.23255 2.26115e-05 Force max component initial, final = 1.13441 1.60422e-05 Final line search alpha, max atom move = 1 1.60422e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.296 | 56.296 | 56.296 | 0.0 | 99.83 Neigh | 0.020184 | 0.020184 | 0.020184 | 0.0 | 0.04 Comm | 0.021976 | 0.021976 | 0.021976 | 0.0 | 0.04 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0020151 | 0.0020151 | 0.0020151 | 0.0 | 0.00 Other | | 0.05116 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9736 ave 9736 max 9736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9736 Ave neighs/atom = 83.931 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 13273 -669.32413 294.83695 294.83695 -323.43862 -94.302318 1302.2518 0 0 13300 -669.32891 -33.984625 -33.984625 -35.441536 -48.127344 -18.384997 0 0 13400 -669.32915 8.5205146 8.5205146 1.9194468 23.012862 0.62923551 0 0 13500 -669.32916 -0.42757266 -0.42757266 0.83001308 -0.73185016 -1.3808809 0 0 13600 -669.32916 -0.9723284 -0.9723284 -0.96116064 -1.0705503 -0.88527429 0 0 13700 -669.32916 0.41875493 0.41875493 -0.91160293 0.91869856 1.2491692 0 0 13800 -669.32916 -0.42318706 -0.42318706 -0.6825462 -0.31290742 -0.27410754 0 0 13900 -669.32916 0.021462823 0.021462823 -0.02204509 0.023903603 0.062529955 0 0 13909 -669.32916 -0.0023082015 -0.0023082015 -0.016264455 -0.0099365818 0.019276432 0 0 Loop time of 59.4651 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.324131745 -669.329157651 -669.329157651 Force two-norm initial, final = 1.12677 2.56854e-05 Force max component initial, final = 1.03147 1.52655e-05 Final line search alpha, max atom move = 1 1.52655e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.376 | 59.376 | 59.376 | 0.0 | 99.85 Neigh | 0.013528 | 0.013528 | 0.013528 | 0.0 | 0.02 Comm | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.04 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0018597 | 0.0018597 | 0.0018597 | 0.0 | 0.00 Other | | 0.05233 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9736 ave 9736 max 9736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9736 Ave neighs/atom = 83.931 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 13909 -669.20384 231.70449 231.70449 -323.43225 -97.659215 1116.2049 0 0 14000 -669.20755 -7.8740653 -7.8740653 26.549576 -43.547507 -6.6242656 0 0 14100 -669.20756 1.6472347 1.6472347 2.7829841 2.2254379 -0.066717869 0 0 14200 -669.20756 0.18421581 0.18421581 0.35463587 -0.085331569 0.28334313 0 0 14300 -669.20756 0.078602967 0.078602967 -0.35208584 0.24288654 0.3450082 0 0 14400 -669.20756 0.0069334236 0.0069334236 -0.014624272 0.019916868 0.015507674 0 0 14468 -669.20756 0.0045398884 0.0045398884 0.0086971769 0.012728543 -0.007806055 0 0 Loop time of 53.3744 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.203837292 -669.207561867 -669.207561867 Force two-norm initial, final = 0.976044 2.61836e-05 Force max component initial, final = 0.884255 1.00852e-05 Final line search alpha, max atom move = 1 1.00852e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.292 | 53.292 | 53.292 | 0.0 | 99.85 Neigh | 0.01435 | 0.01435 | 0.01435 | 0.0 | 0.03 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 0.04 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 0.00 Other | | 0.0467 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9752 ave 9752 max 9752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9752 Ave neighs/atom = 84.069 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 14468 -669.10363 162.34387 162.34387 -303.69543 -108.59856 899.32559 0 0 14500 -669.10601 17.538058 17.538058 36.857436 17.730603 -1.9738643 0 0 14600 -669.10612 -0.44820396 -0.44820396 8.2888898 -19.151122 9.5176208 0 0 14700 -669.10612 0.15749977 0.15749977 0.13123806 0.35785319 -0.016591931 0 0 14800 -669.10612 0.32800609 0.32800609 0.33356531 0.5611396 0.089313354 0 0 14900 -669.10612 -0.014783914 -0.014783914 -0.012050243 -0.01620135 -0.01610015 0 0 14920 -669.10612 0.00025976539 0.00025976539 0.00047171214 0.00052848289 -0.00022089887 0 0 Loop time of 41.5832 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.103633399 -669.106118669 -669.106118669 Force two-norm initial, final = 0.799707 1.13984e-06 Force max component initial, final = 0.712541 4.18774e-07 Final line search alpha, max atom move = 1 4.18774e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.514 | 41.514 | 41.514 | 0.0 | 99.83 Neigh | 0.014328 | 0.014328 | 0.014328 | 0.0 | 0.03 Comm | 0.01588 | 0.01588 | 0.01588 | 0.0 | 0.04 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.00 Other | | 0.03715 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9752 ave 9752 max 9752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9752 Ave neighs/atom = 84.069 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 14920 -669.02398 98.598982 98.598982 -262.05511 -120.43971 678.29176 0 0 15000 -669.02545 2.4661652 2.4661652 2.2324744 2.0787118 3.0873095 0 0 15100 -669.02546 -0.21071607 -0.21071607 -0.19057763 -0.17900545 -0.26256512 0 0 15200 -669.02546 -0.23298328 -0.23298328 -0.13056555 -0.40401736 -0.16436691 0 0 15284 -669.02546 -0.0055993283 -0.0055993283 -0.0092578904 -0.0065695005 -0.00097059388 0 0 Loop time of 34.2458 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.023978786 -669.025458152 -669.025458152 Force two-norm initial, final = 0.617529 2.33487e-05 Force max component initial, final = 0.537469 7.33699e-06 Final line search alpha, max atom move = 1 7.33699e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.193 | 34.193 | 34.193 | 0.0 | 99.85 Neigh | 0.0086641 | 0.0086641 | 0.0086641 | 0.0 | 0.03 Comm | 0.012569 | 0.012569 | 0.012569 | 0.0 | 0.04 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.00 Other | | 0.03033 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9752 ave 9752 max 9752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9752 Ave neighs/atom = 84.069 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15284 WARNING: Energy due to